vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.02.13 09:06:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 8
NCORE = 16
SYSTEM = WS2__BiOCl_cent_opt
PREC = Normal
ENCUT = 520.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.30 1.46 0.99 0.73
NPAR = 128
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE W_sv 04Sep2015
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0016 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0023 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: WS2__BiOCl_cent_opt
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.416 0.125 0.318- 34 2.39 38 2.39 35 2.46
2 0.166 0.000 0.318- 33 2.39 45 2.39 34 2.46
3 0.416 0.125 0.415- 34 2.39 38 2.39 35 2.46
4 0.166 0.000 0.415- 33 2.39 45 2.39 34 2.46
5 0.916 0.125 0.318- 36 2.39 40 2.39 33 2.46
6 0.666 0.000 0.318- 35 2.39 47 2.39 36 2.46
7 0.916 0.125 0.415- 36 2.39 40 2.39 33 2.46
8 0.666 0.000 0.415- 35 2.39 47 2.39 36 2.46
9 0.416 0.375 0.318- 38 2.39 42 2.39 39 2.46
10 0.166 0.250 0.318- 33 2.39 37 2.39 38 2.46
11 0.416 0.375 0.415- 38 2.39 42 2.39 39 2.46
12 0.166 0.250 0.415- 33 2.39 37 2.39 38 2.46
13 0.916 0.375 0.318- 40 2.39 44 2.39 37 2.46
14 0.666 0.250 0.318- 35 2.39 39 2.39 40 2.46
15 0.916 0.375 0.415- 40 2.39 44 2.39 37 2.46
16 0.666 0.250 0.415- 35 2.39 39 2.39 40 2.46
17 0.416 0.625 0.318- 42 2.39 46 2.39 43 2.46
18 0.166 0.500 0.318- 37 2.39 41 2.39 42 2.46
19 0.416 0.625 0.415- 42 2.39 46 2.39 43 2.46
20 0.166 0.500 0.415- 37 2.39 41 2.39 42 2.46
21 0.916 0.625 0.318- 44 2.39 48 2.39 41 2.46
22 0.666 0.500 0.318- 39 2.39 43 2.39 44 2.46
23 0.916 0.625 0.415- 44 2.39 48 2.39 41 2.46
24 0.666 0.500 0.415- 39 2.39 43 2.39 44 2.46
25 0.416 0.875 0.318- 34 2.39 46 2.39 47 2.46
26 0.166 0.750 0.318- 41 2.39 45 2.39 46 2.46
27 0.416 0.875 0.415- 34 2.39 46 2.39 47 2.46
28 0.166 0.750 0.415- 41 2.39 45 2.39 46 2.46
29 0.916 0.875 0.318- 36 2.39 48 2.39 45 2.46
30 0.666 0.750 0.318- 43 2.39 47 2.39 48 2.46
31 0.916 0.875 0.415- 36 2.39 48 2.39 45 2.46
32 0.666 0.750 0.415- 43 2.39 47 2.39 48 2.46
33 0.083 0.125 0.367- 2 2.39 4 2.39 10 2.39 12 2.39 5 2.46 7 2.46 37 3.04 45 3.04
34 0.333 0.000 0.367- 1 2.39 3 2.39 25 2.39 27 2.39 2 2.46 4 2.46 38 3.04 46 3.04
35 0.583 0.125 0.367- 6 2.39 8 2.39 14 2.39 16 2.39 1 2.46 3 2.46 39 3.04 47 3.04
36 0.833 0.000 0.367- 5 2.39 7 2.39 29 2.39 31 2.39 6 2.46 8 2.46 40 3.04 48 3.04
37 0.083 0.375 0.367- 10 2.39 12 2.39 18 2.39 20 2.39 13 2.46 15 2.46 33 3.04 41 3.04
38 0.333 0.250 0.367- 1 2.39 3 2.39 9 2.39 11 2.39 10 2.46 12 2.46 34 3.04 42 3.04
39 0.583 0.375 0.367- 14 2.39 16 2.39 22 2.39 24 2.39 9 2.46 11 2.46 35 3.04 43 3.04
40 0.833 0.250 0.367- 5 2.39 7 2.39 13 2.39 15 2.39 14 2.46 16 2.46 36 3.04 44 3.04
41 0.083 0.625 0.367- 18 2.39 20 2.39 26 2.39 28 2.39 21 2.46 23 2.46 37 3.04 45 3.04
42 0.333 0.500 0.367- 9 2.39 11 2.39 17 2.39 19 2.39 18 2.46 20 2.46 38 3.04 46 3.04
43 0.583 0.625 0.367- 22 2.39 24 2.39 30 2.39 32 2.39 17 2.46 19 2.46 39 3.04 47 3.04
44 0.833 0.500 0.367- 13 2.39 15 2.39 21 2.39 23 2.39 22 2.46 24 2.46 40 3.04 48 3.04
45 0.083 0.875 0.367- 2 2.39 4 2.39 26 2.39 28 2.39 29 2.46 31 2.46 33 3.04 41 3.04
46 0.333 0.750 0.367- 17 2.39 19 2.39 25 2.39 27 2.39 26 2.46 28 2.46 34 3.04 42 3.04
47 0.583 0.875 0.367- 6 2.39 8 2.39 30 2.39 32 2.39 25 2.46 27 2.46 35 3.04 43 3.04
48 0.833 0.750 0.367- 21 2.39 23 2.39 29 2.39 31 2.39 30 2.46 32 2.46 36 3.04 44 3.04
49 0.250 0.102 0.562- 86 2.27 88 2.27 85 2.39 97 2.39
50 0.084 0.269 0.640- 85 2.27 89 2.27 92 2.39 86 2.39
51 0.584 0.102 0.562- 90 2.27 88 2.27 87 2.39 99 2.39
52 0.417 0.269 0.640- 85 2.27 87 2.27 94 2.39 88 2.39
53 0.917 0.102 0.562- 86 2.27 90 2.27 89 2.39 101 2.39
54 0.750 0.269 0.640- 87 2.27 89 2.27 96 2.39 90 2.39
55 0.250 0.435 0.562- 92 2.27 94 2.27 85 2.39 91 2.39
56 0.084 0.602 0.640- 91 2.27 95 2.27 92 2.39 98 2.39
57 0.584 0.435 0.562- 96 2.27 94 2.27 87 2.39 93 2.39
58 0.417 0.602 0.640- 91 2.27 93 2.27 94 2.39 100 2.39
59 0.917 0.435 0.562- 92 2.27 96 2.27 89 2.39 95 2.39
60 0.750 0.602 0.640- 93 2.27 95 2.27 96 2.39 102 2.39
61 0.250 0.769 0.562- 98 2.27 100 2.27 97 2.39 91 2.39
62 0.084 0.935 0.640- 97 2.27 101 2.27 98 2.39 86 2.39
63 0.584 0.769 0.562- 102 2.27 100 2.27 99 2.39 93 2.39
64 0.417 0.935 0.640- 97 2.27 99 2.27 100 2.39 88 2.39
65 0.917 0.769 0.562- 98 2.27 102 2.27 101 2.39 95 2.39
66 0.750 0.935 0.640- 99 2.27 101 2.27 102 2.39 90 2.39
67 0.084 0.272 0.503-
68 0.250 0.102 0.682-
69 0.417 0.272 0.503-
70 0.584 0.102 0.682-
71 0.751 0.272 0.503-
72 0.917 0.102 0.682-
73 0.084 0.605 0.503-
74 0.250 0.435 0.682-
75 0.417 0.605 0.503-
76 0.584 0.435 0.682-
77 0.751 0.605 0.503-
78 0.917 0.435 0.682-
79 0.084 0.938 0.503-
80 0.250 0.769 0.682-
81 0.417 0.938 0.503-
82 0.584 0.769 0.682-
83 0.751 0.938 0.503-
84 0.917 0.769 0.682-
85 0.250 0.269 0.601- 50 2.27 52 2.27 55 2.39 49 2.39
86 0.084 0.102 0.601- 49 2.27 53 2.27 62 2.39 50 2.39
87 0.584 0.269 0.601- 54 2.27 52 2.27 57 2.39 51 2.39
88 0.417 0.102 0.601- 49 2.27 51 2.27 64 2.39 52 2.39
89 0.917 0.269 0.601- 54 2.27 50 2.27 59 2.39 53 2.39
90 0.750 0.102 0.601- 51 2.27 53 2.27 66 2.39 54 2.39
91 0.250 0.602 0.601- 56 2.27 58 2.27 55 2.39 61 2.39
92 0.084 0.435 0.601- 55 2.27 59 2.27 50 2.39 56 2.39
93 0.584 0.602 0.601- 60 2.27 58 2.27 57 2.39 63 2.39
94 0.417 0.435 0.601- 55 2.27 57 2.27 52 2.39 58 2.39
95 0.917 0.602 0.601- 60 2.27 56 2.27 59 2.39 65 2.39
96 0.750 0.435 0.601- 57 2.27 59 2.27 54 2.39 60 2.39
97 0.250 0.935 0.601- 62 2.27 64 2.27 61 2.39 49 2.39
98 0.084 0.769 0.601- 61 2.27 65 2.27 62 2.39 56 2.39
99 0.584 0.935 0.601- 66 2.27 64 2.27 63 2.39 51 2.39
100 0.417 0.769 0.601- 61 2.27 63 2.27 64 2.39 58 2.39
101 0.917 0.935 0.601- 66 2.27 62 2.27 65 2.39 53 2.39
102 0.750 0.769 0.601- 63 2.27 65 2.27 66 2.39 60 2.39
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4491.0340
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
position of ions in fractional coordinates (direct lattice)
0.415860000 0.125440000 0.318050000
0.165860000 0.000440000 0.318050000
0.415860000 0.125440000 0.415170000
0.165860000 0.000440000 0.415170000
0.915860000 0.125440000 0.318050000
0.665860000 0.000440000 0.318050000
0.915860000 0.125440000 0.415170000
0.665860000 0.000440000 0.415170000
0.415860000 0.375440000 0.318050000
0.165860000 0.250440000 0.318050000
0.415860000 0.375440000 0.415170000
0.165860000 0.250440000 0.415170000
0.915860000 0.375440000 0.318050000
0.665860000 0.250440000 0.318050000
0.915860000 0.375440000 0.415170000
0.665860000 0.250440000 0.415170000
0.415860000 0.625440000 0.318050000
0.165860000 0.500440000 0.318050000
0.415860000 0.625440000 0.415170000
0.165860000 0.500440000 0.415170000
0.915860000 0.625440000 0.318050000
0.665860000 0.500440000 0.318050000
0.915860000 0.625440000 0.415170000
0.665860000 0.500440000 0.415170000
0.415860000 0.875440000 0.318050000
0.165860000 0.750440000 0.318050000
0.415860000 0.875440000 0.415170000
0.165860000 0.750440000 0.415170000
0.915860000 0.875440000 0.318050000
0.665860000 0.750440000 0.318050000
0.915860000 0.875440000 0.415170000
0.665860000 0.750440000 0.415170000
0.082520000 0.125440000 0.366610000
0.332530000 0.000440000 0.366610000
0.582520000 0.125440000 0.366610000
0.832530000 0.000440000 0.366610000
0.082520000 0.375440000 0.366610000
0.332530000 0.250440000 0.366610000
0.582520000 0.375440000 0.366610000
0.832530000 0.250440000 0.366610000
0.082520000 0.625440000 0.366610000
0.332530000 0.500440000 0.366610000
0.582520000 0.625440000 0.366610000
0.832530000 0.500440000 0.366610000
0.082520000 0.875440000 0.366610000
0.332530000 0.750440000 0.366610000
0.582520000 0.875440000 0.366610000
0.832530000 0.750440000 0.366610000
0.250480000 0.102030000 0.562100000
0.083820000 0.268700000 0.639820000
0.583820000 0.102030000 0.562100000
0.417150000 0.268700000 0.639810000
0.917150000 0.102030000 0.562100000
0.750480000 0.268700000 0.639820000
0.250480000 0.435360000 0.562100000
0.083820000 0.602030000 0.639810000
0.583820000 0.435360000 0.562100000
0.417150000 0.602030000 0.639810000
0.917150000 0.435360000 0.562100000
0.750480000 0.602030000 0.639810000
0.250480000 0.768700000 0.562100000
0.083820000 0.935360000 0.639820000
0.583820000 0.768700000 0.562100000
0.417150000 0.935360000 0.639810000
0.917150000 0.768700000 0.562100000
0.750480000 0.935360000 0.639820000
0.083840000 0.271520000 0.502860000
0.250480000 0.102030000 0.681950000
0.417170000 0.271520000 0.502860000
0.583820000 0.102030000 0.681950000
0.750500000 0.271520000 0.502860000
0.917150000 0.102030000 0.681950000
0.083840000 0.604850000 0.502860000
0.250480000 0.435360000 0.681950000
0.417170000 0.604850000 0.502860000
0.583820000 0.435360000 0.681950000
0.750500000 0.604850000 0.502860000
0.917150000 0.435360000 0.681950000
0.083840000 0.938180000 0.502860000
0.250480000 0.768700000 0.681950000
0.417170000 0.938180000 0.502860000
0.583820000 0.768700000 0.681950000
0.750500000 0.938180000 0.502860000
0.917150000 0.768700000 0.681950000
0.250470000 0.268710000 0.600970000
0.083830000 0.102030000 0.600970000
0.583830000 0.268710000 0.600970000
0.417150000 0.102030000 0.600970000
0.917150000 0.268710000 0.600970000
0.750470000 0.102030000 0.600970000
0.250470000 0.602030000 0.600970000
0.083830000 0.435350000 0.600970000
0.583830000 0.602030000 0.600970000
0.417150000 0.435350000 0.600970000
0.917150000 0.602030000 0.600970000
0.750470000 0.435350000 0.600970000
0.250470000 0.935350000 0.600970000
0.083830000 0.768710000 0.600970000
0.583830000 0.935350000 0.600970000
0.417150000 0.768710000 0.600970000
0.917150000 0.935350000 0.600970000
0.750470000 0.768710000 0.600970000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.029413668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.027367943 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.030734051 0.000000000 0.000000000 1.000000000
Length of vectors
0.029413668 0.027367943 0.030734051
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.333333 -0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029414 0.000000 0.000000 2.000000
0.000000 0.027368 0.000000 2.000000
0.029414 0.027368 0.000000 2.000000
0.029414 -0.027368 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 552
number of dos NEDOS = 301 number of ions NIONS = 102
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 860160
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 87650
dimension x,y,z NGX = 64 NGY = 70 NGZ = 192
dimension x,y,z NGXF= 128 NGYF= 140 NGZF= 384
support grid NGXF= 256 NGYF= 280 NGZF= 768
ions per type = 32 16 18 18 18
NGX,Y,Z is equivalent to a cutoff of 9.39, 9.55, 9.81 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.78, 19.11, 19.62 a.u.
SYSTEM = WS2__BiOCl_cent_opt
POSCAR = WS2__BiOCl_cent_opt
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 21.07 22.65 60.50*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.293E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07183.85208.98 35.45 16.00
Ionic Valenz
ZVAL = 6.00 14.00 15.00 7.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.30 1.46 0.99 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 920.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.45E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.03 297.13
Fermi-wavevector in a.u.,A,eV,Ry = 0.965062 1.823703 12.671720 0.931345
Thomas-Fermi vector in A = 2.094747
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 92
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.02941367 0.00000000 0.00000000 0.222
0.00000000 0.02736794 0.00000000 0.222
0.02941367 0.02736794 0.00000000 0.222
0.02941367 -0.02736794 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.33333333 -0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.41586000 0.12544000 0.31805000
0.16586000 0.00044000 0.31805000
0.41586000 0.12544000 0.41517000
0.16586000 0.00044000 0.41517000
0.91586000 0.12544000 0.31805000
0.66586000 0.00044000 0.31805000
0.91586000 0.12544000 0.41517000
0.66586000 0.00044000 0.41517000
0.41586000 0.37544000 0.31805000
0.16586000 0.25044000 0.31805000
0.41586000 0.37544000 0.41517000
0.16586000 0.25044000 0.41517000
0.91586000 0.37544000 0.31805000
0.66586000 0.25044000 0.31805000
0.91586000 0.37544000 0.41517000
0.66586000 0.25044000 0.41517000
0.41586000 0.62544000 0.31805000
0.16586000 0.50044000 0.31805000
0.41586000 0.62544000 0.41517000
0.16586000 0.50044000 0.41517000
0.91586000 0.62544000 0.31805000
0.66586000 0.50044000 0.31805000
0.91586000 0.62544000 0.41517000
0.66586000 0.50044000 0.41517000
0.41586000 0.87544000 0.31805000
0.16586000 0.75044000 0.31805000
0.41586000 0.87544000 0.41517000
0.16586000 0.75044000 0.41517000
0.91586000 0.87544000 0.31805000
0.66586000 0.75044000 0.31805000
0.91586000 0.87544000 0.41517000
0.66586000 0.75044000 0.41517000
0.08252000 0.12544000 0.36661000
0.33253000 0.00044000 0.36661000
0.58252000 0.12544000 0.36661000
0.83253000 0.00044000 0.36661000
0.08252000 0.37544000 0.36661000
0.33253000 0.25044000 0.36661000
0.58252000 0.37544000 0.36661000
0.83253000 0.25044000 0.36661000
0.08252000 0.62544000 0.36661000
0.33253000 0.50044000 0.36661000
0.58252000 0.62544000 0.36661000
0.83253000 0.50044000 0.36661000
0.08252000 0.87544000 0.36661000
0.33253000 0.75044000 0.36661000
0.58252000 0.87544000 0.36661000
0.83253000 0.75044000 0.36661000
0.25048000 0.10203000 0.56210000
0.08382000 0.26870000 0.63982000
0.58382000 0.10203000 0.56210000
0.41715000 0.26870000 0.63981000
0.91715000 0.10203000 0.56210000
0.75048000 0.26870000 0.63982000
0.25048000 0.43536000 0.56210000
0.08382000 0.60203000 0.63981000
0.58382000 0.43536000 0.56210000
0.41715000 0.60203000 0.63981000
0.91715000 0.43536000 0.56210000
0.75048000 0.60203000 0.63981000
0.25048000 0.76870000 0.56210000
0.08382000 0.93536000 0.63982000
0.58382000 0.76870000 0.56210000
0.41715000 0.93536000 0.63981000
0.91715000 0.76870000 0.56210000
0.75048000 0.93536000 0.63982000
0.08384000 0.27152000 0.50286000
0.25048000 0.10203000 0.68195000
0.41717000 0.27152000 0.50286000
0.58382000 0.10203000 0.68195000
0.75050000 0.27152000 0.50286000
0.91715000 0.10203000 0.68195000
0.08384000 0.60485000 0.50286000
0.25048000 0.43536000 0.68195000
0.41717000 0.60485000 0.50286000
0.58382000 0.43536000 0.68195000
0.75050000 0.60485000 0.50286000
0.91715000 0.43536000 0.68195000
0.08384000 0.93818000 0.50286000
0.25048000 0.76870000 0.68195000
0.41717000 0.93818000 0.50286000
0.58382000 0.76870000 0.68195000
0.75050000 0.93818000 0.50286000
0.91715000 0.76870000 0.68195000
0.25047000 0.26871000 0.60097000
0.08383000 0.10203000 0.60097000
0.58383000 0.26871000 0.60097000
0.41715000 0.10203000 0.60097000
0.91715000 0.26871000 0.60097000
0.75047000 0.10203000 0.60097000
0.25047000 0.60203000 0.60097000
0.08383000 0.43535000 0.60097000
0.58383000 0.60203000 0.60097000
0.41715000 0.43535000 0.60097000
0.91715000 0.60203000 0.60097000
0.75047000 0.43535000 0.60097000
0.25047000 0.93535000 0.60097000
0.08383000 0.76871000 0.60097000
0.58383000 0.93535000 0.60097000
0.41715000 0.76871000 0.60097000
0.91715000 0.93535000 0.60097000
0.75047000 0.76871000 0.60097000
position of ions in cartesian coordinates (Angst):
4.71277504 1.52782157 10.34845678
1.87962504 0.00535907 10.34845678
4.71277504 1.52782157 13.50846974
1.87962504 0.00535907 13.50846974
10.37907504 1.52782157 10.34845678
7.54592504 0.00535907 10.34845678
10.37907504 1.52782157 13.50846974
7.54592504 0.00535907 13.50846974
4.71277504 4.57274657 10.34845678
1.87962504 3.05028407 10.34845678
4.71277504 4.57274657 13.50846974
1.87962504 3.05028407 13.50846974
10.37907504 4.57274657 10.34845678
7.54592504 3.05028407 10.34845678
10.37907504 4.57274657 13.50846974
7.54592504 3.05028407 13.50846974
4.71277504 7.61767157 10.34845678
1.87962504 6.09520907 10.34845678
4.71277504 7.61767157 13.50846974
1.87962504 6.09520907 13.50846974
10.37907504 7.61767157 10.34845678
7.54592504 6.09520907 10.34845678
10.37907504 7.61767157 13.50846974
7.54592504 6.09520907 13.50846974
4.71277504 10.66259657 10.34845678
1.87962504 9.14013407 10.34845678
4.71277504 10.66259657 13.50846974
1.87962504 9.14013407 13.50846974
10.37907504 10.66259657 10.34845678
7.54592504 9.14013407 10.34845678
10.37907504 10.66259657 13.50846974
7.54592504 9.14013407 13.50846974
0.93516615 1.52782157 11.92846326
3.76842948 0.00535907 11.92846326
6.60146615 1.52782157 11.92846326
9.43472948 0.00535907 11.92846326
0.93516615 4.57274657 11.92846326
3.76842948 3.05028407 11.92846326
6.60146615 4.57274657 11.92846326
9.43472948 3.05028407 11.92846326
0.93516615 7.61767157 11.92846326
3.76842948 6.09520907 11.92846326
6.60146615 7.61767157 11.92846326
9.43472948 6.09520907 11.92846326
0.93516615 10.66259657 11.92846326
3.76842948 9.14013407 11.92846326
6.60146615 10.66259657 11.92846326
9.43472948 9.14013407 11.92846326
2.83858965 1.24269479 18.28916068
0.94989853 3.27268539 20.81795194
6.61619853 1.24269479 18.28916068
4.72739409 3.27268539 20.81762657
10.39369409 1.24269479 18.28916068
8.50488965 3.27268539 20.81795194
2.83858965 5.30255419 18.28916068
0.94989853 7.33254479 20.81762657
6.61619853 5.30255419 18.28916068
4.72739409 7.33254479 20.81762657
10.39369409 5.30255419 18.28916068
8.50488965 7.33254479 20.81762657
2.83858965 9.36253539 18.28916068
0.94989853 11.39240419 20.81795194
6.61619853 9.36253539 18.28916068
4.72739409 11.39240419 20.81762657
10.39369409 9.36253539 18.28916068
8.50488965 11.39240419 20.81795194
0.95012518 3.30703214 16.36165689
2.83858965 1.24269479 22.18874422
4.72762074 3.30703214 16.36165689
6.61619853 1.24269479 22.18874422
8.50511630 3.30703214 16.36165689
10.39369409 1.24269479 22.18874422
0.95012518 7.36689154 16.36165689
2.83858965 5.30255419 22.18874422
4.72762074 7.36689154 16.36165689
6.61619853 5.30255419 22.18874422
8.50511630 7.36689154 16.36165689
10.39369409 5.30255419 22.18874422
0.95012518 11.42675095 16.36165689
2.83858965 9.36253539 22.18874422
4.72762074 11.42675095 16.36165689
6.61619853 9.36253539 22.18874422
8.50511630 11.42675095 16.36165689
10.39369409 9.36253539 22.18874422
2.83847632 3.27280719 19.55388168
0.95001186 1.24269479 19.55388168
6.61631186 3.27280719 19.55388168
4.72739409 1.24269479 19.55388168
10.39369409 3.27280719 19.55388168
8.50477632 1.24269479 19.55388168
2.83847632 7.33254479 19.55388168
0.95001186 5.30243239 19.55388168
6.61631186 7.33254479 19.55388168
4.72739409 5.30243239 19.55388168
10.39369409 7.33254479 19.55388168
8.50477632 5.30243239 19.55388168
2.83847632 11.39228239 19.55388168
0.95001186 9.36265719 19.55388168
6.61631186 11.39228239 19.55388168
4.72739409 9.36265719 19.55388168
10.39369409 11.39228239 19.55388168
8.50477632 9.36265719 19.55388168
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 120799
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 121022
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 120955
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 120906
k-point 5 : 0.3333-0.3333 0.0000 plane waves: 120906
maximum and minimum number of plane-waves per node : 7611 7500
maximum number of plane-waves: 121022
maximum index in each direction:
IXMAX= 21 IYMAX= 22 IZMAX= 60
IXMIN= -21 IYMIN= -22 IZMIN= -60
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 250 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 128185. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 39679. kBytes
fftplans : 9576. kBytes
grid : 6473. kBytes
one-center: 108. kBytes
wavefun : 42349. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 45 NGZ =121
(NGX =128 NGY =140 NGZ =384)
gives a total of 234135 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 920.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 892 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) : 0.1020627E+05 (-0.4479965E+05)
number of electron 920.0000000 magnetization
augmentation part 920.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512652.48711559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3059.23603550
PAW double counting = 72624.08938753 -71663.76184349
entropy T*S EENTRO = -0.04354708
eigenvalues EBANDS = -3882.06862225
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10206.26817547 eV
energy without entropy = 10206.31172255 energy(sigma->0) = 10206.28994901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) :-0.9580149E+04 (-0.9342173E+04)
number of electron 920.0000000 magnetization
augmentation part 920.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512652.48711559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3059.23603550
PAW double counting = 72624.08938753 -71663.76184349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -13462.26117421
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 626.11917059 eV
energy without entropy = 626.11917059 energy(sigma->0) = 626.11917059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) :-0.1246549E+04 (-0.1226291E+04)
number of electron 920.0000000 magnetization
augmentation part 920.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512652.48711559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3059.23603550
PAW double counting = 72624.08938753 -71663.76184349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14708.81036884
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -620.43002405 eV
energy without entropy = -620.43002405 energy(sigma->0) = -620.43002405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7336
total energy-change (2. order) :-0.7495656E+02 (-0.7438686E+02)
number of electron 920.0000000 magnetization
augmentation part 920.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512652.48711559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3059.23603550
PAW double counting = 72624.08938753 -71663.76184349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14783.76693150
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -695.38658671 eV
energy without entropy = -695.38658671 energy(sigma->0) = -695.38658671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) :-0.2186287E+01 (-0.2177928E+01)
number of electron 920.0000008 magnetization
augmentation part 139.7516907 magnetization
Broyden mixing:
rms(total) = 0.11391E+02 rms(broyden)= 0.11391E+02
rms(prec ) = 0.11477E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512652.48711559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3059.23603550
PAW double counting = 72624.08938753 -71663.76184349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14785.95321859
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -697.57287380 eV
energy without entropy = -697.57287380 energy(sigma->0) = -697.57287380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6578
total energy-change (2. order) : 0.6361270E+02 (-0.2474769E+02)
number of electron 920.0000009 magnetization
augmentation part 141.2409828 magnetization
Broyden mixing:
rms(total) = 0.46855E+01 rms(broyden)= 0.46851E+01
rms(prec ) = 0.47097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
1.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512624.26489335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3077.72416071
PAW double counting = 85036.89627576 -84078.79085680
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14766.82874555
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -633.96017839 eV
energy without entropy = -633.96017839 energy(sigma->0) = -633.96017839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7047
total energy-change (2. order) : 0.2821451E+01 (-0.4415396E+01)
number of electron 920.0000008 magnetization
augmentation part 141.8364208 magnetization
Broyden mixing:
rms(total) = 0.21168E+01 rms(broyden)= 0.21168E+01
rms(prec ) = 0.21256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
0.9273 2.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512600.58873674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.50501402
PAW double counting = 96395.29547452 -95442.35004468
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14780.30431569
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.13872774 eV
energy without entropy = -631.13872774 energy(sigma->0) = -631.13872774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7331
total energy-change (2. order) :-0.3692171E+00 (-0.1625209E+01)
number of electron 920.0000008 magnetization
augmentation part 141.0350991 magnetization
Broyden mixing:
rms(total) = 0.47917E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.48759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.2840 1.2410 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512665.82400657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3076.15952016
PAW double counting = 105149.06149696 -104197.14705178
entropy T*S EENTRO = -0.00626890
eigenvalues EBANDS = -14715.05551551
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.50794480 eV
energy without entropy = -631.50167590 energy(sigma->0) = -631.50481035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7048
total energy-change (2. order) : 0.1436259E+00 (-0.2157031E+00)
number of electron 920.0000008 magnetization
augmentation part 141.2893884 magnetization
Broyden mixing:
rms(total) = 0.22238E+00 rms(broyden)= 0.22238E+00
rms(prec ) = 0.22526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
2.1628 1.6001 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512626.47507083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.00757559
PAW double counting = 106644.78695706 -105699.14953785
entropy T*S EENTRO = -0.00744271
eigenvalues EBANDS = -14746.83068101
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.36431891 eV
energy without entropy = -631.35687621 energy(sigma->0) = -631.36059756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7570
total energy-change (2. order) :-0.1045503E-01 (-0.5187032E-01)
number of electron 920.0000008 magnetization
augmentation part 141.1631347 magnetization
Broyden mixing:
rms(total) = 0.92203E-01 rms(broyden)= 0.92200E-01
rms(prec ) = 0.93880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.4117 0.8940 0.8940 1.3314 1.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512636.08919889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.34447340
PAW double counting = 106604.90054384 -105660.39214372
entropy T*S EENTRO = -0.00743175
eigenvalues EBANDS = -14736.43489766
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.37477394 eV
energy without entropy = -631.36734219 energy(sigma->0) = -631.37105806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8067
total energy-change (2. order) :-0.6810082E-02 (-0.9445874E-02)
number of electron 920.0000008 magnetization
augmentation part 141.1310942 magnetization
Broyden mixing:
rms(total) = 0.43188E-01 rms(broyden)= 0.43187E-01
rms(prec ) = 0.44419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.0507 2.0507 1.3468 0.8778 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512640.42180394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.61290211
PAW double counting = 106881.40595584 -105938.25448094
entropy T*S EENTRO = -0.00715231
eigenvalues EBANDS = -14731.02088562
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.38158402 eV
energy without entropy = -631.37443171 energy(sigma->0) = -631.37800787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8091
total energy-change (2. order) :-0.2975738E-02 (-0.1827802E-02)
number of electron 920.0000008 magnetization
augmentation part 141.1300480 magnetization
Broyden mixing:
rms(total) = 0.28358E-01 rms(broyden)= 0.28358E-01
rms(prec ) = 0.29572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
2.0810 2.0810 1.2880 0.9902 0.9902 0.9017 0.7135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512643.47074828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.67461772
PAW double counting = 106744.48990939 -105801.92468890
entropy T*S EENTRO = -0.00753221
eigenvalues EBANDS = -14727.44999832
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.38455976 eV
energy without entropy = -631.37702755 energy(sigma->0) = -631.38079365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8466
total energy-change (2. order) :-0.1210314E-02 (-0.4504441E-03)
number of electron 920.0000008 magnetization
augmentation part 141.1300244 magnetization
Broyden mixing:
rms(total) = 0.22189E-01 rms(broyden)= 0.22188E-01
rms(prec ) = 0.23186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.6755 2.6755 1.7769 1.2614 1.0927 0.8565 0.8565 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512645.39951624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.66254135
PAW double counting = 106716.79063708 -105774.41826948
entropy T*S EENTRO = -0.00736536
eigenvalues EBANDS = -14725.31767825
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.38577007 eV
energy without entropy = -631.37840471 energy(sigma->0) = -631.38208739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6457
total energy-change (2. order) :-0.3005777E-02 (-0.2452805E-03)
number of electron 920.0000008 magnetization
augmentation part 141.1339591 magnetization
Broyden mixing:
rms(total) = 0.97111E-02 rms(broyden)= 0.97106E-02
rms(prec ) = 0.10550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
2.5631 2.5631 1.7156 1.2936 1.2936 0.9112 0.9112 0.8237 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512650.27722204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.66190913
PAW double counting = 106646.12132999 -105704.16936142
entropy T*S EENTRO = -0.00728339
eigenvalues EBANDS = -14720.02202896
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.38877585 eV
energy without entropy = -631.38149246 energy(sigma->0) = -631.38513416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7524
total energy-change (2. order) :-0.8432099E-03 (-0.8677939E-04)
number of electron 920.0000008 magnetization
augmentation part 141.1334856 magnetization
Broyden mixing:
rms(total) = 0.36215E-02 rms(broyden)= 0.36206E-02
rms(prec ) = 0.48240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
2.5167 2.5167 1.7548 1.3206 1.3206 1.0758 0.8619 0.8619 0.6700 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512651.32719950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.69072035
PAW double counting = 106681.33771219 -105739.46043904
entropy T*S EENTRO = -0.00739048
eigenvalues EBANDS = -14718.92690343
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.38961906 eV
energy without entropy = -631.38222858 energy(sigma->0) = -631.38592382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8429
total energy-change (2. order) :-0.1046879E-02 (-0.3044442E-04)
number of electron 920.0000008 magnetization
augmentation part 141.1311572 magnetization
Broyden mixing:
rms(total) = 0.36960E-02 rms(broyden)= 0.36953E-02
rms(prec ) = 0.45038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.9357 2.9357 2.3754 1.5891 1.2384 1.2384 0.8725 0.8725 0.7522 0.7522
0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512652.64085830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.69994305
PAW double counting = 106685.41545078 -105743.50216326
entropy T*S EENTRO = -0.00735385
eigenvalues EBANDS = -14717.65956521
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39066594 eV
energy without entropy = -631.38331209 energy(sigma->0) = -631.38698901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6510
total energy-change (2. order) :-0.2327813E-02 (-0.3950709E-04)
number of electron 920.0000008 magnetization
augmentation part 141.1301077 magnetization
Broyden mixing:
rms(total) = 0.19378E-02 rms(broyden)= 0.19364E-02
rms(prec ) = 0.22690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
3.9292 2.3496 2.3496 1.6822 1.3346 1.3346 1.0808 0.8601 0.8601 0.8071
0.6143 0.5511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512655.99297248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70868685
PAW double counting = 106676.93819021 -105735.00877158
entropy T*S EENTRO = -0.00732972
eigenvalues EBANDS = -14714.33467788
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39299375 eV
energy without entropy = -631.38566403 energy(sigma->0) = -631.38932889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7332
total energy-change (2. order) :-0.5678202E-03 (-0.1127321E-04)
number of electron 920.0000008 magnetization
augmentation part 141.1305310 magnetization
Broyden mixing:
rms(total) = 0.16049E-02 rms(broyden)= 0.16033E-02
rms(prec ) = 0.17915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
4.4390 2.4552 2.2521 2.2521 1.5466 1.2410 1.2410 0.8731 0.8731 0.7739
0.7739 0.5544 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512656.91851200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70600543
PAW double counting = 106674.28576521 -105732.38551441
entropy T*S EENTRO = -0.00733631
eigenvalues EBANDS = -14713.37785034
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39356157 eV
energy without entropy = -631.38622527 energy(sigma->0) = -631.38989342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6749
total energy-change (2. order) :-0.7211066E-03 (-0.6515943E-05)
number of electron 920.0000008 magnetization
augmentation part 141.1313067 magnetization
Broyden mixing:
rms(total) = 0.68509E-03 rms(broyden)= 0.68132E-03
rms(prec ) = 0.79789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
5.7122 2.8338 2.3454 2.3454 1.5248 1.2835 1.2835 1.1074 0.8713 0.8713
0.8139 0.8139 0.5996 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512658.00349502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70489021
PAW double counting = 106673.89654579 -105732.01259600
entropy T*S EENTRO = -0.00736153
eigenvalues EBANDS = -14712.27614699
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39428268 eV
energy without entropy = -631.38692115 energy(sigma->0) = -631.39060192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7395
total energy-change (2. order) :-0.3584556E-03 (-0.3678717E-05)
number of electron 920.0000008 magnetization
augmentation part 141.1309471 magnetization
Broyden mixing:
rms(total) = 0.38079E-03 rms(broyden)= 0.37396E-03
rms(prec ) = 0.43455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
6.3232 2.9491 2.2302 2.2302 1.8440 1.5079 1.2235 1.2235 0.8770 0.8770
0.8252 0.8252 0.6995 0.5508 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512658.68663236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70602631
PAW double counting = 106674.81834133 -105732.92670742
entropy T*S EENTRO = -0.00735741
eigenvalues EBANDS = -14711.60219242
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39464114 eV
energy without entropy = -631.38728372 energy(sigma->0) = -631.39096243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7679
total energy-change (2. order) :-0.1136158E-03 (-0.8738959E-06)
number of electron 920.0000008 magnetization
augmentation part 141.1309362 magnetization
Broyden mixing:
rms(total) = 0.32476E-03 rms(broyden)= 0.31675E-03
rms(prec ) = 0.35392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6765
6.9553 2.9103 2.5681 2.1922 2.1922 1.5162 1.2050 1.2050 0.8859 0.8859
0.9093 0.9093 0.7545 0.5491 0.5924 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512658.92101209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70616298
PAW double counting = 106674.88689924 -105732.99472332
entropy T*S EENTRO = -0.00735528
eigenvalues EBANDS = -14711.36860712
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39475475 eV
energy without entropy = -631.38739947 energy(sigma->0) = -631.39107711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7230
total energy-change (2. order) :-0.6535223E-04 (-0.2659554E-06)
number of electron 920.0000008 magnetization
augmentation part 141.1310280 magnetization
Broyden mixing:
rms(total) = 0.15686E-03 rms(broyden)= 0.13952E-03
rms(prec ) = 0.18058E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
7.1237 3.3993 2.5408 2.3041 2.3041 1.4719 1.4719 1.2171 1.2171 0.8741
0.8741 0.8674 0.8674 0.8093 0.6130 0.5488 0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.08028967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70593147
PAW double counting = 106674.52408413 -105732.63356982
entropy T*S EENTRO = -0.00735544
eigenvalues EBANDS = -14711.20750161
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39482010 eV
energy without entropy = -631.38746466 energy(sigma->0) = -631.39114238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5523
total energy-change (2. order) :-0.5813059E-04 (-0.1358459E-06)
number of electron 920.0000008 magnetization
augmentation part 141.1310529 magnetization
Broyden mixing:
rms(total) = 0.11957E-03 rms(broyden)= 0.95718E-04
rms(prec ) = 0.12135E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
7.2790 3.5015 2.6070 2.6070 2.0137 2.0137 1.5871 1.2192 1.2192 0.9237
0.9237 0.8705 0.8705 0.7819 0.7819 0.6128 0.5492 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.20652862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70572133
PAW double counting = 106674.51125954 -105732.62083942
entropy T*S EENTRO = -0.00735521
eigenvalues EBANDS = -14711.08101670
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39487823 eV
energy without entropy = -631.38752303 energy(sigma->0) = -631.39120063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5099
total energy-change (2. order) :-0.2708334E-04 (-0.4583762E-07)
number of electron 920.0000008 magnetization
augmentation part 141.1310800 magnetization
Broyden mixing:
rms(total) = 0.91395E-04 rms(broyden)= 0.56757E-04
rms(prec ) = 0.77420E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
7.3568 4.0756 2.6862 2.6862 2.0798 2.0798 1.5081 1.2817 1.1623 1.1623
0.8807 0.8807 0.8869 0.8869 0.8224 0.7973 0.6151 0.5492 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.28463496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70581249
PAW double counting = 106674.26113924 -105732.37011569
entropy T*S EENTRO = -0.00735635
eigenvalues EBANDS = -14711.00363089
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39490532 eV
energy without entropy = -631.38754897 energy(sigma->0) = -631.39122714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4982
total energy-change (2. order) :-0.1992314E-04 (-0.3169794E-07)
number of electron 920.0000008 magnetization
augmentation part 141.1310322 magnetization
Broyden mixing:
rms(total) = 0.85038E-04 rms(broyden)= 0.45826E-04
rms(prec ) = 0.56575E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
7.4270 5.1299 2.8130 2.3602 2.3602 2.2750 1.6434 1.6434 1.2258 1.2258
0.9390 0.9390 0.8805 0.8805 0.8032 0.8032 0.6173 0.6173 0.5493 0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.36353268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70594771
PAW double counting = 106674.30514860 -105732.41344999
entropy T*S EENTRO = -0.00735491
eigenvalues EBANDS = -14710.92556480
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39492524 eV
energy without entropy = -631.38757033 energy(sigma->0) = -631.39124778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4618
total energy-change (2. order) :-0.1109639E-04 (-0.1655823E-07)
number of electron 920.0000008 magnetization
augmentation part 141.1310217 magnetization
Broyden mixing:
rms(total) = 0.75375E-04 rms(broyden)= 0.23456E-04
rms(prec ) = 0.31143E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8083
7.5428 5.6834 3.1807 2.4507 2.4507 2.3504 1.8100 1.5101 1.1865 1.1865
1.1138 0.8984 0.8984 0.8752 0.8752 0.8111 0.8111 0.5492 0.6255 0.5664
0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.41657168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70608458
PAW double counting = 106674.40805051 -105732.51626380
entropy T*S EENTRO = -0.00735459
eigenvalues EBANDS = -14710.87276220
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39493634 eV
energy without entropy = -631.38758175 energy(sigma->0) = -631.39125904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.7469876E-05 (-0.4790203E-08)
number of electron 920.0000008 magnetization
augmentation part 141.1310469 magnetization
Broyden mixing:
rms(total) = 0.75389E-04 rms(broyden)= 0.23503E-04
rms(prec ) = 0.26684E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
7.4838 6.2385 3.1122 2.5528 2.4559 2.4559 2.1820 1.6282 1.3768 1.2209
1.2209 1.0771 0.9031 0.9031 0.8590 0.8590 0.7750 0.7750 0.6185 0.5489
0.5637 0.5929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.44523691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70616214
PAW double counting = 106674.36532009 -105732.47383906
entropy T*S EENTRO = -0.00735546
eigenvalues EBANDS = -14710.84387546
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39494381 eV
energy without entropy = -631.38758835 energy(sigma->0) = -631.39126608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) :-0.3969777E-05 (-0.1935965E-08)
number of electron 920.0000008 magnetization
augmentation part 141.1310447 magnetization
Broyden mixing:
rms(total) = 0.72491E-04 rms(broyden)= 0.11125E-04
rms(prec ) = 0.13065E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.5755 7.1494 3.6583 2.8023 2.5305 2.4249 2.4249 1.6038 1.6038 1.2053
1.2053 1.0164 1.0164 0.8977 0.8977 0.8166 0.8166 0.7808 0.7808 0.6142
0.5490 0.5649 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.46131736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70612776
PAW double counting = 106674.32267406 -105732.43137071
entropy T*S EENTRO = -0.00735535
eigenvalues EBANDS = -14710.82758702
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39494778 eV
energy without entropy = -631.38759242 energy(sigma->0) = -631.39127010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.2519446E-05 (-0.1586633E-08)
number of electron 920.0000008 magnetization
augmentation part 141.1310502 magnetization
Broyden mixing:
rms(total) = 0.72049E-04 rms(broyden)= 0.77465E-05
rms(prec ) = 0.84293E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9094
8.2804 7.2287 4.1468 2.8312 2.3859 2.3859 2.3726 1.8095 1.6075 1.2281
1.2281 1.1184 1.1184 0.9190 0.9190 0.8559 0.8559 0.7844 0.7844 0.6355
0.6257 0.5490 0.5651 0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.47327242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70614489
PAW double counting = 106674.34192989 -105732.45060327
entropy T*S EENTRO = -0.00735538
eigenvalues EBANDS = -14710.81567486
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39495030 eV
energy without entropy = -631.38759492 energy(sigma->0) = -631.39127261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3326
total energy-change (2. order) :-0.5901529E-06 (-0.6806916E-09)
number of electron 920.0000008 magnetization
augmentation part 141.1310480 magnetization
Broyden mixing:
rms(total) = 0.71808E-04 rms(broyden)= 0.50252E-05
rms(prec ) = 0.54536E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
8.7912 7.2752 4.3419 3.0115 2.5828 2.5828 2.1668 2.1668 1.4560 1.4560
1.2210 1.2210 1.1346 1.0413 0.9050 0.9050 0.8517 0.8517 0.7714 0.7714
0.6315 0.6141 0.5490 0.5648 0.5803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.47713302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70617490
PAW double counting = 106674.34523581 -105732.45382822
entropy T*S EENTRO = -0.00735539
eigenvalues EBANDS = -14710.81192580
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39495089 eV
energy without entropy = -631.38759550 energy(sigma->0) = -631.39127319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
--------------------------------------------
eigenvalue-minimisations : 3050
total energy-change (2. order) :-0.2435409E-06 (-0.5483568E-09)
number of electron 920.0000008 magnetization
augmentation part 141.1310451 magnetization
Broyden mixing:
rms(total) = 0.71679E-04 rms(broyden)= 0.26013E-05
rms(prec ) = 0.28680E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
9.3491 7.3305 4.7438 3.2576 2.5645 2.5645 2.2584 2.2584 1.5880 1.5880
1.2484 1.2484 1.2258 1.0226 0.9115 0.9115 0.8548 0.8548 0.8698 0.8083
0.7509 0.6224 0.6089 0.5490 0.5633 0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.47865052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70618317
PAW double counting = 106674.34103826 -105732.44959537
entropy T*S EENTRO = -0.00735530
eigenvalues EBANDS = -14710.81045221
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39495113 eV
energy without entropy = -631.38759583 energy(sigma->0) = -631.39127348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2545
total energy-change (2. order) :-0.7243943E-07 (-0.5068210E-09)
number of electron 920.0000008 magnetization
augmentation part 141.1310456 magnetization
Broyden mixing:
rms(total) = 0.71664E-04 rms(broyden)= 0.21466E-05
rms(prec ) = 0.23063E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
9.4523 7.3698 4.8582 3.2637 2.5486 2.5486 2.1797 2.1797 2.1457 1.4624
1.4624 1.2290 1.2290 1.0071 1.0071 0.8962 0.8962 0.8639 0.8639 0.8154
0.7670 0.7670 0.6193 0.6101 0.5490 0.5639 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.47863355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70617264
PAW double counting = 106674.34551694 -105732.45410148
entropy T*S EENTRO = -0.00735530
eigenvalues EBANDS = -14710.81043130
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39495120 eV
energy without entropy = -631.38759590 energy(sigma->0) = -631.39127355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2194
total energy-change (2. order) :-0.1708395E-07 (-0.5007745E-09)
number of electron 920.0000008 magnetization
augmentation part 141.1310465 magnetization
Broyden mixing:
rms(total) = 0.71638E-04 rms(broyden)= 0.97187E-06
rms(prec ) = 0.11639E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
9.4837 7.4116 4.9447 3.4906 2.7313 2.7313 2.2374 2.2374 2.2510 1.5352
1.5352 1.2263 1.2263 1.0952 1.0952 0.9071 0.9071 0.9319 0.8470 0.8470
0.7942 0.7942 0.6782 0.5490 0.6200 0.6055 0.5636 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.47808207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70617005
PAW double counting = 106674.34388567 -105732.45246024
entropy T*S EENTRO = -0.00735531
eigenvalues EBANDS = -14710.81099017
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39495122 eV
energy without entropy = -631.38759591 energy(sigma->0) = -631.39127357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.8658390E-08 (-0.4440336E-09)
number of electron 920.0000008 magnetization
augmentation part 141.1310465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.62744477
Ewald energy TEWEN = 432247.09042074
-Hartree energ DENC = -512659.47745633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3075.70617055
PAW double counting = 106674.34184509 -105732.45041204
entropy T*S EENTRO = -0.00735532
eigenvalues EBANDS = -14710.81162402
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.39495123 eV
energy without entropy = -631.38759591 energy(sigma->0) = -631.39127357
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -91.5965 2 -91.6003 3 -91.5808 4 -91.5852 5 -91.6083
6 -91.6011 7 -91.6058 8 -91.5795 9 -91.5959 10 -91.5997
11 -91.5788 12 -91.5836 13 -91.6078 14 -91.5996 15 -91.5987
16 -91.5759 17 -91.5927 18 -91.6008 19 -91.5814 20 -91.5898
21 -91.6062 22 -91.6032 23 -91.5831 24 -91.5868 25 -91.5943
26 -91.6007 27 -91.5795 28 -91.5933 29 -91.6069 30 -91.6044
31 -91.5896 32 -91.5921 33 -72.1637 34 -72.1509 35 -72.1465
36 -72.1669 37 -72.1629 38 -72.1505 39 -72.1517 40 -72.1685
41 -72.1603 42 -72.1495 43 -72.1601 44 -72.1647 45 -72.1615
46 -72.1468 47 -72.1571 48 -72.1632 49-112.7550 50-112.8170
51-112.7538 52-112.8162 53-112.7493 54-112.8166 55-112.7584
56-112.8142 57-112.7602 58-112.8215 59-112.7369 60-112.8151
61-112.7634 62-112.8161 63-112.7682 64-112.8188 65-112.7300
66-112.8163 67 -95.3222 68 -96.3749 69 -95.3264 70 -96.3753
71 -95.3160 72 -96.3738 73 -95.2963 74 -96.3752 75 -95.3693
76 -96.3756 77 -95.3050 78 -96.3730 79 -95.3097 80 -96.3758
81 -95.3479 82 -96.3761 83 -95.3110 84 -96.3730 85 -76.9365
86 -76.9126 87 -76.9366 88 -76.9145 89 -76.9288 90 -76.9114
91 -76.9395 92 -76.9099 93 -76.9407 94 -76.9171 95 -76.9237
96 -76.9108 97 -76.9384 98 -76.9092 99 -76.9390 100 -76.9202
101 -76.9267 102 -76.9119
E-fermi : -0.0963 XC(G=0): -4.8351 alpha+bet : -5.1078
Fermi energy: -0.0962789878
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.1233 2.00000
2 -74.1152 2.00000
3 -74.1143 2.00000
4 -74.1141 2.00000
5 -74.1102 2.00000
6 -74.1079 2.00000
7 -74.1074 2.00000
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9 -74.1029 2.00000
10 -74.1019 2.00000
11 -74.1005 2.00000
12 -74.0982 2.00000
13 -74.0953 2.00000
14 -74.0937 2.00000
15 -74.0892 2.00000
16 -74.0877 2.00000
17 -38.5717 2.00000
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55 -38.2900 2.00000
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60 -38.2621 2.00000
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62 -38.1485 2.00000
63 -38.1459 2.00000
64 -38.1155 2.00000
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99 -24.6319 2.00000
100 -24.6316 2.00000
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112 -24.6018 2.00000
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118 -24.5796 2.00000
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122 -24.5752 2.00000
123 -24.5674 2.00000
124 -24.5649 2.00000
125 -24.5633 2.00000
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133 -24.5484 2.00000
134 -24.5483 2.00000
135 -24.5469 2.00000
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148 -24.5272 2.00000
149 -24.5257 2.00000
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152 -24.5197 2.00000
153 -24.5167 2.00000
154 -24.5121 2.00000
155 -21.1616 2.00000
156 -20.5446 2.00000
157 -20.5441 2.00000
158 -20.4230 2.00000
159 -20.4204 2.00000
160 -19.9920 2.00000
161 -19.9911 2.00000
162 -19.9898 2.00000
163 -19.9881 2.00000
164 -19.3353 2.00000
165 -19.3350 2.00000
166 -19.3276 2.00000
167 -19.3261 2.00000
168 -19.3240 2.00000
169 -19.3229 2.00000
170 -19.1631 2.00000
171 -19.1619 2.00000
172 -18.7775 2.00000
173 -16.1424 2.00000
174 -15.9403 2.00000
175 -15.9401 2.00000
176 -15.8871 2.00000
177 -15.8856 2.00000
178 -15.7678 2.00000
179 -15.7673 2.00000
180 -15.7661 2.00000
181 -15.7659 2.00000
182 -15.0163 2.00000
183 -14.7800 2.00000
184 -14.7326 2.00000
185 -14.7170 2.00000
186 -14.6664 2.00000
187 -14.6463 2.00000
188 -14.5813 2.00000
189 -14.5681 2.00000
190 -14.5548 2.00000
191 -14.5336 2.00000
192 -14.1297 2.00000
193 -14.1295 2.00000
194 -14.0677 2.00000
195 -14.0669 2.00000
196 -13.4323 2.00000
197 -13.4322 2.00000
198 -13.4319 2.00000
199 -13.4317 2.00000
200 -13.3377 2.00000
201 -13.0502 2.00000
202 -13.0496 2.00000
203 -13.0071 2.00000
204 -13.0070 2.00000
205 -12.9522 2.00000
206 -12.7617 2.00000
207 -12.7614 2.00000
208 -12.7611 2.00000
209 -12.7609 2.00000
210 -12.7144 2.00000
211 -12.6514 2.00000
212 -12.6499 2.00000
213 -12.6332 2.00000
214 -12.6327 2.00000
215 -12.5613 2.00000
216 -12.5612 2.00000
217 -12.4880 2.00000
218 -12.4853 2.00000
219 -12.4850 2.00000
220 -12.4829 2.00000
221 -12.4543 2.00000
222 -12.4540 2.00000
223 -12.4402 2.00000
224 -12.4388 2.00000
225 -12.4187 2.00000
226 -12.4187 2.00000
227 -12.2974 2.00000
228 -12.2930 2.00000
229 -12.1148 2.00000
230 -12.1096 2.00000
231 -12.1089 2.00000
232 -11.7771 2.00000
233 -11.7747 2.00000
234 -11.7719 2.00000
235 -11.7692 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.146 47.256 -0.000 0.045 -0.001 -0.000 0.061 -0.002
47.256 54.275 -0.000 0.051 -0.002 -0.000 0.070 -0.002
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0.061 0.070 0.000 11.542 -0.001 0.000 15.659 -0.001
-0.002 -0.002 -0.000 -0.001 11.544 -0.000 -0.001 15.662
total augmentation occupancy for first ion, spin component: 1
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0.113 -0.085 -0.000 0.044 -1.056 0.000 -0.017 0.360
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -29.26802
E6 (eV) : -16.5893
E8 (eV) : -12.6787
% E8 : 43.32
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 482198.25286481719.64359************ 0.00500 36.12182 0.18210
Hartree501981.28905501721.52339************ 0.00240 22.29599 0.21305
E(xc) -4067.76819 -4067.99598 -4074.94592 0.00001 0.08103 -0.00276
Local ************************************ -0.00740 -58.54415 -0.89515
n-local 5149.93660 5119.40597 5205.92555 0.00020 0.05553 0.17361
augment 2632.52143 2646.65553 2613.86814 0.00010 0.33898 -0.02305
Kinetic 12342.57998 12436.29074 12452.09891 -0.00017 -0.09003 0.41568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.05111 -29.93542 -20.46983 -0.00000 0.01155 0.00006
-------------------------------------------------------------------------------------
Total -34.22061 7.76162 -20.04615 0.00014 0.27072 0.06354
in kB -12.20821 2.76896 -7.15147 0.00005 0.09658 0.02267
external pressure = -5.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.754E-02 -.196E+00 -.890E+03 0.678E-01 0.191E+00 0.893E+03 -.107E+00 0.248E-02 -.369E+01 0.245E-06 -.218E-06 0.296E-05
-----------------------------------------------------------------------------------------------
-.904E+01 0.104E+01 -.780E+01 -.415E-13 -.176E-12 0.176E-10 0.904E+01 -.104E+01 0.780E+01 -.622E-05 -.208E-05 0.143E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71278 1.52782 10.34846 0.207608 -0.001414 0.053053
1.87963 0.00536 10.34846 0.206686 0.001655 0.045780
4.71278 1.52782 13.50847 0.198701 -0.044994 -0.102640
1.87963 0.00536 13.50847 0.324009 0.081804 -0.315413
10.37908 1.52782 10.34846 0.210089 0.000493 0.056399
7.54593 0.00536 10.34846 0.209785 0.000404 0.052174
10.37908 1.52782 13.50847 0.197564 -0.011391 0.011935
7.54593 0.00536 13.50847 0.108864 0.102846 -0.308669
4.71278 4.57275 10.34846 0.206791 0.003630 0.048504
1.87963 3.05028 10.34846 0.205010 -0.000673 0.041759
4.71278 4.57275 13.50847 0.201756 0.130359 -0.273521
1.87963 3.05028 13.50847 0.377632 -0.039074 -0.447350
10.37908 4.57275 10.34846 0.210253 -0.001030 0.055275
7.54593 3.05028 10.34846 0.210739 -0.000263 0.049444
10.37908 4.57275 13.50847 0.208485 0.030805 -0.033842
7.54593 3.05028 13.50847 0.071387 -0.049117 -0.440171
4.71278 7.61767 10.34846 0.205062 0.001433 0.035275
1.87963 6.09521 10.34846 0.208937 -0.001676 0.051374
4.71278 7.61767 13.50847 0.212919 0.074111 -0.788695
1.87963 6.09521 13.50847 0.255556 -0.067878 -0.144592
10.37908 7.61767 10.34846 0.209895 -0.000234 0.052380
7.54593 6.09521 10.34846 0.208557 0.000090 0.055189
10.37908 7.61767 13.50847 0.233608 0.015614 -0.157791
7.54593 6.09521 13.50847 0.154758 -0.085646 -0.141942
4.71278 10.66260 10.34846 0.205722 -0.003568 0.041482
1.87963 9.14013 10.34846 0.210052 0.000769 0.055019
4.71278 10.66260 13.50847 0.207557 -0.159025 -0.549861
1.87963 9.14013 13.50847 0.216076 0.024884 -0.043537
10.37908 10.66260 10.34846 0.210196 0.000825 0.053597
7.54593 9.14013 10.34846 0.207718 -0.000211 0.056791
10.37908 10.66260 13.50847 0.222853 -0.034948 -0.102405
7.54593 9.14013 13.50847 0.179825 0.031901 -0.045130
0.93517 1.52782 11.92846 -0.381516 0.012789 0.037299
3.76843 0.00536 11.92846 -0.406634 -0.022224 0.013119
6.60147 1.52782 11.92846 -0.428101 0.007537 -0.051272
9.43473 0.00536 11.92846 -0.443132 -0.020732 0.067509
0.93517 4.57275 11.92846 -0.393925 -0.030362 0.050907
3.76843 3.05028 11.92846 -0.414150 0.007981 0.025052
6.60147 4.57275 11.92846 -0.430933 -0.017255 -0.016849
9.43473 3.05028 11.92846 -0.454724 0.009003 0.076968
0.93517 7.61767 11.92846 -0.420872 -0.010351 0.065875
3.76843 6.09521 11.92846 -0.397900 0.027936 -0.021904
6.60147 7.61767 11.92846 -0.446804 -0.005232 0.036728
9.43473 6.09521 11.92846 -0.427069 0.020467 0.051704
0.93517 10.66260 11.92846 -0.409697 0.027857 0.061902
3.76843 9.14013 11.92846 -0.394010 -0.013877 -0.057844
6.60147 10.66260 11.92846 -0.438554 0.014792 0.018503
9.43473 9.14013 11.92846 -0.416804 -0.008850 0.039710
2.83859 1.24269 18.28916 0.044451 -0.046678 -1.192766
0.94990 3.27269 20.81795 -0.008953 0.003968 0.300016
6.61620 1.24269 18.28916 -0.039284 -0.046020 -1.199902
4.72739 3.27269 20.81763 -0.000586 -0.000586 0.307690
10.39369 1.24269 18.28916 -0.005802 -0.021047 -1.206137
8.50489 3.27269 20.81795 0.009640 0.002214 0.300346
2.83859 5.30255 18.28916 0.005999 -0.018373 -1.182952
0.94990 7.33254 20.81763 -0.012799 0.002051 0.304727
6.61620 5.30255 18.28916 -0.006784 -0.019213 -1.181558
4.72739 7.33254 20.81763 -0.001081 -0.001255 0.301554
10.39369 5.30255 18.28916 -0.000027 -0.076276 -1.237988
8.50489 7.33254 20.81763 0.013864 0.000440 0.305717
2.83859 9.36254 18.28916 -0.031995 -0.048341 -1.172005
0.94990 11.39240 20.81795 -0.010809 -0.001283 0.301693
6.61620 9.36254 18.28916 0.025295 -0.047808 -1.161984
4.72739 11.39240 20.81763 -0.000881 0.006028 0.305771
10.39369 9.36254 18.28916 0.005882 -0.019795 -1.259370
8.50489 11.39240 20.81795 0.011694 0.002057 0.302343
0.95013 3.30703 16.36166 -0.141559 0.048153 1.699716
2.83859 1.24269 22.18874 0.000262 0.000573 -0.012214
4.72762 3.30703 16.36166 0.003792 -0.072867 1.622307
6.61620 1.24269 22.18874 -0.000351 0.000207 -0.012518
8.50512 3.30703 16.36166 0.137381 0.048270 1.706595
10.39369 1.24269 22.18874 0.000181 0.002604 -0.011420
0.95013 7.36689 16.36166 -0.020101 0.043570 1.554606
2.83859 5.30255 22.18874 0.002124 0.002975 -0.012187
4.72762 7.36689 16.36166 -0.000421 -0.075300 1.979007
6.61620 5.30255 22.18874 -0.001716 0.003823 -0.012562
8.50512 7.36689 16.36166 0.021029 0.043233 1.522870
10.39369 5.30255 22.18874 -0.000346 -0.001573 -0.011134
0.95013 11.42675 16.36166 -0.081497 -0.068151 1.627327
2.83859 9.36254 22.18874 0.003457 0.000942 -0.012489
4.72762 11.42675 16.36166 0.002014 0.168881 1.793120
6.61620 9.36254 22.18874 -0.002716 0.000445 -0.012891
8.50512 11.42675 16.36166 0.079538 -0.068099 1.614217
10.39369 9.36254 22.18874 -0.000771 0.003547 -0.011056
2.83848 3.27281 19.55388 0.005324 0.024649 -0.632835
0.95001 1.24269 19.55388 -0.003234 -0.001672 0.148525
6.61631 3.27281 19.55388 -0.004938 0.025520 -0.633770
4.72739 1.24269 19.55388 -0.001411 0.007871 0.155658
10.39369 3.27281 19.55388 -0.000473 0.022622 -0.610356
8.50478 1.24269 19.55388 0.005389 -0.001299 0.153135
2.83848 7.33254 19.55388 -0.007535 0.027494 -0.633693
0.95001 5.30243 19.55388 0.014220 0.008151 0.155249
6.61631 7.33254 19.55388 0.008392 0.028226 -0.635290
4.72739 5.30243 19.55388 0.000829 -0.009351 0.150706
10.39369 7.33254 19.55388 -0.000593 0.027490 -0.609118
8.50478 5.30243 19.55388 -0.014424 0.007587 0.154135
2.83848 11.39228 19.55388 -0.000978 0.026218 -0.633892
0.95001 9.36266 19.55388 0.029475 -0.002979 0.156820
6.61631 11.39228 19.55388 0.001556 0.024392 -0.635224
4.72739 9.36266 19.55388 0.002764 0.006902 0.145109
10.39369 11.39228 19.55388 -0.000413 0.029601 -0.609840
8.50478 9.36266 19.55388 -0.031900 -0.002694 0.150914
-----------------------------------------------------------------------------------
total drift: -0.000361 -0.000105 -0.003343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.6629739776 eV
energy without entropy= -660.6556186585 energy(sigma->0) = -660.65929632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6160
total energy-change (2. order) : 0.1002633E+00 (-0.4168675E+02)
number of electron 920.0000011 magnetization
augmentation part 141.0736334 magnetization
free energy = -0.631294687881E+03 energy without entropy= -0.631286298313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6578
total energy-change (2. order) :-0.1351034E+01 (-0.1622677E+01)
number of electron 920.0000011 magnetization
augmentation part 141.3297712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
1.0193
free energy = -0.632645722015E+03 energy without entropy= -0.632643837775E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7852
total energy-change (2. order) :-0.5526055E+00 (-0.5850436E+00)
number of electron 920.0000011 magnetization
augmentation part 141.1600401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
0.7880 0.7880
free energy = -0.633198327556E+03 energy without entropy= -0.633192744983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7028
total energy-change (2. order) :-0.4017766E-02 (-0.3796214E-01)
number of electron 920.0000011 magnetization
augmentation part 141.1374001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
0.7739 1.2297 1.2297
free energy = -0.633202345323E+03 energy without entropy= -0.633198711551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6347
total energy-change (2. order) : 0.2569341E-01 (-0.1752747E-01)
number of electron 920.0000011 magnetization
augmentation part 141.1480737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
1.6037 1.6037 0.7852 0.7852
free energy = -0.633176651912E+03 energy without entropy= -0.633172883388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6317
total energy-change (2. order) :-0.1014984E-01 (-0.1305349E-01)
number of electron 920.0000011 magnetization
augmentation part 141.1632526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
1.5800 1.5800 0.9627 0.9627 0.8036
free energy = -0.633186801754E+03 energy without entropy= -0.633183711823E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6802
total energy-change (2. order) : 0.7718107E-02 (-0.1494324E-02)
number of electron 920.0000011 magnetization
augmentation part 141.1530284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
2.0631 1.5701 1.5701 0.9802 0.9802 0.7348
free energy = -0.633179083647E+03 energy without entropy= -0.633175218208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6395
total energy-change (2. order) : 0.1530027E-02 (-0.5059524E-02)
number of electron 920.0000011 magnetization
augmentation part 141.1450413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
2.3874 1.4827 1.4827 0.8442 0.8442 0.8754 0.6794
free energy = -0.633177553620E+03 energy without entropy= -0.633172950502E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7090
total energy-change (2. order) : 0.8928731E-03 (-0.3241611E-03)
number of electron 920.0000011 magnetization
augmentation part 141.1501002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.3866 1.4581 1.4581 1.0586 1.0586 0.9123 0.7535 0.6603
free energy = -0.633176660747E+03 energy without entropy= -0.633172339332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7233
total energy-change (2. order) : 0.2024518E-03 (-0.2640076E-03)
number of electron 920.0000011 magnetization
augmentation part 141.1515627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.5675 1.7079 1.7079 1.3057 1.3057 0.8885 0.8885 0.7434 0.6290
free energy = -0.633176458295E+03 energy without entropy= -0.633172250852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7087
total energy-change (2. order) :-0.2252418E-03 (-0.2903926E-04)
number of electron 920.0000011 magnetization
augmentation part 141.1518484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.5557 2.5557 1.3583 1.3583 0.9853 0.9853 1.0002 1.0002 0.6996 0.6082
free energy = -0.633176683537E+03 energy without entropy= -0.633172429704E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7772
total energy-change (2. order) :-0.5537466E-04 (-0.9380242E-05)
number of electron 920.0000011 magnetization
augmentation part 141.1528981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
2.6552 2.6552 1.4538 1.4538 1.1767 1.1767 0.9505 0.9505 0.7460 0.7460
0.6094
free energy = -0.633176738912E+03 energy without entropy= -0.633172501986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6749
total energy-change (2. order) :-0.5595574E-04 (-0.3595646E-05)
number of electron 920.0000011 magnetization
augmentation part 141.1533207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.9144 2.5747 1.5509 1.5509 1.3063 1.3063 0.9016 0.9016 0.9307 0.7469
0.7469 0.6077
free energy = -0.633176794867E+03 energy without entropy= -0.633172548312E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7307
total energy-change (2. order) :-0.6824089E-04 (-0.1609034E-05)
number of electron 920.0000011 magnetization
augmentation part 141.1534890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
3.0852 2.5460 1.5302 1.5302 1.3219 1.3219 1.0373 1.0373 0.9762 0.7802
0.7802 0.7090 0.6043
free energy = -0.633176863108E+03 energy without entropy= -0.633172608388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7043
total energy-change (2. order) :-0.3900437E-04 (-0.3362523E-06)
number of electron 920.0000011 magnetization
augmentation part 141.1533844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
3.3865 2.3995 1.4737 1.4737 1.2751 1.2751 1.4525 1.4525 0.9509 0.8685
0.8685 0.7340 0.6255 0.6011
free energy = -0.633176902113E+03 energy without entropy= -0.633172643534E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6908
total energy-change (2. order) :-0.5629279E-04 (-0.1651978E-06)
number of electron 920.0000011 magnetization
augmentation part 141.1533925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
3.4696 2.4731 2.4731 1.5366 1.5366 1.2611 1.2611 0.9818 0.9818 0.9922
0.9922 0.7800 0.7800 0.5953 0.6125
free energy = -0.633176958405E+03 energy without entropy= -0.633172699540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6535
total energy-change (2. order) :-0.3963032E-04 (-0.9136544E-07)
number of electron 920.0000011 magnetization
augmentation part 141.1534314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
3.6448 2.4576 2.4576 1.5722 1.5722 1.3035 1.3035 1.1728 1.1728 0.9856
0.9856 0.8441 0.7898 0.7898 0.6141 0.5867
free energy = -0.633176998036E+03 energy without entropy= -0.633172741782E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6598
total energy-change (2. order) :-0.4315004E-04 (-0.1183670E-06)
number of electron 920.0000011 magnetization
augmentation part 141.1533675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
4.3606 2.7876 2.7876 1.8630 1.4984 1.4984 1.2807 1.2807 1.2715 0.9657
0.9657 0.9532 0.7923 0.7923 0.7355 0.6150 0.5882
free energy = -0.633177041186E+03 energy without entropy= -0.633172784522E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6153
total energy-change (2. order) :-0.3355443E-04 (-0.9950037E-07)
number of electron 920.0000011 magnetization
augmentation part 141.1533752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
5.5763 3.2403 2.2077 2.2077 1.5418 1.5418 1.2935 1.2935 1.2272 1.0623
1.0623 0.9883 0.8599 0.8599 0.7477 0.6627 0.6155 0.5917
free energy = -0.633177074740E+03 energy without entropy= -0.633172818316E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5806
total energy-change (2. order) :-0.7679642E-05 (-0.2345622E-07)
number of electron 920.0000011 magnetization
augmentation part 141.1534223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
7.0755 3.0917 2.4244 2.4244 1.5259 1.5259 1.3031 1.3031 1.3497 1.3497
0.9723 0.9723 0.9161 0.9161 0.7523 0.7523 0.6292 0.6075 0.5822
free energy = -0.633177082420E+03 energy without entropy= -0.633172826012E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5219
total energy-change (2. order) :-0.3268156E-05 (-0.1100775E-07)
number of electron 920.0000011 magnetization
augmentation part 141.1534420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
8.1250 3.0721 2.5041 2.5041 1.5528 1.5528 1.3095 1.3095 1.3840 1.3840
1.0229 1.0229 0.9501 0.9501 0.8378 0.7829 0.7829 0.6208 0.6022 0.5857
free energy = -0.633177085688E+03 energy without entropy= -0.633172829037E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3842
total energy-change (2. order) :-0.1006716E-05 (-0.2441187E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1534288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
8.6728 3.2162 2.3644 2.3644 1.8073 1.8073 1.5041 1.5041 1.3034 1.3034
1.0180 1.0180 1.1109 0.9393 0.9393 0.7740 0.7740 0.7009 0.6168 0.5971
0.5739
free energy = -0.633177086695E+03 energy without entropy= -0.633172829998E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3383
total energy-change (2. order) :-0.5614274E-06 (-0.1112467E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1534384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
8.7342 2.9838 2.8740 2.4579 2.4579 1.5419 1.5419 1.3059 1.3059 1.3323
1.3323 0.9917 0.9917 0.9604 0.9604 0.8390 0.7943 0.7102 0.7102 0.6128
0.5958 0.5769
free energy = -0.633177087256E+03 energy without entropy= -0.633172830809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) :-0.2938177E-06 (-0.8921397E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1534330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
8.7149 3.2826 3.0611 2.2862 2.2862 1.6104 1.6104 1.5269 1.5269 1.3072
1.3072 1.1117 1.1117 0.9894 0.9894 0.8815 0.8815 0.7481 0.7481 0.6587
0.6140 0.5899 0.5676
free energy = -0.633177087550E+03 energy without entropy= -0.633172831093E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.1299777E-06 (-0.6873170E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1534356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
8.7218 3.4322 3.4322 2.4877 2.4877 1.5247 1.5247 1.7222 1.7222 1.3041
1.3041 1.1442 1.1442 0.9590 0.9590 1.0176 0.8966 0.7906 0.7906 0.7462
0.6378 0.6152 0.5908 0.5637
free energy = -0.633177087680E+03 energy without entropy= -0.633172831068E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 56
--------------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4818139E-07 (-0.7244522E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1534315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7361
8.8278 5.0653 3.0568 2.8128 2.3702 2.3702 1.5468 1.5468 1.3069 1.3069
1.3948 1.3948 0.9935 0.9935 0.9810 0.9810 0.8977 0.8977 0.7776 0.7776
0.6861 0.6447 0.6130 0.5922 0.5674
free energy = -0.633177087728E+03 energy without entropy= -0.633172831095E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2748
total energy-change (2. order) : 0.1590524E-07 (-0.6300335E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1534313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
8.8329 5.7145 2.8810 2.8810 2.4305 2.4305 1.5280 1.5280 1.5519 1.5519
1.3051 1.3051 1.0839 1.0839 1.1127 0.9650 0.9650 0.8600 0.8600 0.7540
0.7540 0.6713 0.6422 0.6148 0.5904 0.5646
free energy = -0.633177087712E+03 energy without entropy= -0.633172831106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 28) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 56
--------------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) : 0.6170012E-08 (-0.4940819E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1534313 magnetization
free energy = -0.633177087706E+03 energy without entropy= -0.633172831112E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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51-112.7117 52-112.7423 53-112.7043 54-112.7407 55-112.7140
56-112.7380 57-112.7151 58-112.7484 59-112.6984 60-112.7385
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96 -76.6926 97 -76.7223 98 -76.6948 99 -76.7225 100 -76.6992
101 -76.7117 102 -76.6952
E-fermi : -0.0723 XC(G=0): -4.8345 alpha+bet : -5.1078
Fermi energy: -0.0722615420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.26085
E6 (eV) : -16.5875
E8 (eV) : -12.6734
% E8 : 43.31
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 482315.46826481903.97230************ -0.00344 32.25725 2.19266
Hartree502133.67552501954.95177************ -0.00028 19.98954 0.65467
E(xc) -4067.05269 -4067.01481 -4074.43058 0.00001 0.08040 -0.00205
Local ************************************ 0.00335 -52.26555 -3.09406
n-local 5143.48071 5114.32949 5205.42357 -0.00011 -0.21469 0.28949
augment 2633.25659 2648.57104 2614.50160 -0.00005 0.41340 -0.04142
Kinetic 12334.02181 12434.35870 12447.93567 0.00003 0.02184 0.38752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.03912 -29.85976 -20.57901 -0.00000 0.01081 0.00001
-------------------------------------------------------------------------------------
Total -42.50103 1.15759 -26.29134 -0.00049 0.29299 0.38683
in kB -15.16225 0.41297 -9.37944 -0.00018 0.10452 0.13800
external pressure = -8.04 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.305E-01 -.361E-01 -.217E+04 -.342E-01 0.344E-01 0.217E+04 0.734E-02 0.480E-02 -.164E+01 -.855E-07 -.127E-06 0.360E-05
-.370E-01 0.261E+01 0.112E+03 0.468E-01 -.261E+01 -.114E+03 -.121E-01 -.625E-01 0.426E+01 0.121E-06 0.155E-05 -.420E-04
-.288E-01 -.329E-01 -.217E+04 0.322E-01 0.312E-01 0.217E+04 -.672E-02 0.545E-02 -.164E+01 0.833E-08 -.492E-07 0.347E-05
0.192E+00 0.252E+01 0.114E+03 -.230E+00 -.256E+01 -.117E+03 0.577E-01 0.764E-01 0.381E+01 -.872E-06 -.774E-06 -.330E-04
-.222E-02 -.990E-01 -.217E+04 0.246E-02 0.997E-01 0.217E+04 -.504E-03 -.120E-02 -.163E+01 0.107E-06 0.114E-06 0.348E-05
0.113E+00 0.256E+01 0.114E+03 -.651E-01 -.254E+01 -.116E+03 -.107E+00 -.731E-01 0.387E+01 0.204E-05 0.142E-05 -.343E-04
-.150E-01 -.130E-01 -.217E+04 0.101E-01 0.123E-01 0.217E+04 0.103E-01 0.214E-02 -.164E+01 -.169E-06 0.803E-07 0.343E-05
-.592E-01 0.272E+01 0.113E+03 0.750E-01 -.282E+01 -.115E+03 -.162E-01 0.225E+00 0.407E+01 -.498E-08 -.344E-05 -.370E-04
-.266E-02 -.156E-01 -.217E+04 0.719E-02 0.149E-01 0.217E+04 -.922E-02 0.173E-02 -.164E+01 0.691E-07 -.254E-07 0.322E-05
-.136E-01 0.278E+01 0.114E+03 -.530E-01 -.279E+01 -.116E+03 0.126E+00 -.434E-01 0.389E+01 -.205E-05 0.141E-05 -.341E-04
0.172E-01 0.253E-01 -.217E+04 -.168E-01 -.275E-01 0.217E+04 -.975E-03 0.571E-02 -.163E+01 0.879E-07 -.174E-06 0.335E-05
0.234E+00 0.849E+00 -.833E+03 -.270E+00 -.971E+00 0.830E+03 0.416E-01 0.139E+00 0.288E+01 0.297E-07 -.524E-06 0.138E-04
-.246E+00 -.521E+00 -.900E+03 0.276E+00 0.521E+00 0.904E+03 -.298E-01 0.305E-02 -.357E+01 0.232E-06 0.239E-07 0.310E-06
-.207E+00 0.894E+00 -.833E+03 0.241E+00 -.102E+01 0.830E+03 -.393E-01 0.143E+00 0.288E+01 0.316E-07 -.447E-06 0.136E-04
-.895E-01 -.655E+00 -.901E+03 0.101E+00 0.655E+00 0.905E+03 -.108E-01 0.616E-02 -.365E+01 -.124E-06 0.939E-07 0.521E-06
-.380E-01 0.747E+00 -.834E+03 0.406E-01 -.877E+00 0.831E+03 -.274E-02 0.153E+00 0.294E+01 -.614E-07 -.465E-06 0.139E-04
0.350E+00 -.499E+00 -.900E+03 -.395E+00 0.499E+00 0.904E+03 0.438E-01 0.373E-02 -.356E+01 -.699E-07 0.590E-07 0.125E-06
0.813E-01 0.819E+00 -.834E+03 -.728E-01 -.939E+00 0.830E+03 -.114E-01 0.139E+00 0.286E+01 -.100E-06 -.529E-06 0.142E-04
0.407E+00 -.676E+00 -.901E+03 -.477E+00 0.676E+00 0.904E+03 0.756E-01 0.667E-02 -.357E+01 -.367E-06 0.775E-07 0.145E-06
-.135E+00 0.861E+00 -.834E+03 0.129E+00 -.986E+00 0.830E+03 0.101E-01 0.143E+00 0.285E+01 0.256E-06 -.512E-06 0.141E-04
0.841E-02 -.361E+00 -.901E+03 -.131E-01 0.357E+00 0.904E+03 0.471E-02 0.631E-02 -.361E+01 -.173E-09 -.176E-06 0.337E-06
0.473E-01 0.762E+00 -.833E+03 -.496E-01 -.898E+00 0.830E+03 0.198E-02 0.161E+00 0.302E+01 -.136E-06 -.472E-06 0.129E-04
-.399E+00 -.710E+00 -.901E+03 0.471E+00 0.712E+00 0.904E+03 -.769E-01 0.512E-02 -.358E+01 0.299E-06 0.213E-06 0.761E-07
0.159E+00 0.707E+00 -.833E+03 -.176E+00 -.837E+00 0.830E+03 0.177E-01 0.154E+00 0.287E+01 -.164E-07 -.459E-06 0.141E-04
0.969E+00 -.507E+00 -.901E+03 -.112E+01 0.507E+00 0.904E+03 0.164E+00 0.320E-02 -.360E+01 -.709E-06 0.125E-06 -.150E-07
-.174E+00 0.615E+00 -.833E+03 0.190E+00 -.736E+00 0.830E+03 -.169E-01 0.145E+00 0.286E+01 0.109E-06 -.611E-06 0.139E-04
0.101E+00 -.661E+00 -.900E+03 -.122E+00 0.660E+00 0.904E+03 0.202E-01 0.652E-02 -.358E+01 0.612E-07 0.225E-06 0.240E-06
0.719E-02 0.905E+00 -.834E+03 -.707E-02 -.102E+01 0.830E+03 -.398E-03 0.127E+00 0.297E+01 -.117E-06 -.644E-06 0.133E-04
-.106E+01 -.491E+00 -.901E+03 0.123E+01 0.489E+00 0.904E+03 -.180E+00 0.376E-02 -.361E+01 0.759E-06 -.115E-07 0.263E-06
-----------------------------------------------------------------------------------------------
-.333E+01 0.109E+01 -.746E+01 -.323E-12 -.948E-12 -.201E-10 0.333E+01 -.109E+01 0.745E+01 0.182E-03 0.269E-05 0.243E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72279 1.52775 10.35102 -0.115214 -0.000639 0.034914
1.88960 0.00544 10.35067 -0.101218 0.001720 0.047610
4.72236 1.52565 13.50352 -0.079630 -0.018834 -0.002444
1.89526 0.00931 13.49325 -0.031377 0.022738 0.004735
10.38921 1.52785 10.35118 -0.113924 0.000327 0.114922
7.55605 0.00538 10.35097 -0.079160 -0.007889 0.026373
10.38861 1.52727 13.50905 -0.092169 -0.004187 0.030637
7.55118 0.01032 13.49358 -0.134405 0.033078 -0.010149
4.72275 4.57292 10.35080 -0.100313 -0.001500 0.016946
1.88952 3.05025 10.35047 -0.091341 -0.000270 0.029875
4.72251 4.57904 13.49527 -0.080237 0.046110 -0.010196
1.89784 3.04840 13.48689 -0.020080 -0.009625 0.009267
10.38922 4.57270 10.35112 -0.105967 -0.000815 0.103952
7.55609 3.05027 10.35084 -0.073200 0.004282 0.003360
10.38913 4.57423 13.50684 -0.090922 0.011448 0.023825
7.54937 3.04791 13.48723 -0.138205 -0.014244 -0.011225
4.72267 7.61774 10.35016 -0.071896 -0.003980 -0.050190
1.88970 6.09513 10.35094 -0.120167 -0.003187 0.066639
4.72305 7.62125 13.47042 -0.071366 0.014948 0.027392
1.89195 6.09193 13.50149 -0.047746 -0.023069 0.007232
10.38920 7.61766 10.35098 -0.090703 -0.000560 0.074242
7.55599 6.09521 10.35112 -0.088474 0.004592 0.056723
10.39034 7.61842 13.50086 -0.083713 0.005215 0.004010
7.55339 6.09108 13.50162 -0.123667 -0.032442 0.003125
4.72270 10.66242 10.35046 -0.082907 0.006080 -0.017219
1.88976 9.14017 10.35111 -0.135909 0.001738 0.073825
4.72279 10.65492 13.48194 -0.077073 -0.042171 0.000776
1.89005 9.14133 13.50637 -0.057649 0.009848 0.011445
10.38922 10.66264 10.35104 -0.096713 0.001035 0.087466
7.55595 9.14012 10.35120 -0.095031 -0.001048 0.074787
10.38983 10.66091 13.50353 -0.087557 -0.012492 0.013021
7.55460 9.14167 13.50629 -0.114128 0.013599 0.016280
0.91676 1.52844 11.93026 0.128326 -0.016805 -0.170828
3.74881 0.00429 11.92910 0.197834 0.044320 -0.213579
6.58081 1.52819 11.92599 0.095630 -0.021659 -0.203247
9.41335 0.00436 11.93172 0.217985 0.025399 -0.071096
0.91616 4.57128 11.93092 0.154049 0.035975 -0.136100
3.74845 3.05067 11.92967 0.264014 -0.014194 -0.178397
6.58068 4.57191 11.92765 0.154385 0.046208 -0.193708
9.41279 3.05072 11.93218 0.236669 -0.010748 -0.077690
0.91486 7.61717 11.93164 0.204722 0.009673 -0.065532
3.74923 6.09656 11.92741 0.101029 -0.062972 -0.278484
6.57991 7.61742 11.93024 0.309452 0.012876 -0.200116
9.41413 6.09620 11.93096 0.192147 -0.026236 -0.066726
0.91540 10.66394 11.93145 0.185149 -0.028962 -0.093165
3.74942 9.13946 11.92567 0.034279 0.033267 -0.330567
6.58031 10.66331 11.92936 0.240941 -0.037385 -0.192013
9.41462 9.13971 11.93038 0.174716 0.011659 -0.066916
2.84073 1.24044 18.23162 0.017906 -0.041408 -0.330541
0.94947 3.27288 20.83243 0.001450 0.000520 -0.291303
6.61430 1.24047 18.23127 -0.017189 -0.041149 -0.332431
4.72737 3.27266 20.83247 0.000171 0.004917 -0.281365
10.39341 1.24168 18.23097 -0.001092 -0.026074 -0.344165
8.50535 3.27279 20.83244 -0.001546 0.000389 -0.290383
2.83888 5.30167 18.23209 -0.000724 -0.023841 -0.323925
0.94928 7.33264 20.83233 -0.014096 -0.000024 -0.286874
6.61587 5.30163 18.23216 0.000065 -0.024110 -0.322417
4.72734 7.33248 20.83217 -0.000001 0.005688 -0.286072
10.39369 5.29887 18.22944 0.000312 -0.061116 -0.361962
8.50556 7.33257 20.83238 0.014161 -0.000017 -0.287284
2.83705 9.36020 18.23262 -0.018124 -0.041530 -0.319171
0.94938 11.39234 20.83251 -0.005735 0.005954 -0.289982
6.61742 9.36023 18.23310 0.015712 -0.041157 -0.314268
4.72735 11.39269 20.83238 0.000074 -0.004674 -0.283872
10.39398 9.36158 18.22841 0.001949 -0.024090 -0.374308
8.50545 11.39250 20.83254 0.005741 0.006048 -0.289609
0.94330 3.30936 16.44366 -0.101883 0.040025 1.368855
2.83860 1.24272 22.18815 0.001460 0.001143 0.032015
4.72780 3.30352 16.43992 0.001480 -0.055967 1.329288
6.61618 1.24270 22.18814 -0.001516 0.000871 0.031797
8.51174 3.30936 16.44399 0.100238 0.038317 1.375576
10.39370 1.24282 22.18819 0.000158 0.002779 0.034760
0.94916 7.36899 16.43666 -0.017366 0.037029 1.282626
2.83869 5.30270 22.18816 0.003613 0.003164 0.032413
4.72760 7.36326 16.45713 -0.002322 -0.055328 1.525260
6.61612 5.30274 22.18814 -0.003270 0.003797 0.032162
8.50613 7.36898 16.43512 0.019840 0.035184 1.264559
10.39368 5.30248 22.18821 -0.000251 -0.000493 0.034284
0.94619 11.42346 16.44016 -0.060414 -0.054283 1.327407
2.83876 9.36258 22.18814 0.005312 0.001365 0.032408
4.72772 11.43490 16.44816 -0.000219 0.129653 1.423983
6.61607 9.36256 22.18812 -0.004692 0.000985 0.032177
8.50895 11.42347 16.43953 0.060578 -0.050929 1.321491
10.39366 9.36271 22.18821 -0.000572 0.003503 0.033657
2.83873 3.27400 19.52335 0.005420 0.018206 -0.443023
0.94986 1.24261 19.56105 0.000143 0.003723 -0.143905
6.61607 3.27404 19.52331 -0.005062 0.017868 -0.443700
4.72733 1.24307 19.56139 0.000734 0.006725 -0.137636
10.39367 3.27390 19.52444 -0.000177 0.022725 -0.433979
8.50504 1.24263 19.56127 -0.000539 0.003804 -0.140554
2.83811 7.33387 19.52331 -0.002812 0.018673 -0.443293
0.95070 5.30283 19.56137 0.005391 0.006873 -0.141750
6.61672 7.33391 19.52323 0.003203 0.018274 -0.443575
4.72743 5.30198 19.56115 0.000015 0.002540 -0.139103
10.39367 7.33387 19.52450 -0.000308 0.024467 -0.433199
8.50408 5.30280 19.56132 -0.005068 0.006721 -0.142046
2.83843 11.39355 19.52330 0.001598 0.023900 -0.443129
0.95143 9.36251 19.56145 0.008393 0.002685 -0.140355
6.61639 11.39346 19.52324 -0.001199 0.024508 -0.443661
4.72753 9.36299 19.56088 -0.000547 0.005478 -0.138608
10.39367 11.39371 19.52446 -0.000269 0.014692 -0.433537
8.50324 9.36253 19.56116 -0.007389 0.002775 -0.143524
-----------------------------------------------------------------------------------
total drift: -0.001118 -0.000100 -0.002820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -662.4379367714 eV
energy without entropy= -662.4336801775 energy(sigma->0) = -662.43580847
d Force = 0.1771443E+01[ 0.116E+01, 0.238E+01] d Energy = 0.1774963E+01-0.352E-02
d Force =-0.1565551E+03[-0.157E+03,-0.156E+03] d Ewald =-0.1567189E+03 0.164E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.774963 1 .order -1.771443 -2.381553 -1.161333
(g-gl).g = 0.238E+01 g.g = 0.238E+01 gl.gl = 0.000E+00
g(Force) = 0.238E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.95174 (harmonic = 1.95174) maximal distance =0.18633763
next E = -662.987061 (d E = -2.32409)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6136
total energy-change (2. order) : 0.1140919E+01 (-0.3771745E+02)
number of electron 920.0000005 magnetization
augmentation part 141.0735986 magnetization
free energy = -0.632036168547E+03 energy without entropy= -0.632033213555E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6607
total energy-change (2. order) :-0.1198782E+01 (-0.1463888E+01)
number of electron 920.0000005 magnetization
augmentation part 141.2882448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
1.0315
free energy = -0.633234951025E+03 energy without entropy= -0.633234916011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7902
total energy-change (2. order) :-0.5017225E+00 (-0.5333184E+00)
number of electron 920.0000005 magnetization
augmentation part 141.1706561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7866
0.7866 0.7866
free energy = -0.633736673567E+03 energy without entropy= -0.633736667899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) : 0.2661553E-02 (-0.3111853E-01)
number of electron 920.0000005 magnetization
augmentation part 141.1308683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
0.7690 1.2187 1.2187
free energy = -0.633734012014E+03 energy without entropy= -0.633734009854E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6375
total energy-change (2. order) : 0.2851191E-01 (-0.1621953E-01)
number of electron 920.0000005 magnetization
augmentation part 141.1461847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.6039 1.6039 0.7925 0.7925
free energy = -0.633705500107E+03 energy without entropy= -0.633705499987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6348
total energy-change (2. order) :-0.7580547E-02 (-0.1332052E-01)
number of electron 920.0000005 magnetization
augmentation part 141.1556371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
1.5947 1.5947 1.0267 1.0267 0.8365
free energy = -0.633713080653E+03 energy without entropy= -0.633713080652E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6655
total energy-change (2. order) : 0.6945324E-02 (-0.1422068E-02)
number of electron 920.0000005 magnetization
augmentation part 141.1509970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
2.3355 1.5221 1.5221 0.9737 0.9737 0.7788
free energy = -0.633706135329E+03 energy without entropy= -0.633706135328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) : 0.9313130E-03 (-0.3834750E-02)
number of electron 920.0000005 magnetization
augmentation part 141.1451381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.5173 1.4839 1.4839 0.8456 0.8456 0.8361 0.6785
free energy = -0.633705204016E+03 energy without entropy= -0.633705204015E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7253
total energy-change (2. order) : 0.4896485E-03 (-0.2335562E-03)
number of electron 920.0000005 magnetization
augmentation part 141.1476686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.5146 1.4617 1.4617 1.0407 1.0407 0.8715 0.8715 0.6584
free energy = -0.633704714367E+03 energy without entropy= -0.633704714367E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7111
total energy-change (2. order) : 0.2629409E-03 (-0.1599178E-03)
number of electron 920.0000005 magnetization
augmentation part 141.1488554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.3808 2.3808 1.3516 1.3516 1.2277 0.9651 0.9651 0.8260 0.6245
free energy = -0.633704451426E+03 energy without entropy= -0.633704451426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) :-0.1873779E-03 (-0.4413642E-04)
number of electron 920.0000005 magnetization
augmentation part 141.1496611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
2.4898 2.4898 1.3685 1.3685 0.9581 0.9581 1.0013 1.0013 0.7432 0.6028
free energy = -0.633704638804E+03 energy without entropy= -0.633704638804E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7776
total energy-change (2. order) :-0.3122217E-04 (-0.4881705E-05)
number of electron 920.0000005 magnetization
augmentation part 141.1504107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
2.6194 2.6194 1.3944 1.3944 1.1093 1.1093 0.9721 0.9721 0.7625 0.6443
0.6443
free energy = -0.633704670026E+03 energy without entropy= -0.633704670026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7611
total energy-change (2. order) :-0.4453346E-04 (-0.1352126E-05)
number of electron 920.0000005 magnetization
augmentation part 141.1506896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.6525 2.6525 1.4910 1.4910 1.2831 1.2831 0.9162 0.9162 0.9281 0.9281
0.7342 0.6066
free energy = -0.633704714560E+03 energy without entropy= -0.633704714559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6711
total energy-change (2. order) :-0.5850809E-04 (-0.6070053E-06)
number of electron 920.0000005 magnetization
augmentation part 141.1508666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.6390 2.6390 1.5413 1.5413 1.3429 1.3429 1.1334 1.1334 0.9192 0.9192
0.7544 0.6609 0.6048
free energy = -0.633704773068E+03 energy without entropy= -0.633704773068E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7388
total energy-change (2. order) :-0.4579655E-04 (-0.2829855E-06)
number of electron 920.0000005 magnetization
augmentation part 141.1508943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.9466 2.9466 1.3677 1.3677 1.4044 1.4044 1.4902 1.4902 0.9151 0.9151
0.9392 0.7306 0.6197 0.6044
free energy = -0.633704818865E+03 energy without entropy= -0.633704818864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) :-0.6715165E-04 (-0.2009153E-06)
number of electron 920.0000005 magnetization
augmentation part 141.1509160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
3.3639 2.5465 2.0757 1.5052 1.5052 1.3445 1.3445 1.0692 1.0692 1.1262
0.8916 0.8916 0.7308 0.6195 0.5903
free energy = -0.633704886016E+03 energy without entropy= -0.633704886016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6441
total energy-change (2. order) :-0.3222139E-04 (-0.8245947E-07)
number of electron 920.0000005 magnetization
augmentation part 141.1509104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
3.7317 2.4353 2.4353 1.6023 1.6023 1.3402 1.3402 1.2064 1.2064 0.9595
0.9595 0.8396 0.8396 0.7465 0.6196 0.5879
free energy = -0.633704918238E+03 energy without entropy= -0.633704918237E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5924
total energy-change (2. order) :-0.3116179E-04 (-0.7678336E-07)
number of electron 920.0000005 magnetization
augmentation part 141.1509068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
4.4825 2.6207 2.6207 1.3551 1.3551 1.5910 1.5910 1.4173 1.4173 1.0331
1.0331 0.8973 0.8973 0.7204 0.6782 0.6241 0.5878
free energy = -0.633704949399E+03 energy without entropy= -0.633704949399E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6043
total energy-change (2. order) :-0.1900760E-04 (-0.7319770E-07)
number of electron 920.0000005 magnetization
augmentation part 141.1508908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
5.8948 3.1671 2.3810 2.0594 1.5427 1.5427 1.3452 1.3452 1.2616 1.1659
1.1659 0.8913 0.8913 0.8755 0.7367 0.6252 0.5923 0.5866
free energy = -0.633704968407E+03 energy without entropy= -0.633704968407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5189
total energy-change (2. order) :-0.6152026E-05 (-0.1895125E-07)
number of electron 920.0000005 magnetization
augmentation part 141.1508994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
7.5427 3.1857 2.3657 2.3657 1.5935 1.5935 1.3463 1.3463 1.2770 1.2770
0.9679 0.9679 0.9838 0.8168 0.8168 0.8016 0.6247 0.5976 0.5698
free energy = -0.633704974559E+03 energy without entropy= -0.633704974559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4522
total energy-change (2. order) :-0.1169785E-05 (-0.6548264E-08)
number of electron 920.0000005 magnetization
augmentation part 141.1509168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
8.4048 3.1392 2.4490 2.4490 1.3514 1.3514 1.5592 1.5592 1.4161 1.4161
1.0882 1.0882 0.9363 0.8782 0.8782 0.7569 0.6952 0.6266 0.5952 0.5595
free energy = -0.633704975729E+03 energy without entropy= -0.633704975728E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4373
total energy-change (2. order) :-0.4283502E-06 (-0.4942465E-08)
number of electron 920.0000005 magnetization
augmentation part 141.1509255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
8.7338 3.1479 2.7851 1.8586 1.7577 1.7577 1.5463 1.5463 1.3511 1.3511
1.2010 1.2010 0.9503 0.9503 0.8808 0.8808 0.7503 0.6474 0.6200 0.5931
0.5545
free energy = -0.633704976157E+03 energy without entropy= -0.633704976157E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) :-0.3220775E-06 (-0.1765498E-08)
number of electron 920.0000005 magnetization
augmentation part 141.1509205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
8.7495 2.9601 2.8522 2.2077 1.7953 1.7953 1.3513 1.3513 1.5121 1.5121
1.2035 1.1393 1.1393 0.9182 0.9182 0.8075 0.8075 0.7346 0.6727 0.6187
0.5921 0.5506
free energy = -0.633704976479E+03 energy without entropy= -0.633704976479E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3167
total energy-change (2. order) :-0.1101580E-06 (-0.5410487E-09)
number of electron 920.0000005 magnetization
augmentation part 141.1509244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
8.7858 3.1115 3.1115 2.5528 1.3530 1.3530 1.5531 1.5531 1.5887 1.5887
1.5512 1.5512 1.0753 1.0753 0.8687 0.8687 0.8290 0.8290 0.7505 0.6410
0.6191 0.5909 0.5491
free energy = -0.633704976589E+03 energy without entropy= -0.633704976589E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 56
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.1241133E-06 (-0.7417477E-09)
number of electron 920.0000005 magnetization
augmentation part 141.1509218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
8.8022 3.8575 3.0486 2.5409 2.0478 1.3527 1.3527 1.7187 1.7187 1.5260
1.5260 1.2562 1.1124 1.1124 0.9117 0.9117 0.8931 0.8931 0.7762 0.7381
0.6391 0.6173 0.5908 0.5495
free energy = -0.633704976714E+03 energy without entropy= -0.633704976713E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.4167669E-07 (-0.7108386E-09)
number of electron 920.0000005 magnetization
augmentation part 141.1509231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
8.7468 4.3285 2.8212 2.8212 2.3454 1.3526 1.3526 1.5414 1.5414 1.6485
1.6485 1.3712 1.3712 1.0771 1.0771 0.8941 0.8941 0.8536 0.7599 0.7599
0.7337 0.6398 0.6185 0.5911 0.5493
free energy = -0.633704976755E+03 energy without entropy= -0.633704976755E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.1018634E-07 (-0.5353435E-09)
number of electron 920.0000005 magnetization
augmentation part 141.1509216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7436
8.8074 5.6856 3.0002 3.0002 2.1022 1.8931 1.3530 1.3530 1.5581 1.5581
1.5917 1.5917 1.4577 1.0764 1.0764 0.8996 0.8996 0.9326 0.8393 0.8393
0.7507 0.6791 0.6329 0.6162 0.5905 0.5492
free energy = -0.633704976765E+03 energy without entropy= -0.633704976765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.5034963E-08 (-0.4999287E-09)
number of electron 920.0000005 magnetization
augmentation part 141.1509216 magnetization
free energy = -0.633704976770E+03 energy without entropy= -0.633704976770E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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101 -76.4146 102 -76.4017
E-fermi : -0.0511 XC(G=0): -4.8340 alpha+bet : -5.1078
Fermi energy: -0.0510889007
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.194 47.311 -0.000 0.045 0.001 -0.000 0.061 0.001
47.311 54.338 -0.000 0.051 0.001 -0.000 0.070 0.001
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0.045 0.051 -0.000 8.526 -0.000 -0.000 11.553 -0.000
0.001 0.001 0.000 -0.000 8.528 0.000 -0.000 11.556
-0.000 -0.000 11.555 -0.000 0.000 15.676 -0.000 0.000
0.061 0.070 -0.000 11.553 -0.000 -0.000 15.673 -0.001
0.001 0.001 0.000 -0.000 11.556 0.000 -0.001 15.677
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.000 -1.039 0.000 -0.000 0.364 -0.000 0.000
-1.631 1.277 0.000 -1.174 0.024 -0.000 0.421 -0.009
0.058 -0.047 -0.000 0.023 -1.088 0.000 -0.009 0.372
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.25373
E6 (eV) : -16.5856
E8 (eV) : -12.6681
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 482450.47412482088.68111************ -0.01320 29.19378 2.61172
Hartree502279.47266502173.21875************ -0.00331 17.95607 0.88520
E(xc) -4066.51594 -4066.23956 -4074.12619 0.00000 0.07974 -0.00100
Local ************************************ 0.01557 -47.03381 -3.80935
n-local 5139.48427 5111.29116 5208.56782 -0.00046 -0.46763 0.28665
augment 2633.81069 2650.06769 2614.71978 0.00019 0.49066 -0.04412
Kinetic 12327.29934 12432.93291 12447.40774 0.00024 0.16263 0.46573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.02849 -29.78885 -20.67190 0.00000 0.00996 0.00001
-------------------------------------------------------------------------------------
Total -45.78304 -3.02079 -30.28517 -0.00097 0.39140 0.39484
in kB -16.33311 -1.07767 -10.80424 -0.00035 0.13963 0.14086
external pressure = -9.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.719E+00 -.742E+00 -.910E+03 -.791E+00 0.744E+00 0.913E+03 0.683E-01 0.657E-02 -.351E+01 -.311E-06 0.402E-07 0.167E-05
0.266E+00 0.146E+01 -.833E+03 -.264E+00 -.164E+01 0.830E+03 -.425E-02 0.197E+00 0.267E+01 -.342E-06 -.325E-06 0.695E-05
0.707E+00 -.107E+01 -.910E+03 -.809E+00 0.108E+01 0.913E+03 0.103E+00 -.429E-02 -.354E+01 0.442E-07 0.162E-06 0.145E-05
-.376E+00 0.154E+01 -.832E+03 0.375E+00 -.173E+01 0.829E+03 0.197E-02 0.202E+00 0.266E+01 0.361E-06 -.170E-06 0.716E-05
0.164E-01 -.410E+00 -.910E+03 -.217E-01 0.396E+00 0.914E+03 0.469E-02 0.262E-01 -.361E+01 -.137E-06 -.599E-06 0.164E-05
0.995E-01 0.133E+01 -.832E+03 -.102E+00 -.155E+01 0.829E+03 0.273E-02 0.242E+00 0.293E+01 -.101E-06 -.125E-06 0.658E-05
-.696E+00 -.114E+01 -.910E+03 0.798E+00 0.115E+01 0.913E+03 -.103E+00 -.133E-02 -.354E+01 0.412E-07 0.593E-07 0.139E-05
0.349E+00 0.129E+01 -.832E+03 -.376E+00 -.151E+01 0.829E+03 0.304E-01 0.235E+00 0.270E+01 -.250E-06 0.112E-07 0.688E-05
0.176E+01 -.783E+00 -.911E+03 -.199E+01 0.781E+00 0.914E+03 0.228E+00 0.103E-01 -.360E+01 -.270E-06 0.173E-06 0.157E-05
-.378E+00 0.111E+01 -.832E+03 0.404E+00 -.131E+01 0.829E+03 -.294E-01 0.224E+00 0.269E+01 0.276E-06 -.227E-06 0.694E-05
0.192E+00 -.112E+01 -.909E+03 -.220E+00 0.113E+01 0.913E+03 0.251E-01 -.262E-02 -.353E+01 0.265E-08 0.432E-06 0.147E-05
0.180E-01 0.169E+01 -.833E+03 -.176E-01 -.185E+01 0.829E+03 -.521E-03 0.166E+00 0.285E+01 -.720E-07 -.230E-06 0.707E-05
-.193E+01 -.747E+00 -.910E+03 0.219E+01 0.746E+00 0.913E+03 -.248E+00 0.858E-02 -.360E+01 0.302E-06 0.112E-06 0.149E-05
-----------------------------------------------------------------------------------------------
0.308E+01 0.114E+01 -.423E+01 -.417E-13 0.123E-11 0.174E-10 -.308E+01 -.114E+01 0.423E+01 0.655E-04 0.426E-05 -.439E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73232 1.52769 10.35345 -0.429617 -0.000629 -0.013066
1.89909 0.00551 10.35277 -0.397334 0.002317 0.021151
4.73148 1.52359 13.49881 -0.351772 0.005276 0.120042
1.91013 0.01306 13.47877 -0.397583 -0.032960 0.344217
10.39886 1.52787 10.35377 -0.422060 0.000196 0.142795
7.56568 0.00540 10.35337 -0.357028 -0.013894 -0.023556
10.39768 1.52675 13.50959 -0.368392 0.003329 0.077425
7.55618 0.01504 13.47941 -0.388571 -0.032131 0.299779
4.73225 4.57309 10.35302 -0.398897 -0.004267 -0.042003
1.89893 3.05022 10.35239 -0.376421 -0.000149 -0.009646
4.73177 4.58502 13.48272 -0.368365 -0.031920 0.267934
1.91518 3.04660 13.46635 -0.440463 0.018175 0.483460
10.39887 4.57265 10.35366 -0.406757 -0.000507 0.123139
7.56577 3.05026 10.35311 -0.346937 0.007761 -0.065866
10.39871 4.57565 13.50528 -0.380302 -0.008568 0.108897
7.55265 3.04566 13.46702 -0.370208 0.018526 0.419784
4.73208 7.61781 10.35178 -0.341012 -0.008156 -0.161689
1.89930 6.09505 10.35329 -0.437608 -0.004822 0.051343
4.73282 7.62465 13.43421 -0.404462 -0.040523 0.831875
1.90369 6.08882 13.49486 -0.348206 0.019399 0.180651
10.39884 7.61765 10.35339 -0.377817 -0.000726 0.069052
7.56556 6.09522 10.35365 -0.373104 0.007431 0.032237
10.40107 7.61914 13.49361 -0.401688 -0.005116 0.191177
7.56050 6.08714 13.49510 -0.399086 0.017366 0.169996
4.73215 10.66226 10.35236 -0.363316 0.012923 -0.101577
1.89940 9.14021 10.35364 -0.471230 0.002615 0.059890
4.73232 10.64762 13.45670 -0.389851 0.066549 0.551805
1.89997 9.14248 13.50437 -0.321644 -0.004581 0.090245
10.39887 10.66267 10.35350 -0.389172 0.001002 0.093292
7.56548 9.14011 10.35380 -0.384467 -0.001406 0.065473
10.40006 10.65931 13.49883 -0.393613 0.010278 0.154586
7.56286 9.14314 13.50422 -0.397337 -0.003704 0.105136
0.89924 1.52903 11.93198 0.622625 -0.042440 -0.364027
3.73014 0.00327 11.92970 0.808301 0.101358 -0.448739
6.56116 1.52853 11.92364 0.609039 -0.049224 -0.351936
9.39301 0.00341 11.93482 0.864703 0.063617 -0.213706
0.89808 4.56989 11.93326 0.686662 0.092065 -0.311802
3.72943 3.05104 11.93082 0.958447 -0.032014 -0.408872
6.56089 4.57112 11.92688 0.734698 0.103723 -0.372573
9.39191 3.05113 11.93571 0.917765 -0.026928 -0.241123
0.89554 7.61670 11.93467 0.817890 0.025631 -0.200828
3.73096 6.09784 11.92640 0.595072 -0.147767 -0.529402
6.55940 7.61718 11.93192 1.092741 0.027616 -0.475081
9.39452 6.09714 11.93333 0.792628 -0.065648 -0.183535
0.89659 10.66522 11.93429 0.765616 -0.075457 -0.244677
3.73133 9.13883 11.92302 0.452287 0.079770 -0.597780
6.56017 10.66399 11.93021 0.929470 -0.081979 -0.420696
9.39548 9.13930 11.93220 0.745654 0.029200 -0.168975
2.84278 1.23830 18.17685 -0.004521 -0.034863 0.574789
0.94906 3.27306 20.84620 0.008915 -0.001887 -0.806747
6.61250 1.23836 18.17618 0.001738 -0.034938 0.577072
4.72734 3.27263 20.84660 0.000760 0.010765 -0.794426
10.39315 1.24071 18.17559 0.002468 -0.029869 0.559889
8.50580 3.27289 20.84623 -0.009650 -0.000534 -0.805390
2.83915 5.30082 18.17778 -0.008997 -0.027931 0.580105
0.94869 7.33274 20.84632 -0.016016 -0.001691 -0.803238
6.61556 5.30075 18.17791 0.008607 -0.027943 0.581188
4.72729 7.33243 20.84602 0.001013 0.012367 -0.797144
10.39369 5.29537 18.17260 0.000189 -0.045090 0.550762
8.50620 7.33259 20.84641 0.015091 -0.000203 -0.804864
2.83558 9.35798 18.17881 -0.013234 -0.034063 0.581734
0.94888 11.39228 20.84636 -0.002634 0.013407 -0.805575
6.61858 9.35803 18.17975 0.014694 -0.033564 0.581923
4.72731 11.39297 20.84642 0.000924 -0.013924 -0.796603
10.39425 9.36067 18.17058 -0.001802 -0.027606 0.543848
8.50599 11.39260 20.84642 0.001790 0.010531 -0.805685
0.93680 3.31157 16.52170 -0.069110 0.029706 1.000300
2.83861 1.24275 22.18759 0.002525 0.001526 0.067429
4.72798 3.30017 16.51441 0.000155 -0.044592 0.990760
6.61617 1.24271 22.18757 -0.002573 0.001380 0.067273
8.51805 3.31158 16.52235 0.068856 0.026977 1.006538
10.39371 1.24294 22.18767 0.000124 0.002951 0.072026
0.94823 7.37099 16.50803 -0.013990 0.028313 0.962879
2.83879 5.30283 22.18760 0.005055 0.003502 0.068174
4.72758 7.35980 16.54799 -0.003789 -0.043235 1.060341
6.61604 5.30291 22.18756 -0.004824 0.003852 0.068034
8.50710 7.37096 16.50505 0.017885 0.025715 0.954965
10.39366 5.30241 22.18770 -0.000153 0.000299 0.070833
0.94245 11.42033 16.51488 -0.042230 -0.045039 0.984370
2.83892 9.36262 22.18757 0.007152 0.001736 0.068387
4.72781 11.44265 16.53049 -0.001629 0.093913 1.024453
6.61594 9.36258 22.18753 -0.006722 0.001512 0.068317
8.51261 11.42034 16.51365 0.043835 -0.039833 0.983557
10.39362 9.36287 22.18770 -0.000358 0.003670 0.069476
2.83898 3.27513 19.49430 0.006305 0.012585 -0.315646
0.94971 1.24254 19.56787 0.001393 0.008868 -0.417714
6.61585 3.27521 19.49421 -0.005887 0.011085 -0.316150
4.72726 1.24344 19.56854 0.001973 0.006630 -0.420691
10.39365 3.27494 19.49641 -0.000048 0.023989 -0.316193
8.50528 1.24257 19.56830 -0.003270 0.008553 -0.416462
2.83777 7.33513 19.49421 -0.001409 0.011287 -0.316071
0.95135 5.30320 19.56850 0.001432 0.006461 -0.421327
6.61710 7.33520 19.49406 0.001406 0.009769 -0.315112
4.72747 5.30155 19.56807 -0.000663 0.012488 -0.415046
10.39364 7.33513 19.49653 -0.000014 0.023907 -0.314377
8.50342 5.30315 19.56839 -0.000650 0.006926 -0.420869
2.83838 11.39475 19.49420 0.003109 0.022929 -0.315445
0.95279 9.36238 19.56865 -0.001387 0.008343 -0.423028
6.61646 11.39458 19.49407 -0.002823 0.025896 -0.315414
4.72765 9.36331 19.56754 -0.002763 0.005730 -0.406238
10.39366 11.39507 19.49646 -0.000155 0.000517 -0.315168
8.50177 9.36240 19.56809 0.004628 0.008117 -0.423025
-----------------------------------------------------------------------------------
total drift: -0.000270 0.000068 0.001122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -662.9587085454 eV
energy without entropy= -662.9587085450 energy(sigma->0) = -662.95870855
d Force = 0.5143701E+00[-0.765E-01, 0.111E+01] d Energy = 0.5207718E+00-0.640E-02
d Force =-0.1486579E+03[-0.148E+03,-0.149E+03] d Ewald =-0.1488345E+03 0.177E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.4885073E+00 (-0.3018347E+02)
number of electron 920.0000012 magnetization
augmentation part 141.1252680 magnetization
free energy = -0.633216469489E+03 energy without entropy= -0.633216469488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6689
total energy-change (2. order) :-0.1295005E+01 (-0.1526444E+01)
number of electron 920.0000012 magnetization
augmentation part 141.2373319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
0.9926
free energy = -0.634511474049E+03 energy without entropy= -0.634511474049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7702
total energy-change (2. order) :-0.3908318E+00 (-0.4017814E+00)
number of electron 920.0000012 magnetization
augmentation part 141.1885675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
0.6793 0.6793
free energy = -0.634902305847E+03 energy without entropy= -0.634902305847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7001
total energy-change (2. order) : 0.8703875E-02 (-0.2810417E-01)
number of electron 920.0000012 magnetization
augmentation part 141.1661738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
0.7324 0.8432 0.8432
free energy = -0.634893601972E+03 energy without entropy= -0.634893601972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7214
total energy-change (2. order) : 0.2856691E-01 (-0.6726970E-02)
number of electron 920.0000012 magnetization
augmentation part 141.1637753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
1.4696 1.4696 0.7903 0.7903
free energy = -0.634865035062E+03 energy without entropy= -0.634865035062E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6362
total energy-change (2. order) : 0.1516881E-01 (-0.2069875E-01)
number of electron 920.0000012 magnetization
augmentation part 141.1615696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
1.5952 1.5952 0.8295 0.8581 0.8581
free energy = -0.634849866253E+03 energy without entropy= -0.634849866253E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7694
total energy-change (2. order) :-0.3732629E-02 (-0.2739894E-02)
number of electron 920.0000012 magnetization
augmentation part 141.1615471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.3664 1.2888 1.2888 1.1145 0.9057 0.8053
free energy = -0.634853598883E+03 energy without entropy= -0.634853598883E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5943
total energy-change (2. order) : 0.6233004E-02 (-0.1475373E-02)
number of electron 920.0000012 magnetization
augmentation part 141.1594598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.5452 1.4043 1.4043 0.9674 0.8580 0.8580 0.6923
free energy = -0.634847365878E+03 energy without entropy= -0.634847365878E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7014
total energy-change (2. order) : 0.2452730E-04 (-0.7496378E-03)
number of electron 920.0000012 magnetization
augmentation part 141.1595387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
2.4841 1.4017 1.4017 0.7987 0.7987 1.0078 0.8290 0.6096
free energy = -0.634847341351E+03 energy without entropy= -0.634847341351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7066
total energy-change (2. order) : 0.2009558E-04 (-0.4439366E-04)
number of electron 920.0000012 magnetization
augmentation part 141.1596912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.3259 1.5776 1.5776 1.2177 1.2177 1.1544 0.8358 0.8358 0.5876
free energy = -0.634847321256E+03 energy without entropy= -0.634847321256E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6351
total energy-change (2. order) :-0.2541913E-04 (-0.2811052E-04)
number of electron 920.0000012 magnetization
augmentation part 141.1598073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
2.4816 1.4088 1.4088 1.6578 1.2485 1.2485 0.9221 0.9221 0.8075 0.5860
free energy = -0.634847346675E+03 energy without entropy= -0.634847346675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6620
total energy-change (2. order) : 0.3298628E-06 (-0.1431544E-04)
number of electron 920.0000012 magnetization
augmentation part 141.1601025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.6245 1.4150 1.4150 1.7229 0.9953 0.9953 1.2682 1.0964 0.7899 0.6835
0.5931
free energy = -0.634847346345E+03 energy without entropy= -0.634847346345E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8280
total energy-change (2. order) :-0.1126643E-04 (-0.5049238E-05)
number of electron 920.0000012 magnetization
augmentation part 141.1603134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.5880 2.2962 1.4737 1.4737 1.1644 1.1644 1.0085 1.0085 0.8425 0.8425
0.7418 0.5867
free energy = -0.634847357611E+03 energy without entropy= -0.634847357611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5826
total energy-change (2. order) :-0.5852489E-06 (-0.1297895E-05)
number of electron 920.0000012 magnetization
augmentation part 141.1603316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
2.6841 2.6841 1.5573 1.5573 1.2931 1.2931 0.9777 0.9777 0.9275 0.9275
0.7882 0.6987 0.5865
free energy = -0.634847358196E+03 energy without entropy= -0.634847358196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6413
total energy-change (2. order) :-0.5243201E-05 (-0.1175374E-05)
number of electron 920.0000012 magnetization
augmentation part 141.1604316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.7871 2.7871 1.7208 1.7208 1.3116 1.3116 1.0601 1.0601 0.9424 0.9424
0.8109 0.7271 0.5836 0.6526
free energy = -0.634847363440E+03 energy without entropy= -0.634847363440E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7529
total energy-change (2. order) :-0.5245354E-05 (-0.1301682E-06)
number of electron 920.0000012 magnetization
augmentation part 141.1604273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
3.4013 2.8348 1.8116 1.8116 1.3712 1.3712 1.2377 1.2377 0.9363 0.9363
0.8333 0.7975 0.7975 0.5868 0.6209
free energy = -0.634847368685E+03 energy without entropy= -0.634847368685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6126
total energy-change (2. order) :-0.7899551E-05 (-0.2386698E-06)
number of electron 920.0000012 magnetization
augmentation part 141.1604188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
3.6967 2.5314 2.3181 1.5091 1.5091 1.3513 1.3513 0.9679 0.9679 1.0273
1.0273 0.8240 0.8240 0.7745 0.6097 0.5843
free energy = -0.634847376585E+03 energy without entropy= -0.634847376585E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6517
total energy-change (2. order) :-0.2998640E-05 (-0.6472958E-07)
number of electron 920.0000012 magnetization
augmentation part 141.1603978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
4.0542 2.3558 2.3558 1.6157 1.6157 1.3561 1.3561 1.0584 1.0584 1.0037
1.0037 0.9052 0.9052 0.7495 0.5852 0.6378 0.6378
free energy = -0.634847379583E+03 energy without entropy= -0.634847379583E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.2807428E-05 (-0.1424080E-07)
number of electron 920.0000012 magnetization
augmentation part 141.1603999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
4.2101 2.7222 2.3209 1.6772 1.6772 1.3716 1.3716 1.2617 1.2617 1.1544
0.9126 0.9126 0.7966 0.7966 0.8421 0.7378 0.5840 0.6173
free energy = -0.634847382391E+03 energy without entropy= -0.634847382391E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5158
total energy-change (2. order) :-0.3137815E-05 (-0.1991826E-07)
number of electron 920.0000012 magnetization
augmentation part 141.1603939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
4.2224 2.9781 2.3596 1.8108 1.8108 1.3746 1.3746 1.2573 1.2573 1.0841
0.9230 0.9230 0.8971 0.8971 0.8759 0.7635 0.6463 0.5845 0.6079
free energy = -0.634847385528E+03 energy without entropy= -0.634847385528E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4350
total energy-change (2. order) :-0.1473149E-05 (-0.3751098E-08)
number of electron 920.0000012 magnetization
augmentation part 141.1603944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
4.5865 2.9778 2.3526 2.0101 2.0101 1.3758 1.3758 1.3716 1.3716 1.1096
1.1096 0.9055 0.9055 0.9149 0.9149 0.7552 0.7552 0.5842 0.6318 0.6095
free energy = -0.634847387002E+03 energy without entropy= -0.634847387002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4270
total energy-change (2. order) :-0.1773107E-05 (-0.5494088E-08)
number of electron 920.0000012 magnetization
augmentation part 141.1603892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
4.7286 3.6439 2.5152 2.5152 1.7468 1.7468 1.3722 1.3722 1.2332 1.2332
0.9169 0.9169 1.0506 0.9102 0.9102 0.9502 0.7592 0.7592 0.6203 0.5875
0.5793
free energy = -0.634847388775E+03 energy without entropy= -0.634847388775E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4126
total energy-change (2. order) :-0.6454793E-06 (-0.3182625E-08)
number of electron 920.0000012 magnetization
augmentation part 141.1603935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
5.1316 4.1216 2.5764 2.5764 1.8506 1.8506 1.3740 1.3740 1.3774 1.3774
1.1611 1.1611 0.8893 0.8893 0.9355 0.9355 0.8349 0.7456 0.7456 0.6184
0.5854 0.5775
free energy = -0.634847389420E+03 energy without entropy= -0.634847389420E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.3279711E-06 (-0.1780390E-08)
number of electron 920.0000012 magnetization
augmentation part 141.1603965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
7.5579 4.0839 2.6777 2.4455 2.4455 1.6617 1.6617 1.3725 1.3725 1.2223
1.2223 1.1333 0.8960 0.8960 0.9270 0.9270 0.8821 0.8821 0.7624 0.7173
0.6177 0.5850 0.5762
free energy = -0.634847389748E+03 energy without entropy= -0.634847389748E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1468434E-06 (-0.8968515E-09)
number of electron 920.0000012 magnetization
augmentation part 141.1603950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
7.9383 4.0570 2.9207 2.3002 2.3002 1.7112 1.7112 1.3734 1.3734 1.2849
1.2849 1.1124 1.1124 0.8909 0.8909 0.9435 0.9435 0.8143 0.7497 0.7171
0.7171 0.6194 0.5854 0.5758
free energy = -0.634847389895E+03 energy without entropy= -0.634847389895E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2396
total energy-change (2. order) :-0.4866160E-07 (-0.4782071E-09)
number of electron 920.0000012 magnetization
augmentation part 141.1603954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.4708 3.9765 3.1517 2.3878 2.3878 1.6794 1.6794 1.3732 1.3732 1.4375
1.4375 1.2048 1.2048 0.8940 0.8940 0.9672 0.9672 0.8347 0.8347 0.7917
0.7250 0.6769 0.6168 0.5851 0.5754
free energy = -0.634847389944E+03 energy without entropy= -0.634847389944E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.7328345E-07 (-0.5029972E-09)
number of electron 920.0000012 magnetization
augmentation part 141.1603961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
8.7399 3.8235 3.4679 2.6127 2.1127 2.1127 1.6576 1.6576 1.3733 1.3733
1.2587 1.2587 1.1971 1.1971 0.8956 0.8956 0.9022 0.9022 0.8468 0.8468
0.8065 0.7139 0.6608 0.6172 0.5851 0.5747
free energy = -0.634847390017E+03 energy without entropy= -0.634847390017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2201
total energy-change (2. order) :-0.2421439E-07 (-0.4800370E-09)
number of electron 920.0000012 magnetization
augmentation part 141.1603963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
8.8219 4.1157 3.4843 3.0244 2.1741 2.1741 1.3733 1.3733 1.6584 1.6584
1.4634 1.4634 1.2126 1.2126 0.8937 0.8937 0.9348 0.9348 0.8317 0.8317
0.8114 0.7416 0.7416 0.6268 0.6210 0.5851 0.5751
free energy = -0.634847390041E+03 energy without entropy= -0.634847390041E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.1711305E-07 (-0.4321812E-09)
number of electron 920.0000012 magnetization
augmentation part 141.1603960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
9.1915 4.9352 3.8796 2.9878 2.3462 2.3462 1.6662 1.6662 1.3733 1.3733
1.4589 1.4589 1.2076 1.2076 1.0444 1.0444 0.8960 0.8960 0.9120 0.9120
0.8575 0.7552 0.7552 0.6965 0.5750 0.5849 0.6181 0.6018
free energy = -0.634847390058E+03 energy without entropy= -0.634847390058E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7377821E-08 (-0.3695178E-09)
number of electron 920.0000012 magnetization
augmentation part 141.1603960 magnetization
free energy = -0.634847390066E+03 energy without entropy= -0.634847390066E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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96 -76.2964 97 -76.3200 98 -76.3054 99 -76.3197 100 -76.3004
101 -76.3080 102 -76.3027
E-fermi : -0.1324 XC(G=0): -4.8322 alpha+bet : -5.1078
Fermi energy: -0.1324193387
k-point 1 : 0.0000 0.0000 0.0000
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548 3.4190 0.00000
549 3.4299 0.00000
550 3.4679 0.00000
551 3.4907 0.00000
552 3.5700 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.245 47.369 -0.000 0.047 -0.000 -0.000 0.063 -0.000
47.369 54.406 -0.000 0.053 -0.000 -0.000 0.073 -0.000
-0.000 -0.000 8.537 0.000 0.000 11.568 0.000 0.000
0.047 0.053 0.000 8.536 -0.000 0.000 11.565 -0.001
-0.000 -0.000 0.000 -0.000 8.537 0.000 -0.001 11.568
-0.000 -0.000 11.568 0.000 0.000 15.693 0.000 0.000
0.063 0.073 0.000 11.565 -0.001 0.000 15.690 -0.001
-0.000 -0.000 0.000 -0.001 11.568 0.000 -0.001 15.693
total augmentation occupancy for first ion, spin component: 1
13.437 -9.102 -0.004 4.664 -0.201 0.001 -1.680 0.082
-9.102 7.102 0.003 -4.043 0.171 -0.001 1.312 -0.063
-0.004 0.003 3.658 -0.000 0.001 -1.082 0.000 -0.001
4.664 -4.043 -0.000 3.984 -0.061 0.000 -1.200 0.031
-0.201 0.171 0.001 -0.061 3.713 -0.001 0.032 -1.108
0.001 -0.001 -1.082 0.000 -0.001 0.382 -0.000 0.000
-1.680 1.312 0.000 -1.200 0.032 -0.000 0.436 -0.012
0.082 -0.063 -0.001 0.031 -1.108 0.000 -0.012 0.381
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.24980
E6 (eV) : -16.5843
E8 (eV) : -12.6655
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 483163.83404483215.41032************ 0.00538 23.86209 -2.73354
Hartree503044.23404503119.59299************ 0.00216 14.78185 -0.82366
E(xc) -4067.26887 -4066.39785 -4075.06220 0.00002 0.07586 -0.00143
Local ************************************ -0.00752 -38.39898 3.54709
n-local 5135.21040 5117.23349 5210.27583 0.00041 -0.80937 -0.19062
augment 2633.87498 2651.22708 2614.00810 -0.00002 0.57713 0.00333
Kinetic 12334.69694 12424.77658 12455.22958 -0.00040 0.37905 -0.14280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.98682 -29.77960 -20.63486 -0.00000 0.00929 0.00029
-------------------------------------------------------------------------------------
Total -47.50358 0.99440 -27.33389 0.00004 0.47692 -0.34134
in kB -16.94691 0.35475 -9.75137 0.00002 0.17014 -0.12177
external pressure = -8.78 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.239E+01 -.114E+01 -.917E+03 -.271E+01 0.115E+01 0.921E+03 0.321E+00 0.757E-02 -.353E+01 0.118E-06 0.990E-08 -.940E-07
-.504E+00 0.206E+01 -.831E+03 0.531E+00 -.238E+01 0.828E+03 -.269E-01 0.338E+00 0.272E+01 0.479E-07 0.118E-06 -.699E-06
0.224E+00 -.170E+01 -.916E+03 -.257E+00 0.171E+01 0.919E+03 0.299E-01 -.426E-02 -.337E+01 -.257E-06 0.214E-06 0.301E-07
0.342E-01 0.258E+01 -.832E+03 -.339E-01 -.284E+01 0.829E+03 -.363E-03 0.258E+00 0.292E+01 -.510E-07 -.106E-06 -.894E-06
-.258E+01 -.109E+01 -.917E+03 0.293E+01 0.109E+01 0.920E+03 -.345E+00 0.462E-02 -.353E+01 0.148E-06 0.211E-06 -.312E-06
-----------------------------------------------------------------------------------------------
-.284E+01 0.105E+01 0.262E+01 -.893E-13 0.177E-12 0.131E-10 0.283E+01 -.105E+01 -.262E+01 -.177E-04 0.724E-05 0.797E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72197 1.52762 10.35470 -0.130521 0.004922 -0.367262
1.89000 0.00566 10.35515 -0.153848 -0.015345 -0.215491
4.72396 1.52230 13.50021 -0.121897 0.017054 -0.082564
1.90495 0.01446 13.48210 -0.157270 -0.039784 0.105610
10.38889 1.52789 10.36139 -0.154320 -0.003536 -0.168265
7.55831 0.00485 10.35416 -0.042447 -0.000834 -0.246456
10.38945 1.52650 13.51311 -0.101469 0.010869 -0.060147
7.54418 0.01718 13.48117 -0.105893 -0.067825 0.094978
4.72310 4.57304 10.35295 -0.100258 -0.022604 -0.360704
1.89062 3.05019 10.35339 -0.113175 0.007684 -0.193908
4.72368 4.58809 13.48437 -0.131143 -0.056800 0.019910
1.91006 3.04603 13.47087 -0.191132 0.020088 0.184864
10.38952 4.57259 10.36046 -0.136914 0.005525 -0.146166
7.55884 3.05056 10.35211 -0.062830 0.003171 -0.224335
10.39036 4.57633 13.50854 -0.112448 -0.028332 -0.024210
7.54013 3.04477 13.46923 -0.085947 0.032333 0.183163
4.72521 7.61753 10.34645 -0.062729 -0.015939 -0.319412
1.88866 6.09480 10.35707 -0.227683 0.010157 -0.251335
4.72366 7.62549 13.44136 -0.145977 -0.036898 0.308012
1.89821 6.08733 13.49730 -0.111946 0.028211 -0.004463
10.39064 7.61761 10.35791 -0.109869 -0.000192 -0.102963
7.55751 6.09552 10.35679 -0.018544 -0.011274 -0.273168
10.39271 7.61946 13.49604 -0.136067 -0.013347 0.070737
7.54960 6.08499 13.49721 -0.125635 0.055699 -0.017504
4.72439 10.66266 10.34966 -0.072637 0.034025 -0.342343
1.88745 9.14034 10.35788 -0.288652 -0.002646 -0.280546
4.72356 10.64499 13.46055 -0.141321 0.077058 0.180903
1.89424 9.14312 13.50655 -0.084897 -0.008425 -0.074172
10.39022 10.66274 10.35904 -0.119193 -0.001842 -0.119532
7.55695 9.14005 10.35833 -0.006841 0.008812 -0.287611
10.39166 10.65855 13.50163 -0.126272 0.030765 0.029146
7.55287 9.14405 13.50694 -0.133332 -0.020282 -0.081944
0.91156 1.52775 11.91857 0.246983 0.002859 0.173462
3.74909 0.00660 11.91208 0.247138 -0.005787 0.180612
6.57138 1.52680 11.90777 0.227916 0.001654 0.153210
9.41301 0.00527 11.92847 0.236358 0.021556 0.154604
0.91256 4.57258 11.92241 0.248537 0.000481 0.162066
3.75417 3.05001 11.91521 0.240007 -0.003345 0.192329
6.57607 4.57472 11.91133 0.221643 0.006002 0.159600
9.41366 3.05035 11.92858 0.238225 -0.009090 0.164660
0.91440 7.61738 11.92878 0.266339 0.005528 0.153140
3.74163 6.09283 11.90437 0.259162 0.034691 0.199011
6.58845 7.61812 11.91403 0.181904 0.008382 0.234129
9.41216 6.09518 11.92767 0.232973 -0.021524 0.145972
0.91372 10.66311 11.92651 0.255808 -0.008741 0.153159
3.73638 9.14157 11.89704 0.273786 -0.026096 0.233236
6.58293 10.66118 11.91390 0.204353 -0.015704 0.189613
9.41158 9.14018 11.92673 0.231305 0.009130 0.142344
2.84408 1.23534 18.16018 -0.015661 -0.022896 0.750085
0.94912 3.27312 20.82376 0.011203 -0.002601 -0.784188
6.61126 1.23542 18.15936 0.011814 -0.023347 0.754619
4.72735 3.27304 20.82490 0.000869 0.014033 -0.773074
10.39305 1.23881 18.15788 0.003533 -0.028506 0.741592
8.50573 3.27295 20.82385 -0.011979 -0.000649 -0.783024
2.83899 5.29909 18.16165 -0.011617 -0.026784 0.753772
0.94762 7.33274 20.82417 -0.015934 -0.002336 -0.782574
6.61568 5.29898 18.16187 0.012002 -0.026037 0.753403
4.72730 7.33288 20.82401 0.000753 0.015351 -0.773291
10.39370 5.29101 18.15345 -0.000329 -0.024806 0.740151
8.50726 7.33259 20.82423 0.015264 -0.000479 -0.784406
2.83398 9.35500 18.16311 -0.010156 -0.023423 0.753567
0.94841 11.39278 20.82402 -0.001398 0.016750 -0.783332
6.62002 9.35509 18.16439 0.014228 -0.023300 0.748474
4.72732 11.39261 20.82457 0.000724 -0.018279 -0.773551
10.39437 9.35890 18.15044 -0.004294 -0.027056 0.738526
8.50645 11.39309 20.82409 0.000827 0.012972 -0.783568
0.92929 3.31437 16.61865 -0.038399 0.016980 0.645108
2.83872 1.24283 22.18990 0.002873 0.002282 -0.001796
4.72811 3.29595 16.60840 -0.000451 -0.034655 0.647548
6.61605 1.24278 22.18985 -0.002789 0.002238 -0.001710
8.52541 3.31427 16.61978 0.037754 0.012758 0.642580
10.39372 1.24315 22.19019 0.000048 0.003082 0.003171
0.94700 7.37359 16.59864 -0.006789 0.017067 0.637230
2.83906 5.30307 22.18993 0.005550 0.003666 -0.000905
4.72741 7.35555 16.65668 -0.002608 -0.035649 0.643884
6.61579 5.30320 22.18988 -0.005357 0.003795 -0.000957
8.50852 7.37344 16.59428 0.009841 0.013645 0.638829
10.39364 5.30237 22.19017 -0.000055 0.001652 0.001872
0.93803 11.41625 16.60878 -0.022728 -0.037352 0.644101
2.83932 9.36273 22.18990 0.007800 0.002642 -0.000652
4.72781 11.45207 16.63153 -0.001408 0.056579 0.641658
6.61558 9.36265 22.18985 -0.007522 0.002531 -0.000751
8.51702 11.41646 16.60708 0.023889 -0.029628 0.643786
10.39358 9.36314 22.19013 -0.000124 0.004091 0.000494
2.83941 3.27646 19.46048 0.005248 0.006426 -0.155782
0.94966 1.24284 19.55602 -0.002102 0.011489 -0.419197
6.61545 3.27651 19.46034 -0.004842 0.005052 -0.155412
4.72729 1.24397 19.55681 0.001901 0.009021 -0.430108
10.39363 3.27666 19.46333 -0.000029 0.019969 -0.161515
8.50533 1.24287 19.55666 0.000286 0.010954 -0.420207
2.83746 7.33651 19.46036 -0.006724 0.004631 -0.153243
0.95188 5.30373 19.55673 -0.001642 0.007988 -0.427020
6.61744 7.33654 19.46019 0.006720 0.003129 -0.151743
4.72747 5.30174 19.55640 -0.000841 0.014438 -0.417712
10.39362 7.33701 19.46356 0.000160 0.019866 -0.164053
8.50291 5.30368 19.55661 0.002536 0.008850 -0.426228
2.83848 11.39655 19.46036 0.000548 0.017927 -0.154687
0.95371 9.36261 19.55686 -0.004683 0.011860 -0.432917
6.61640 11.39643 19.46019 -0.000265 0.020790 -0.154125
4.72764 9.36377 19.55604 -0.003020 0.009055 -0.403272
10.39364 11.39608 19.46343 -0.000061 -0.007581 -0.163118
8.50089 9.36264 19.55611 0.008101 0.011342 -0.430301
-----------------------------------------------------------------------------------
total drift: -0.001675 -0.000094 -0.001965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -664.0971935011 eV
energy without entropy= -664.0971935011 energy(sigma->0) = -664.09719350
d Force = 0.1136161E+01[ 0.748E+00, 0.152E+01] d Energy = 0.1138485E+01-0.232E-02
d Force =-0.8196824E+03[-0.824E+03,-0.815E+03] d Ewald =-0.8198794E+03 0.197E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.138485 1 .order -1.136161 -1.524433 -0.747888
(g-gl).g = 0.198E+01 g.g = 0.189E+01 gl.gl = 0.238E+01
g(Force) = 0.189E+01 g(Stress)= 0.000E+00 ortho =-0.804E-01
gamma = 0.82936
trial = 0.83392
opt step = 1.63706 (harmonic = 1.63706) maximal distance =0.21336637
next E = -664.455013 (d E = -1.49630)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.1176765E+01 (-0.2802451E+02)
number of electron 920.0000002 magnetization
augmentation part 141.1343941 magnetization
free energy = -0.633670624874E+03 energy without entropy= -0.633670624874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6713
total energy-change (2. order) :-0.1215839E+01 (-0.1435030E+01)
number of electron 920.0000002 magnetization
augmentation part 141.2418951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
0.9972
free energy = -0.634886463951E+03 energy without entropy= -0.634886463951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7676
total energy-change (2. order) :-0.3661282E+00 (-0.3773143E+00)
number of electron 920.0000002 magnetization
augmentation part 141.1935077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
0.6546 0.6546
free energy = -0.635252592177E+03 energy without entropy= -0.635252592177E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7100
total energy-change (2. order) : 0.6893687E-02 (-0.2659534E-01)
number of electron 920.0000002 magnetization
augmentation part 141.1719903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
0.7470 0.7922 0.7922
free energy = -0.635245698491E+03 energy without entropy= -0.635245698491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7287
total energy-change (2. order) : 0.2649949E-01 (-0.5853476E-02)
number of electron 920.0000002 magnetization
augmentation part 141.1700040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
1.4513 1.4513 0.7832 0.7832
free energy = -0.635219198997E+03 energy without entropy= -0.635219198997E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6379
total energy-change (2. order) : 0.1855780E-01 (-0.2116729E-01)
number of electron 920.0000002 magnetization
augmentation part 141.1685503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
1.5753 1.5753 0.8126 0.8056 0.8056
free energy = -0.635200641201E+03 energy without entropy= -0.635200641201E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7512
total energy-change (2. order) :-0.4476237E-02 (-0.3083152E-02)
number of electron 920.0000002 magnetization
augmentation part 141.1685922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.1378 1.2740 1.2740 1.2489 0.8287 0.8287
free energy = -0.635205117438E+03 energy without entropy= -0.635205117438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5991
total energy-change (2. order) : 0.6422188E-02 (-0.1460190E-02)
number of electron 920.0000002 magnetization
augmentation part 141.1661285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.5704 1.4041 1.4041 0.9730 0.8497 0.8497 0.7185
free energy = -0.635198695250E+03 energy without entropy= -0.635198695250E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6738
total energy-change (2. order) : 0.1711916E-04 (-0.9550064E-03)
number of electron 920.0000002 magnetization
augmentation part 141.1653687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.5109 1.3901 1.3901 0.7895 0.7895 0.9897 0.8378 0.6162
free energy = -0.635198678131E+03 energy without entropy= -0.635198678131E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6932
total energy-change (2. order) : 0.7435249E-04 (-0.5793590E-04)
number of electron 920.0000002 magnetization
augmentation part 141.1656666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.4126 1.5303 1.5303 1.2081 1.2081 1.0779 0.8316 0.8316 0.5980
free energy = -0.635198603778E+03 energy without entropy= -0.635198603778E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) :-0.2192166E-04 (-0.5147431E-04)
number of electron 920.0000002 magnetization
augmentation part 141.1659161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.5787 1.3909 1.3909 1.5159 1.5159 1.0890 0.9159 0.9159 0.8130 0.5948
free energy = -0.635198625700E+03 energy without entropy= -0.635198625700E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6442
total energy-change (2. order) : 0.1967576E-04 (-0.1952252E-04)
number of electron 920.0000002 magnetization
augmentation part 141.1661453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
2.7449 1.3952 1.3952 1.7175 1.0221 1.0221 1.2333 1.1115 0.7639 0.7639
0.5976
free energy = -0.635198606024E+03 energy without entropy= -0.635198606024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8140
total energy-change (2. order) :-0.1331534E-04 (-0.8065402E-05)
number of electron 920.0000002 magnetization
augmentation part 141.1663615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
2.9035 1.9905 1.4148 1.4148 1.2426 1.2426 1.0340 1.0340 0.8094 0.8094
0.7261 0.5957
free energy = -0.635198619340E+03 energy without entropy= -0.635198619340E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5777
total energy-change (2. order) : 0.3537731E-05 (-0.2298552E-05)
number of electron 920.0000002 magnetization
augmentation part 141.1663956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
2.7298 2.7298 1.4927 1.4927 1.3472 1.3472 0.9885 0.9885 0.9200 0.9200
0.7604 0.7604 0.5959
free energy = -0.635198615802E+03 energy without entropy= -0.635198615802E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.4797796E-05 (-0.1310289E-05)
number of electron 920.0000002 magnetization
augmentation part 141.1665222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
2.8834 2.8834 1.7241 1.7241 1.3245 1.3245 1.0851 1.0851 0.9301 0.9301
0.7625 0.7625 0.5925 0.6297
free energy = -0.635198620600E+03 energy without entropy= -0.635198620600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7380
total energy-change (2. order) :-0.4856804E-05 (-0.1685537E-06)
number of electron 920.0000002 magnetization
augmentation part 141.1664957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
4.1027 2.7692 1.7770 1.7770 1.3634 1.3634 1.3034 1.3034 0.9251 0.9251
0.8479 0.7814 0.7814 0.5976 0.6332
free energy = -0.635198625456E+03 energy without entropy= -0.635198625456E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6489
total energy-change (2. order) :-0.7228708E-05 (-0.3739004E-06)
number of electron 920.0000002 magnetization
augmentation part 141.1665015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
3.8498 2.5784 2.3290 1.3622 1.3622 1.4984 1.4984 0.9639 0.9639 1.0147
1.0147 0.8256 0.8256 0.7836 0.5943 0.6156
free energy = -0.635198632685E+03 energy without entropy= -0.635198632685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
--------------------------------------------
eigenvalue-minimisations : 7037
total energy-change (2. order) :-0.1921930E-05 (-0.7029111E-07)
number of electron 920.0000002 magnetization
augmentation part 141.1665025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
4.1496 2.4528 2.3838 1.6219 1.6219 1.3605 1.3605 1.1119 1.1119 0.9059
0.9059 0.9522 0.9522 0.7506 0.5943 0.6208 0.6208
free energy = -0.635198634607E+03 energy without entropy= -0.635198634607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5523
total energy-change (2. order) :-0.2506757E-05 (-0.1305897E-07)
number of electron 920.0000002 magnetization
augmentation part 141.1664833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
4.3620 2.7838 2.2733 1.7430 1.7430 1.3605 1.3605 1.2195 1.2195 0.8876
0.8876 0.9668 0.9668 0.7758 0.7758 0.7602 0.5933 0.6193
free energy = -0.635198637114E+03 energy without entropy= -0.635198637114E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) :-0.2333749E-05 (-0.9053370E-08)
number of electron 920.0000002 magnetization
augmentation part 141.1664844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
4.4188 2.8921 2.3174 1.8719 1.8719 1.3638 1.3638 1.2852 1.2852 1.0902
0.9140 0.9140 0.9532 0.9532 0.8660 0.7614 0.6939 0.5931 0.6163
free energy = -0.635198639448E+03 energy without entropy= -0.635198639448E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4530
total energy-change (2. order) :-0.1769818E-05 (-0.5931044E-08)
number of electron 920.0000002 magnetization
augmentation part 141.1664805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
4.4858 3.0933 2.3255 1.9173 1.7206 1.7206 1.3626 1.3626 1.2362 1.2362
0.8976 0.8976 1.0756 0.9728 0.9728 0.7471 0.7471 0.7397 0.5935 0.6177
free energy = -0.635198641217E+03 energy without entropy= -0.635198641217E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.1449036E-05 (-0.8846961E-08)
number of electron 920.0000002 magnetization
augmentation part 141.1664779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
4.0429 4.0429 2.3913 2.3913 1.7457 1.7457 1.3632 1.3632 1.2758 1.2758
1.1294 0.8919 0.8919 0.9403 0.9403 0.8617 0.7662 0.7662 0.5927 0.6383
0.6153
free energy = -0.635198642666E+03 energy without entropy= -0.635198642666E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.4487956E-06 (-0.1341889E-08)
number of electron 920.0000002 magnetization
augmentation part 141.1664814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
4.7490 4.7490 2.6998 2.6998 2.1426 1.6794 1.6794 1.3631 1.3631 1.2276
1.2276 0.8950 0.8950 1.0559 0.9600 0.9600 0.7624 0.7624 0.7708 0.6205
0.5926 0.5992
free energy = -0.635198643115E+03 energy without entropy= -0.635198643115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4229
total energy-change (2. order) :-0.3254827E-06 (-0.3954058E-08)
number of electron 920.0000002 magnetization
augmentation part 141.1664823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
7.3032 4.3423 2.8048 2.4472 1.9061 1.7162 1.7162 1.3635 1.3635 1.2582
1.2582 1.1865 0.8867 0.8867 0.9440 0.9440 0.9466 0.7832 0.7832 0.7351
0.6188 0.5935 0.5974
free energy = -0.635198643441E+03 energy without entropy= -0.635198643441E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2851
total energy-change (2. order) :-0.6795744E-07 (-0.4970073E-09)
number of electron 920.0000002 magnetization
augmentation part 141.1664817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
7.8293 4.3172 2.9802 2.3590 1.9245 1.9245 1.3637 1.3637 1.5895 1.5895
1.2320 1.2320 0.8863 0.8863 1.0000 0.9528 0.9528 0.8154 0.7676 0.7248
0.7248 0.6202 0.5957 0.5893
free energy = -0.635198643509E+03 energy without entropy= -0.635198643509E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2365
total energy-change (2. order) :-0.2251181E-07 (-0.2577649E-09)
number of electron 920.0000002 magnetization
augmentation part 141.1664824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
8.3515 4.2550 3.0084 2.4301 2.0934 2.0934 1.6849 1.6849 1.3637 1.3637
1.2504 1.2504 1.0208 1.0208 0.8945 0.8945 0.9353 0.7783 0.7783 0.8232
0.8232 0.6706 0.6185 0.5932 0.5906
free energy = -0.635198643531E+03 energy without entropy= -0.635198643531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1590524E-07 (-0.2908488E-09)
number of electron 920.0000002 magnetization
augmentation part 141.1664823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
8.7953 4.1750 3.3216 2.5183 2.5183 1.8875 1.8875 1.3638 1.3638 1.4562
1.4562 1.1976 1.1976 1.0749 0.8905 0.8905 0.9269 0.9269 0.9255 0.7869
0.7869 0.6909 0.6909 0.6176 0.5946 0.5872
free energy = -0.635198643547E+03 energy without entropy= -0.635198643547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2105
total energy-change (2. order) :-0.4321919E-08 (-0.3255656E-09)
number of electron 920.0000002 magnetization
augmentation part 141.1664823 magnetization
free energy = -0.635198643551E+03 energy without entropy= -0.635198643551E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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21 -92.0202 22 -92.0399 23 -92.0189 24 -92.0181 25 -92.0245
26 -92.0515 27 -91.9957 28 -92.0246 29 -92.0279 30 -92.0488
31 -92.0225 32 -92.0206 33 -72.5689 34 -72.5482 35 -72.5522
36 -72.5734 37 -72.5685 38 -72.5459 39 -72.5532 40 -72.5739
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51-112.4283 52-112.3327 53-112.4166 54-112.3277 55-112.4266
56-112.3230 57-112.4255 58-112.3423 59-112.4191 60-112.3226
61-112.4248 62-112.3262 63-112.4206 64-112.3374 65-112.4255
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96 -76.1956 97 -76.2147 98 -76.2072 99 -76.2144 100 -76.1995
101 -76.2002 102 -76.2040
E-fermi : -0.0889 XC(G=0): -4.8285 alpha+bet : -5.1078
Fermi energy: -0.0888522394
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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47.429 54.474 -0.000 0.055 -0.001 -0.000 0.075 -0.002
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total augmentation occupancy for first ion, spin component: 1
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0.105 -0.080 -0.001 0.039 -1.127 0.001 -0.016 0.391
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.24938
E6 (eV) : -16.5848
E8 (eV) : -12.6645
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 483860.44713484312.25568************ 0.02251 18.33870 -11.51366
Hartree503786.86676504036.98198************ 0.00796 11.44573 -3.26374
E(xc) -4068.12331 -4066.68349 -4076.08612 0.00005 0.07092 -0.00063
Local ************************************ -0.02984 -29.40605 14.79335
n-local 5131.74927 5123.84678 5212.43211 0.00114 -1.14949 -0.98849
augment 2633.93077 2652.21193 2613.19756 0.00003 0.66415 0.07026
Kinetic 12343.35712 12417.99509 12463.60171 -0.00109 0.61690 -0.79297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.95178 -29.77731 -20.57298 -0.00001 0.00841 0.00045
-------------------------------------------------------------------------------------
Total -47.59132 6.43045 -23.04860 0.00075 0.58927 -1.69542
in kB -16.97821 2.29407 -8.22259 0.00027 0.21022 -0.60484
external pressure = -7.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.878E+01 0.435E-01 0.191E+04 0.857E+01 -.291E-01 -.191E+04 0.390E+00 -.385E-02 0.374E+01 0.417E-06 -.284E-06 0.873E-05
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-----------------------------------------------------------------------------------------------
-.824E+01 0.957E+00 0.969E+01 -.719E-13 0.235E-13 0.186E-10 0.824E+01 -.957E+00 -.969E+01 0.919E-04 0.490E-06 0.416E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71199 1.52755 10.35590 0.185065 0.010538 -0.750413
1.88124 0.00581 10.35744 0.096166 -0.035863 -0.464072
4.71672 1.52105 13.50156 0.087639 0.025948 -0.267288
1.89996 0.01582 13.48530 0.054854 -0.043787 -0.108992
10.37928 1.52792 10.36874 0.126837 -0.007799 -0.498458
7.55122 0.00433 10.35493 0.275847 0.015926 -0.493448
10.38152 1.52627 13.51649 0.143423 0.017719 -0.174006
7.53262 0.01924 13.48286 0.147822 -0.097493 -0.092878
4.71429 4.57299 10.35288 0.211627 -0.042011 -0.705195
1.88263 3.05016 10.35436 0.151424 0.016435 -0.392245
4.71589 4.59104 13.48596 0.080268 -0.075029 -0.209608
1.90513 3.04548 13.47523 0.024804 0.021061 -0.083593
10.38052 4.57254 10.36701 0.143100 0.012351 -0.432596
7.55217 3.05085 10.35115 0.219433 -0.002313 -0.400810
10.38233 4.57699 13.51167 0.133890 -0.046243 -0.134775
7.52808 3.04391 13.47135 0.164460 0.043684 -0.036089
4.71858 7.61726 10.34132 0.212112 -0.023906 -0.495707
1.87842 6.09456 10.36071 -0.007310 0.028799 -0.564274
4.71483 7.62630 13.44825 0.062237 -0.033603 -0.161806
1.89293 6.08590 13.49965 0.100030 0.034009 -0.167938
10.38275 7.61758 10.36227 0.160006 0.000419 -0.289233
7.54976 6.09581 10.35981 0.348727 -0.037021 -0.614359
10.38465 7.61976 13.49838 0.109297 -0.020597 -0.031140
7.53911 6.08291 13.49923 0.124901 0.088144 -0.186246
4.71693 10.66305 10.34706 0.223067 0.056395 -0.603970
1.87595 9.14046 10.36197 -0.095806 -0.009597 -0.630721
4.71512 10.64246 13.46426 0.069794 0.083551 -0.160106
1.88872 9.14375 13.50865 0.129037 -0.011124 -0.215891
10.38190 10.66281 10.36438 0.156199 -0.005019 -0.347534
7.54872 9.13999 10.36269 0.389483 0.023279 -0.684938
10.38357 10.65783 13.50433 0.120339 0.049105 -0.075943
7.54326 9.14493 13.50957 0.111082 -0.034487 -0.248854
0.92343 1.52651 11.90567 -0.120207 0.048295 0.695247
3.76734 0.00982 11.89512 -0.296202 -0.115221 0.796551
6.58122 1.52514 11.89248 -0.143382 0.051542 0.644808
9.43227 0.00707 11.92236 -0.367062 -0.024193 0.517704
0.92650 4.57517 11.91197 -0.178876 -0.093235 0.623779
3.77800 3.04903 11.90017 -0.445611 0.027161 0.781986
6.59069 4.57818 11.89635 -0.275181 -0.092523 0.681506
9.43461 3.04959 11.92171 -0.410898 0.010797 0.565505
0.93256 7.61804 11.92312 -0.266517 -0.016481 0.500626
3.75190 6.08800 11.88316 -0.075962 0.212791 0.905458
6.61643 7.61902 11.89681 -0.671367 -0.013687 0.929833
9.42914 6.09329 11.92222 -0.306738 0.024704 0.468878
0.93022 10.66108 11.91902 -0.239146 0.061838 0.542431
3.74124 9.14422 11.87202 0.088413 -0.126659 1.032039
6.60485 10.65848 11.89819 -0.486242 0.055038 0.790283
9.42707 9.14103 11.92146 -0.265036 -0.011335 0.445667
2.84533 1.23249 18.14412 -0.029818 -0.005767 0.926663
0.94917 3.27317 20.80214 0.012260 -0.002754 -0.756963
6.61006 1.23259 18.14316 0.025289 -0.006781 0.933045
4.72736 3.27344 20.80401 0.000920 0.017115 -0.746617
10.39296 1.23698 18.14081 0.004372 -0.025989 0.927450
8.50567 3.27300 20.80230 -0.013085 -0.000546 -0.755907
2.83884 5.29741 18.14611 -0.016654 -0.024876 0.929015
0.94659 7.33274 20.80284 -0.016942 -0.003151 -0.757660
6.61580 5.29728 18.14642 0.017947 -0.023036 0.927472
4.72730 7.33332 20.80282 0.000386 0.017905 -0.743329
10.39370 5.28682 18.13500 -0.001001 0.003500 0.932583
8.50830 7.33260 20.80287 0.016655 -0.001014 -0.759654
2.83244 9.35213 18.14798 -0.009745 -0.008502 0.926935
0.94796 11.39326 20.80250 -0.001431 0.019680 -0.756536
6.62140 9.35225 18.14960 0.016520 -0.008917 0.917401
4.72733 11.39227 20.80353 0.000588 -0.022218 -0.744736
10.39449 9.35719 18.13104 -0.006866 -0.025333 0.934940
8.50690 11.39356 20.80259 0.000979 0.015338 -0.756873
0.92207 3.31707 16.71203 -0.005360 -0.000133 0.284325
2.83883 1.24291 22.19212 0.003323 0.002874 -0.067060
4.72824 3.29188 16.69892 -0.001076 -0.026981 0.300546
6.61594 1.24284 22.19206 -0.003150 0.002909 -0.066784
8.53249 3.31687 16.71362 0.004603 -0.004997 0.275867
10.39373 1.24334 22.19261 -0.000029 0.003197 -0.061671
0.94581 7.37608 16.68591 0.001288 0.002341 0.306283
2.83933 5.30331 22.19218 0.006366 0.003894 -0.065993
4.72725 7.35145 16.76136 -0.001881 -0.029919 0.225393
6.61554 5.30347 22.19211 -0.006216 0.003855 -0.065987
8.50989 7.37582 16.68021 0.001058 -0.001066 0.316008
10.39363 5.30233 22.19256 -0.000004 0.002693 -0.063118
0.93378 11.41231 16.69921 -0.001991 -0.031092 0.298954
2.83971 9.36282 22.19215 0.008946 0.003409 -0.065707
4.72781 11.46113 16.72885 -0.001357 0.013121 0.255848
6.61523 9.36273 22.19208 -0.008792 0.003380 -0.065849
8.52128 11.41273 16.69706 0.002887 -0.022406 0.299814
10.39354 9.36339 22.19247 0.000026 0.004611 -0.064562
2.83982 3.27774 19.42792 0.004212 -0.000233 0.009634
0.94961 1.24313 19.54461 -0.006518 0.014184 -0.419081
6.61506 3.27776 19.42773 -0.003827 -0.001523 0.010766
4.72732 1.24448 19.54551 0.001765 0.013114 -0.436801
10.39361 3.27831 19.43146 0.000044 0.015152 0.004290
8.50538 1.24316 19.54544 0.004784 0.013417 -0.422205
2.83716 7.33783 19.42775 -0.015390 -0.002899 0.017592
0.95240 5.30424 19.54539 -0.002911 0.010959 -0.430561
6.61776 7.33782 19.42757 0.015574 -0.004383 0.019145
4.72747 5.30193 19.54516 -0.001017 0.014839 -0.418228
10.39360 7.33882 19.43180 0.000113 0.015714 -0.006533
8.50242 5.30419 19.54525 0.003818 0.012172 -0.429437
2.83857 11.39828 19.42776 -0.003347 0.011817 0.012529
0.95461 9.36284 19.54551 -0.004486 0.015505 -0.440619
6.61634 11.39822 19.42755 0.003752 0.014581 0.013544
4.72762 9.36421 19.54497 -0.003091 0.014286 -0.398619
10.39362 11.39705 19.43163 -0.000158 -0.016134 -0.002157
8.50005 9.36287 19.54457 0.007832 0.014783 -0.435967
-----------------------------------------------------------------------------------
total drift: -0.001423 -0.000117 0.000058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -664.4480229810 eV
energy without entropy= -664.4480229810 energy(sigma->0) = -664.44802298
d Force = 0.3489126E+00[-0.225E-01, 0.720E+00] d Energy = 0.3508295E+00-0.192E-02
d Force =-0.7967134E+03[-0.800E+03,-0.794E+03] d Ewald =-0.7969030E+03 0.190E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5888
total energy-change (2. order) : 0.1975280E+01 (-0.5184046E+02)
number of electron 920.0000004 magnetization
augmentation part 140.8700158 magnetization
free energy = -0.633223363917E+03 energy without entropy= -0.633223363917E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6806
total energy-change (2. order) :-0.1985808E+01 (-0.2326099E+01)
number of electron 920.0000004 magnetization
augmentation part 141.4781590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9316
0.9316
free energy = -0.635209172087E+03 energy without entropy= -0.635209172087E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7836
total energy-change (2. order) :-0.6883665E+00 (-0.7400792E+00)
number of electron 920.0000004 magnetization
augmentation part 141.2586903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8197
0.8197 0.8197
free energy = -0.635897538631E+03 energy without entropy= -0.635897538631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6771
total energy-change (2. order) : 0.2274133E-01 (-0.4035860E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2248535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
0.7474 1.1965 1.1965
free energy = -0.635874797305E+03 energy without entropy= -0.635874797305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6436
total energy-change (2. order) : 0.3523720E-01 (-0.2131821E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2160165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
1.5397 1.5397 0.8781 0.8781
free energy = -0.635839560108E+03 energy without entropy= -0.635839560108E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6809
total energy-change (2. order) :-0.8210915E-02 (-0.1516474E-01)
number of electron 920.0000004 magnetization
augmentation part 141.1983154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.5725 1.5725 1.1920 1.1920 0.8280
free energy = -0.635847771023E+03 energy without entropy= -0.635847771023E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6618
total energy-change (2. order) : 0.6178545E-02 (-0.1892823E-02)
number of electron 920.0000004 magnetization
augmentation part 141.1936523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
2.5946 1.4644 1.4644 0.9563 0.9563 0.8400
free energy = -0.635841592478E+03 energy without entropy= -0.635841592478E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6075
total energy-change (2. order) :-0.2619120E-03 (-0.2611683E-02)
number of electron 920.0000004 magnetization
augmentation part 141.1897115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.5473 1.4220 1.4220 0.9618 0.9618 0.9249 0.7960
free energy = -0.635841854390E+03 energy without entropy= -0.635841854390E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6972
total energy-change (2. order) : 0.6119603E-03 (-0.2608198E-03)
number of electron 920.0000004 magnetization
augmentation part 141.1903503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
2.4585 1.5880 1.5880 1.2865 1.2865 0.9456 0.8211 0.7381
free energy = -0.635841242430E+03 energy without entropy= -0.635841242430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6529
total energy-change (2. order) :-0.2489213E-03 (-0.2248832E-03)
number of electron 920.0000004 magnetization
augmentation part 141.1914329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.7250 2.3465 1.3554 1.3554 0.9967 0.9967 0.9630 0.9630 0.6638
free energy = -0.635841491351E+03 energy without entropy= -0.635841491351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6570
total energy-change (2. order) :-0.8758361E-04 (-0.4380117E-04)
number of electron 920.0000004 magnetization
augmentation part 141.1917065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
2.9748 2.3181 1.3874 1.3874 1.1364 1.1364 0.9612 0.9612 0.7854 0.6482
free energy = -0.635841578935E+03 energy without entropy= -0.635841578935E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8126
total energy-change (2. order) :-0.7811730E-04 (-0.1547881E-04)
number of electron 920.0000004 magnetization
augmentation part 141.1917533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
2.8939 2.5354 1.4545 1.4545 1.3282 1.3282 0.9298 0.9298 0.8123 0.7084
0.6023
free energy = -0.635841657052E+03 energy without entropy= -0.635841657052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6850
total energy-change (2. order) :-0.6631254E-04 (-0.2628882E-05)
number of electron 920.0000004 magnetization
augmentation part 141.1918717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
3.0781 2.6014 1.5286 1.5286 1.3185 1.3185 0.8866 0.8866 0.9100 0.9100
0.7866 0.6081
free energy = -0.635841723365E+03 energy without entropy= -0.635841723365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7249
total energy-change (2. order) :-0.5199447E-04 (-0.1226226E-05)
number of electron 920.0000004 magnetization
augmentation part 141.1919132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
3.3610 2.5553 1.5957 1.5957 1.3073 1.3073 1.1975 1.1975 0.9073 0.9073
0.8305 0.6565 0.5841
free energy = -0.635841775359E+03 energy without entropy= -0.635841775359E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7379
total energy-change (2. order) :-0.5660097E-04 (-0.1041830E-05)
number of electron 920.0000004 magnetization
augmentation part 141.1919049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
3.6158 2.3118 2.3118 1.4279 1.4279 1.3136 1.3136 1.0289 1.0289 0.9121
0.9121 0.7488 0.6236 0.5832
free energy = -0.635841831960E+03 energy without entropy= -0.635841831960E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6804
total energy-change (2. order) :-0.4414096E-04 (-0.3881035E-06)
number of electron 920.0000004 magnetization
augmentation part 141.1918758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
3.9849 2.5067 2.5067 1.5751 1.5751 1.2730 1.2730 1.0880 1.0880 0.8749
0.8749 0.8581 0.8581 0.6305 0.5611
free energy = -0.635841876101E+03 energy without entropy= -0.635841876101E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5874
total energy-change (2. order) :-0.3381113E-04 (-0.1398225E-06)
number of electron 920.0000004 magnetization
augmentation part 141.1918591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
4.6228 2.7823 2.4178 1.7054 1.7054 1.3172 1.3172 1.3020 1.3020 0.9261
0.9261 0.9031 0.9031 0.8031 0.6294 0.5616
free energy = -0.635841909912E+03 energy without entropy= -0.635841909912E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6708
total energy-change (2. order) :-0.3272628E-04 (-0.3020075E-06)
number of electron 920.0000004 magnetization
augmentation part 141.1918374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
5.3370 3.0054 2.1690 2.1690 1.5172 1.5172 1.3050 1.3050 1.1196 1.1196
0.8674 0.8674 0.8919 0.8919 0.7103 0.6315 0.5630
free energy = -0.635841942639E+03 energy without entropy= -0.635841942639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5903
total energy-change (2. order) :-0.8078205E-05 (-0.3827446E-07)
number of electron 920.0000004 magnetization
augmentation part 141.1918519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
5.7721 2.8533 2.2229 1.9265 1.7318 1.7318 1.3025 1.3025 1.3737 1.3737
0.9139 0.9139 0.9234 0.9234 0.7802 0.5621 0.6257 0.6481
free energy = -0.635841950717E+03 energy without entropy= -0.635841950717E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5133
total energy-change (2. order) :-0.5930735E-05 (-0.2188277E-07)
number of electron 920.0000004 magnetization
augmentation part 141.1918478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
6.3483 3.2038 2.8981 1.7752 1.7752 1.6077 1.6077 1.3098 1.3098 1.1818
1.1818 0.9365 0.9365 0.8897 0.8897 0.7879 0.5622 0.6348 0.6252
free energy = -0.635841956647E+03 energy without entropy= -0.635841956647E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5018
total energy-change (2. order) :-0.2847475E-05 (-0.1276919E-07)
number of electron 920.0000004 magnetization
augmentation part 141.1918490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
7.0966 3.0465 3.0465 2.1550 1.7105 1.7105 1.3063 1.3063 1.3433 1.3433
1.2730 0.9404 0.9404 0.9145 0.9145 0.7944 0.7603 0.5617 0.6302 0.6121
free energy = -0.635841959495E+03 energy without entropy= -0.635841959495E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3451
total energy-change (2. order) :-0.9188807E-06 (-0.1382993E-08)
number of electron 920.0000004 magnetization
augmentation part 141.1918458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6719
7.6952 3.2955 3.2955 2.5224 1.7625 1.7625 1.3047 1.3047 1.4450 1.4450
1.1021 1.1021 0.9899 0.9899 0.8719 0.8719 0.8216 0.7367 0.6304 0.5613
0.5983
free energy = -0.635841960414E+03 energy without entropy= -0.635841960414E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3595
total energy-change (2. order) :-0.1298511E-05 (-0.1555124E-08)
number of electron 920.0000004 magnetization
augmentation part 141.1918482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
7.8950 4.1334 3.0069 2.5174 1.7090 1.7090 1.3098 1.3098 1.6971 1.3074
1.3074 1.3371 0.9801 0.9801 0.9082 0.9082 0.8975 0.7762 0.6686 0.6295
0.5616 0.5905
free energy = -0.635841961712E+03 energy without entropy= -0.635841961712E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 24) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 53
--------------------------------------------
eigenvalue-minimisations : 3565
total energy-change (2. order) :-0.6539485E-06 (-0.1308256E-08)
number of electron 920.0000004 magnetization
augmentation part 141.1918442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
7.9802 4.3335 3.1087 2.8016 2.0671 1.7783 1.7783 1.3099 1.3099 1.3938
1.3938 1.0822 1.0822 0.9679 0.9679 0.9181 0.9181 0.7994 0.7994 0.6791
0.6288 0.5614 0.5878
free energy = -0.635841962366E+03 energy without entropy= -0.635841962366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 25) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 49
--------------------------------------------
eigenvalue-minimisations : 2682
total energy-change (2. order) :-0.5090842E-06 (-0.7740396E-09)
number of electron 920.0000004 magnetization
augmentation part 141.1918442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
8.1224 5.3028 3.0730 3.0730 2.0542 1.8279 1.8279 1.3095 1.3095 1.5219
1.5219 1.1923 1.1923 0.9430 0.9430 0.9265 0.9265 0.9164 0.8237 0.7385
0.6333 0.6410 0.5615 0.5885
free energy = -0.635841962875E+03 energy without entropy= -0.635841962875E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2738
total energy-change (2. order) :-0.2377201E-06 (-0.5991687E-09)
number of electron 920.0000004 magnetization
augmentation part 141.1918439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7564
8.2312 5.6353 3.0818 3.0818 2.1703 1.7585 1.7585 1.3097 1.3097 1.6330
1.6330 1.3291 1.3291 0.9758 0.9758 1.0013 1.0013 0.8614 0.8614 0.8101
0.7344 0.6303 0.6506 0.5615 0.5852
free energy = -0.635841963113E+03 energy without entropy= -0.635841963113E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) :-0.6560003E-07 (-0.4814066E-09)
number of electron 920.0000004 magnetization
augmentation part 141.1918446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
8.3202 6.4821 3.3437 3.3437 2.3630 2.3630 1.8007 1.8007 1.3093 1.3093
1.5018 1.5018 1.2291 1.2291 0.9722 0.9722 0.8879 0.8879 0.9157 0.8605
0.7693 0.6880 0.5615 0.6296 0.6356 0.5862
free energy = -0.635841963179E+03 energy without entropy= -0.635841963179E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2365
total energy-change (2. order) :-0.6536720E-07 (-0.4881667E-09)
number of electron 920.0000004 magnetization
augmentation part 141.1918446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
8.5177 7.0206 3.7743 3.2592 2.5165 2.5165 1.7509 1.7509 1.6100 1.6100
1.3096 1.3096 1.2520 1.2520 0.9753 0.9753 0.9275 0.9275 0.8575 0.8575
0.8494 0.7580 0.6816 0.5615 0.6315 0.6263 0.5851
free energy = -0.635841963244E+03 energy without entropy= -0.635841963244E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1152512E-07 (-0.3778429E-09)
number of electron 920.0000004 magnetization
augmentation part 141.1918451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8295
8.6150 6.9825 4.1361 3.1523 2.7440 2.3122 1.7894 1.7894 1.6605 1.6605
1.3096 1.3096 1.2860 1.2860 1.0322 1.0322 0.9697 0.9697 0.8633 0.8633
0.7966 0.7962 0.7962 0.6691 0.5615 0.6308 0.6255 0.5855
free energy = -0.635841963256E+03 energy without entropy= -0.635841963256E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.3507012E-08 (-0.3387060E-09)
number of electron 920.0000004 magnetization
augmentation part 141.1918451 magnetization
free energy = -0.635841963259E+03 energy without entropy= -0.635841963259E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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101 -76.3347 102 -76.3492
E-fermi : -0.1793 XC(G=0): -4.8214 alpha+bet : -5.1078
Fermi energy: -0.1793313939
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.25627
E6 (eV) : -16.5883
E8 (eV) : -12.6680
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 486513.05947486946.01224************ 0.00584 10.41685 10.89120
Hartree506294.54638506534.68436************ 0.00074 7.22957 2.70413
E(xc) -4069.22720 -4067.85863 -4077.80856 0.00003 0.06285 0.00054
Local ************************************ -0.00652 -17.22535 -13.69071
n-local 5137.08605 5127.62394 5209.42354 0.00068 -1.53572 1.03672
augment 2634.16164 2652.17754 2612.08578 0.00010 0.73215 -0.07397
Kinetic 12346.03134 12420.94302 12476.42784 -0.00070 0.82285 0.88717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.95747 -29.77699 -20.41163 -0.00001 0.00804 -0.00083
-------------------------------------------------------------------------------------
Total -42.14689 11.09328 -15.87106 0.00017 0.51124 1.75425
in kB -15.03591 3.95753 -5.66200 0.00006 0.18239 0.62583
external pressure = -5.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.822E+01 0.706E+00 -.392E+01 0.141E-12 -.917E-12 0.000E+00 0.822E+01 -.706E+00 0.392E+01 0.818E-07 0.416E-05 -.128E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71232 1.52799 10.32092 0.090370 0.001638 0.252442
1.87835 0.00421 10.33713 0.101930 0.000509 0.252186
4.71471 1.52124 13.48990 0.187962 0.025591 0.225198
1.89831 0.01487 13.48281 0.127010 -0.045603 0.303380
10.37714 1.52756 10.35112 0.123556 0.009472 0.186044
7.55838 0.00464 10.33191 0.099668 -0.014950 0.284149
10.38161 1.52691 13.51104 0.192763 0.009265 0.209005
7.52980 0.01633 13.47986 0.208180 -0.054519 0.292708
4.71689 4.57093 10.31899 0.078354 0.012850 0.287791
1.88304 3.05093 10.33637 0.112155 -0.000916 0.279001
4.71307 4.58997 13.47727 0.177636 -0.069986 0.279020
1.90209 3.04602 13.47495 0.105207 0.020295 0.343483
10.37967 4.57309 10.35186 0.118827 -0.021461 0.198462
7.55698 3.05099 10.33109 0.102925 0.002753 0.285422
10.38186 4.57533 13.50789 0.182916 -0.025891 0.227752
7.52565 3.04526 13.47143 0.218897 0.026194 0.322480
4.72308 7.61588 10.31314 0.094766 0.014432 0.351045
1.86929 6.09574 10.33676 0.104767 0.003870 0.224448
4.71024 7.62539 13.44639 0.170366 -0.034817 0.425009
1.89320 6.08631 13.49361 0.163932 0.042681 0.250398
10.38366 7.61757 10.35213 0.115933 -0.007709 0.241405
7.55984 6.09428 10.33293 0.097068 0.032464 0.284911
10.38299 7.61903 13.49888 0.164309 -0.012666 0.272453
7.53611 6.08535 13.49203 0.195622 0.044338 0.254361
4.72123 10.66608 10.31585 0.080412 -0.029085 0.327152
1.86148 9.14011 10.33521 0.122391 -0.003480 0.215928
4.71124 10.64430 13.45976 0.170721 0.079001 0.357379
1.89018 9.14374 13.50009 0.192568 -0.017142 0.216800
10.38226 10.66262 10.35228 0.115750 0.019735 0.219928
7.56036 9.14105 10.33357 0.098379 -0.020049 0.282822
10.38241 10.65956 13.50300 0.171290 0.029303 0.252634
7.54034 9.14404 13.49988 0.189286 -0.015845 0.230534
0.92783 1.52777 11.92796 -0.219611 0.006111 -0.409418
3.76878 0.00704 11.91879 -0.298696 -0.033247 -0.590166
6.58277 1.52618 11.91032 -0.154977 0.013134 -0.458213
9.43117 0.00745 11.94196 -0.335782 -0.027109 -0.438400
0.92988 4.57292 11.93294 -0.252924 -0.020654 -0.436840
3.77705 3.04949 11.92480 -0.382802 0.019060 -0.621645
6.59002 4.57671 11.91621 -0.216502 -0.036444 -0.516329
9.43285 3.04947 11.94295 -0.372231 0.010319 -0.452814
0.93535 7.61782 11.94228 -0.355004 -0.013041 -0.495799
3.75706 6.09407 11.90841 -0.189225 0.007616 -0.556561
6.60821 7.61913 11.92665 -0.390908 -0.015478 -0.654638
9.42899 6.09286 11.94005 -0.290186 0.030631 -0.419448
0.93289 10.66231 11.93863 -0.307277 0.027456 -0.470473
3.74965 9.14041 11.90008 -0.132485 0.006866 -0.534446
6.60032 10.65881 11.92265 -0.313736 0.038643 -0.591488
9.42764 9.14121 11.93832 -0.263678 -0.014059 -0.403191
2.84497 1.22977 18.17482 -0.022016 0.018079 0.191461
0.94981 3.27308 20.74729 0.007566 -0.001843 -0.186608
6.61025 1.22983 18.17404 0.020054 0.017774 0.196641
4.72741 3.27460 20.75028 0.000778 0.011774 -0.184749
10.39309 1.23416 18.17068 0.002353 -0.011626 0.207243
8.50498 3.27301 20.74755 -0.008241 -0.000748 -0.186571
2.83790 5.29479 18.17736 -0.006086 -0.008844 0.189276
0.94489 7.33259 20.74820 -0.008066 -0.002101 -0.188844
6.61676 5.29472 18.17767 0.007714 -0.008204 0.186378
4.72732 7.33456 20.74898 -0.000678 0.013234 -0.182800
10.39366 5.28338 18.16394 -0.001065 0.036746 0.222248
8.50998 7.33256 20.74811 0.008804 -0.001347 -0.188581
2.83065 9.34926 18.17949 0.003595 0.014267 0.184981
0.94751 11.39461 20.74775 0.000643 0.012652 -0.187434
6.62337 9.34939 18.18093 0.001852 0.013990 0.173628
4.72736 11.39090 20.74976 -0.000064 -0.017014 -0.183589
10.39426 9.35452 18.15927 -0.005300 -0.010821 0.228863
8.50733 11.39471 20.74785 -0.000420 0.010894 -0.187108
0.91561 3.31937 16.80572 0.027984 -0.017871 0.009675
2.83908 1.24311 22.19081 0.001474 0.004095 -0.211317
4.72830 3.28709 16.79094 -0.001942 -0.016080 0.037578
6.61569 1.24303 22.19074 -0.001196 0.004291 -0.210791
8.53878 3.31886 16.80730 -0.027531 -0.021026 0.001681
10.39374 1.24367 22.19173 -0.000120 0.003547 -0.207029
0.94485 7.37834 16.77541 0.009478 -0.012715 0.058731
2.83986 5.30369 22.19095 0.005111 0.004169 -0.210182
4.72703 7.34651 16.86192 -0.000471 -0.019501 -0.094759
6.61504 5.30389 22.19086 -0.004992 0.003806 -0.210137
8.51111 7.37782 16.76905 -0.008870 -0.014340 0.073363
10.39361 5.30242 22.19158 0.000038 0.004347 -0.208331
0.93004 11.40745 16.79109 0.018746 -0.019469 0.038390
2.84047 9.36307 22.19093 0.008201 0.004494 -0.209777
4.72775 11.46953 16.82455 -0.001314 -0.031514 -0.037009
6.61451 9.36295 22.19084 -0.008158 0.004615 -0.210119
8.52506 11.40846 16.78858 -0.018014 -0.013933 0.041928
10.39351 9.36383 22.19137 0.000165 0.005351 -0.209355
2.84038 3.27882 19.40046 -0.003486 -0.010836 0.225238
0.94925 1.24406 19.51471 -0.014148 0.012398 -0.105169
6.61454 3.27876 19.40028 0.003567 -0.010434 0.227507
4.72744 1.24554 19.51487 0.000552 0.017308 -0.110620
10.39360 3.28046 19.40435 0.000268 -0.001770 0.226344
8.50565 1.24405 19.51557 0.013240 0.011610 -0.108639
2.83617 7.33882 19.40063 -0.023938 -0.013761 0.244041
0.95269 5.30521 19.51502 -0.013232 0.013694 -0.113097
6.61879 7.33871 19.40052 0.024768 -0.013448 0.243545
4.72743 5.30279 19.51546 -0.000669 0.005696 -0.098375
10.39359 7.34113 19.40427 -0.000494 -0.001124 0.195062
8.50219 5.30521 19.51491 0.013515 0.015023 -0.112562
2.83848 11.40033 19.40042 -0.011070 -0.004364 0.232840
0.95516 9.36378 19.51464 -0.016180 0.013633 -0.119454
6.61647 11.40045 19.40023 0.011722 -0.005021 0.233617
4.72745 9.36528 19.51634 -0.001509 0.017604 -0.087497
10.39359 11.39711 19.40425 -0.000387 -0.018232 0.210176
8.49970 9.36377 19.51376 0.017576 0.012819 -0.115794
-----------------------------------------------------------------------------------
total drift: -0.001354 -0.000144 -0.001319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.0982309387 eV
energy without entropy= -665.0982309387 energy(sigma->0) = -665.09823094
d Force = 0.6499679E+00[-0.171E+00, 0.147E+01] d Energy = 0.6502080E+00-0.240E-03
d Force =-0.2437192E+04[-0.244E+04,-0.243E+04] d Ewald =-0.2437313E+04 0.121E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.650208 1 .order -0.649968 -1.471022 0.171086
(g-gl).g = 0.131E+01 g.g = 0.150E+01 gl.gl = 0.189E+01
g(Force) = 0.150E+01 g(Stress)= 0.000E+00 ortho =-0.280E-01
gamma = 0.69232
trial = 0.99455
opt step = 0.89093 (harmonic = 0.89093) maximal distance =0.09007866
next E = -665.106903 (d E = -0.65888)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) : 0.1517350E-01 (-0.5619139E+00)
number of electron 920.0000003 magnetization
augmentation part 141.2053657 magnetization
free energy = -0.635826789759E+03 energy without entropy= -0.635826789759E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6785
total energy-change (2. order) :-0.1901749E-01 (-0.2264156E-01)
number of electron 920.0000003 magnetization
augmentation part 141.1880348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
1.0380
free energy = -0.635845807252E+03 energy without entropy= -0.635845807252E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7902
total energy-change (2. order) :-0.6487995E-02 (-0.6790570E-02)
number of electron 920.0000003 magnetization
augmentation part 141.1897625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
0.8187 0.8187
free energy = -0.635852295246E+03 energy without entropy= -0.635852295246E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7186
total energy-change (2. order) : 0.2655535E-03 (-0.3843729E-03)
number of electron 920.0000003 magnetization
augmentation part 141.1876000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
0.7693 1.3081 1.3081
free energy = -0.635852029693E+03 energy without entropy= -0.635852029693E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6279
total energy-change (2. order) : 0.4753785E-03 (-0.2660631E-03)
number of electron 920.0000003 magnetization
augmentation part 141.1888482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
1.5389 1.5389 0.9151 0.7949
free energy = -0.635851554314E+03 energy without entropy= -0.635851554314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7076
total energy-change (2. order) :-0.1874306E-03 (-0.1748542E-03)
number of electron 920.0000003 magnetization
augmentation part 141.1894682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.9080 1.1876 1.1876 1.3838 0.7815
free energy = -0.635851741745E+03 energy without entropy= -0.635851741745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6153
total energy-change (2. order) : 0.1206255E-03 (-0.2509408E-04)
number of electron 920.0000003 magnetization
augmentation part 141.1893174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
2.5867 1.4357 1.4357 1.0047 1.0047 0.7907
free energy = -0.635851621119E+03 energy without entropy= -0.635851621119E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6211
total energy-change (2. order) : 0.3749723E-05 (-0.4127609E-04)
number of electron 920.0000003 magnetization
augmentation part 141.1892870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.4110 1.4022 1.4022 0.9591 0.9591 0.9683 0.7217
free energy = -0.635851617370E+03 energy without entropy= -0.635851617370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6957
total energy-change (2. order) : 0.4006535E-05 (-0.2852603E-05)
number of electron 920.0000003 magnetization
augmentation part 141.1894078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.2851 1.4209 1.4209 1.4611 1.4611 0.9822 0.7419 0.6996
free energy = -0.635851613363E+03 energy without entropy= -0.635851613363E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6635
total energy-change (2. order) :-0.2828892E-05 (-0.2091752E-05)
number of electron 920.0000003 magnetization
augmentation part 141.1893577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
2.6447 1.9168 1.3448 1.3448 1.1925 1.1925 0.9230 0.8246 0.6303
free energy = -0.635851616192E+03 energy without entropy= -0.635851616192E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7058
total energy-change (2. order) :-0.2515153E-05 (-0.3387208E-06)
number of electron 920.0000003 magnetization
augmentation part 141.1893546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.5695 2.2513 1.3735 1.3735 1.2161 1.2161 0.9488 0.9488 0.7359 0.6014
free energy = -0.635851618707E+03 energy without entropy= -0.635851618707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7111
total energy-change (2. order) :-0.1469307E-05 (-0.9484995E-07)
number of electron 920.0000003 magnetization
augmentation part 141.1893810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.6157 2.6157 1.4153 1.4153 1.3725 1.3725 0.9198 0.9198 0.7578 0.7578
0.6040
free energy = -0.635851620176E+03 energy without entropy= -0.635851620176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5838
total energy-change (2. order) :-0.1922250E-05 (-0.2503287E-07)
number of electron 920.0000003 magnetization
augmentation part 141.1894053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
2.7246 2.7246 1.3535 1.3535 1.5116 1.5116 0.9771 0.9771 1.0222 0.7814
0.7208 0.5955
free energy = -0.635851622099E+03 energy without entropy= -0.635851622099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5461
total energy-change (2. order) :-0.1555454E-05 (-0.2063343E-07)
number of electron 920.0000003 magnetization
augmentation part 141.1893969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.7911 2.4786 1.3489 1.3489 1.6634 1.3874 1.3874 1.1538 1.1538 0.8583
0.7655 0.6132 0.5807
free energy = -0.635851623654E+03 energy without entropy= -0.635851623654E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4868
total energy-change (2. order) :-0.1313630E-05 (-0.9772268E-08)
number of electron 920.0000003 magnetization
augmentation part 141.1894045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
3.8775 2.5120 2.5120 1.3561 1.3561 1.4253 1.4253 1.0684 1.0684 0.8427
0.8427 0.7381 0.6147 0.5842
free energy = -0.635851624968E+03 energy without entropy= -0.635851624968E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4307
total energy-change (2. order) :-0.1681299E-05 (-0.5181194E-08)
number of electron 920.0000003 magnetization
augmentation part 141.1894022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
4.2075 2.4987 2.4987 1.5560 1.5560 1.3320 1.3320 1.2324 1.2324 0.9260
0.9260 0.7800 0.7800 0.6167 0.5770
free energy = -0.635851626649E+03 energy without entropy= -0.635851626649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3662
total energy-change (2. order) :-0.5742477E-06 (-0.1693724E-08)
number of electron 920.0000003 magnetization
augmentation part 141.1894029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
4.7018 2.8474 2.0695 2.0695 1.3412 1.3412 1.4696 1.4696 1.3025 0.9698
0.9698 0.8478 0.7427 0.6901 0.6158 0.5752
free energy = -0.635851627223E+03 energy without entropy= -0.635851627223E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3949
total energy-change (2. order) :-0.6280461E-06 (-0.2498808E-08)
number of electron 920.0000003 magnetization
augmentation part 141.1894014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
5.5267 2.8617 2.1888 2.1888 1.3390 1.3390 1.4939 1.4939 1.1555 1.1555
1.0267 0.8855 0.8855 0.7605 0.7277 0.6153 0.5756
free energy = -0.635851627851E+03 energy without entropy= -0.635851627851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2943270E-06 (-0.7805857E-09)
number of electron 920.0000003 magnetization
augmentation part 141.1894045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
5.9229 2.9203 2.3786 2.0849 1.3377 1.3377 1.5176 1.5176 1.4896 1.4896
0.9732 0.8887 0.8887 0.7816 0.7816 0.6938 0.6144 0.5756
free energy = -0.635851628146E+03 energy without entropy= -0.635851628146E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2606
total energy-change (2. order) :-0.1831359E-06 (-0.6764116E-09)
number of electron 920.0000003 magnetization
augmentation part 141.1894043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
6.4658 3.2656 2.9155 1.9462 1.9462 1.3384 1.3384 1.4902 1.4902 1.1280
1.1280 1.0616 0.9331 0.9331 0.7530 0.7530 0.5756 0.6111 0.6481
free energy = -0.635851628329E+03 energy without entropy= -0.635851628329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2389
total energy-change (2. order) :-0.8063216E-07 (-0.6349274E-09)
number of electron 920.0000003 magnetization
augmentation part 141.1894045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
6.7208 3.6000 2.9523 2.1616 2.1616 1.3386 1.3386 1.5219 1.5219 1.2740
1.2740 0.9687 0.9234 0.9234 0.7683 0.7683 0.7521 0.5756 0.6189 0.6189
free energy = -0.635851628409E+03 energy without entropy= -0.635851628409E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2327
total energy-change (2. order) :-0.1318404E-07 (-0.5468124E-09)
number of electron 920.0000003 magnetization
augmentation part 141.1894041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
7.5501 4.0067 2.9441 2.5814 1.3380 1.3380 1.6615 1.6615 1.5268 1.5268
1.1835 1.1835 0.9474 0.9474 0.8285 0.8285 0.7503 0.7503 0.5749 0.6170
0.6025
free energy = -0.635851628423E+03 energy without entropy= -0.635851628423E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2165
total energy-change (2. order) :-0.3652531E-08 (-0.4579883E-09)
number of electron 920.0000003 magnetization
augmentation part 141.1894041 magnetization
free energy = -0.635851628426E+03 energy without entropy= -0.635851628426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0648 2 -92.0589 3 -92.0817 4 -92.0718 5 -92.0766
6 -92.0540 7 -92.0895 8 -92.0717 9 -92.0566 10 -92.0522
11 -92.0767 12 -92.0657 13 -92.0728 14 -92.0482 15 -92.0836
16 -92.0660 17 -92.0358 18 -92.0674 19 -92.0634 20 -92.0811
21 -92.0623 22 -92.0617 23 -92.0693 24 -92.0796 25 -92.0451
26 -92.0722 27 -92.0698 28 -92.0872 29 -92.0671 30 -92.0668
31 -92.0750 32 -92.0844 33 -72.6249 34 -72.6115 35 -72.6140
36 -72.6282 37 -72.6241 38 -72.6105 39 -72.6155 40 -72.6293
41 -72.6224 42 -72.6132 43 -72.6184 44 -72.6265 45 -72.6230
46 -72.6147 47 -72.6172 48 -72.6253 49-112.3775 50-112.3588
51-112.3788 52-112.3618 53-112.3717 54-112.3588 55-112.3786
56-112.3526 57-112.3778 58-112.3733 59-112.3717 60-112.3521
61-112.3774 62-112.3567 63-112.3748 64-112.3671 65-112.3764
66-112.3565 67 -95.9531 68 -95.8110 69 -95.9376 70 -95.8111
71 -95.9557 72 -95.8137 73 -95.9273 74 -95.8104 75 -95.9939
76 -95.8103 77 -95.9189 78 -95.8149 79 -95.9360 80 -95.8104
81 -95.9769 82 -95.8101 83 -95.9336 84 -95.8138 85 -76.3268
86 -76.3179 87 -76.3262 88 -76.3583 89 -76.3362 90 -76.3191
91 -76.3430 92 -76.3257 93 -76.3435 94 -76.3435 95 -76.3000
96 -76.3254 97 -76.3347 98 -76.3357 99 -76.3349 100 -76.3260
101 -76.3206 102 -76.3340
E-fermi : -0.2943 XC(G=0): -4.8219 alpha+bet : -5.1078
Fermi energy: -0.2943416672
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5851 2.00000
2 -74.5770 2.00000
3 -74.5759 2.00000
4 -74.5758 2.00000
5 -74.5720 2.00000
6 -74.5698 2.00000
7 -74.5696 2.00000
8 -74.5660 2.00000
9 -74.5642 2.00000
10 -74.5641 2.00000
11 -74.5638 2.00000
12 -74.5625 2.00000
13 -74.5580 2.00000
14 -74.5575 2.00000
15 -74.5552 2.00000
16 -74.5514 2.00000
17 -39.0384 2.00000
18 -39.0172 2.00000
19 -39.0168 2.00000
20 -38.9770 2.00000
21 -38.9769 2.00000
22 -38.9651 2.00000
23 -38.9648 2.00000
24 -38.9067 2.00000
25 -38.9064 2.00000
26 -38.9059 2.00000
27 -38.9056 2.00000
28 -38.8845 2.00000
29 -38.8843 2.00000
30 -38.8458 2.00000
31 -38.8447 2.00000
32 -38.8445 2.00000
33 -38.8178 2.00000
34 -38.8170 2.00000
35 -38.8144 2.00000
36 -38.8141 2.00000
37 -38.8099 2.00000
38 -38.8098 2.00000
39 -38.7947 2.00000
40 -38.7944 2.00000
41 -38.7931 2.00000
42 -38.7929 2.00000
43 -38.7917 2.00000
44 -38.7913 2.00000
45 -38.7883 2.00000
46 -38.7758 2.00000
47 -38.7729 2.00000
48 -38.7728 2.00000
49 -38.7723 2.00000
50 -38.7708 2.00000
51 -38.7707 2.00000
52 -38.7672 2.00000
53 -38.7636 2.00000
54 -38.7551 2.00000
55 -38.7550 2.00000
56 -38.7485 2.00000
57 -38.7485 2.00000
58 -38.7481 2.00000
59 -38.7477 2.00000
60 -38.7273 2.00000
61 -38.6427 2.00000
62 -38.6125 2.00000
63 -38.6112 2.00000
64 -38.5808 2.00000
65 -24.3662 2.00000
66 -24.3509 2.00000
67 -24.3499 2.00000
68 -24.3495 2.00000
69 -24.3484 2.00000
70 -24.3448 2.00000
71 -24.3446 2.00000
72 -24.3318 2.00000
73 -24.3306 2.00000
74 -24.3127 2.00000
75 -24.3125 2.00000
76 -24.3113 2.00000
77 -24.3104 2.00000
78 -24.2596 2.00000
79 -24.2589 2.00000
80 -24.2430 2.00000
81 -24.2429 2.00000
82 -24.2124 2.00000
83 -24.2065 2.00000
84 -24.2064 2.00000
85 -24.2039 2.00000
86 -24.2029 2.00000
87 -24.2017 2.00000
88 -24.1971 2.00000
89 -24.1966 2.00000
90 -24.1953 2.00000
91 -24.1952 2.00000
92 -24.1946 2.00000
93 -24.1945 2.00000
94 -24.1936 2.00000
95 -24.1920 2.00000
96 -24.1907 2.00000
97 -24.1901 2.00000
98 -24.1896 2.00000
99 -24.1893 2.00000
100 -24.1820 2.00000
101 -24.1810 2.00000
102 -24.1807 2.00000
103 -24.1802 2.00000
104 -24.1791 2.00000
105 -24.1789 2.00000
106 -24.1786 2.00000
107 -24.1752 2.00000
108 -24.1748 2.00000
109 -24.1734 2.00000
110 -24.1678 2.00000
111 -24.1674 2.00000
112 -24.1671 2.00000
113 -24.1669 2.00000
114 -24.1664 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.25549
E6 (eV) : -16.5879
E8 (eV) : -12.6676
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 486234.91846486669.99869************ 0.00740 11.30073 8.53604
Hartree506032.47951506273.74961************ 0.00145 7.69664 2.07385
E(xc) -4069.10074 -4067.72397 -4077.61584 0.00004 0.06376 0.00039
Local ************************************ -0.00876 -18.57924 -10.69510
n-local 5136.43986 5127.15264 5209.70891 0.00072 -1.49327 0.82641
augment 2634.14759 2652.19324 2612.21201 0.00011 0.72483 -0.05868
Kinetic 12345.62374 12420.53568 12474.99499 -0.00074 0.80048 0.71633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.95655 -29.77672 -20.42973 -0.00001 0.00808 -0.00069
-------------------------------------------------------------------------------------
Total -42.92068 10.42984 -16.68295 0.00021 0.52202 1.39856
in kB -15.31196 3.72085 -5.95165 0.00007 0.18623 0.49894
external pressure = -5.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.173E+00 -.274E+01 -.923E+03 -.210E+00 0.276E+01 0.926E+03 0.345E-01 0.261E-02 -.299E+01 -.580E-07 0.283E-06 -.114E-05
0.664E-01 0.428E+01 -.832E+03 -.653E-01 -.480E+01 0.829E+03 -.147E-02 0.498E+00 0.346E+01 -.866E-07 -.135E-06 -.106E-05
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-----------------------------------------------------------------------------------------------
-.822E+01 0.732E+00 -.247E+01 -.210E-12 0.798E-12 0.153E-10 0.822E+01 -.732E+00 0.247E+01 0.817E-06 0.698E-05 -.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71229 1.52795 10.32456 0.098958 0.002514 0.153653
1.87865 0.00437 10.33925 0.101498 -0.002940 0.180455
4.71492 1.52122 13.49111 0.176956 0.025772 0.172220
1.89848 0.01497 13.48307 0.119110 -0.045472 0.259572
10.37736 1.52760 10.35296 0.124069 0.007806 0.117554
7.55763 0.00461 10.33430 0.116726 -0.012288 0.206821
10.38160 1.52685 13.51161 0.187466 0.010230 0.168132
7.53010 0.01663 13.48017 0.201784 -0.059441 0.251779
4.71662 4.57115 10.32252 0.090568 0.007695 0.189969
1.88299 3.05085 10.33825 0.116087 0.000750 0.211519
4.71336 4.59008 13.47817 0.167000 -0.070822 0.226641
1.90241 3.04596 13.47498 0.096346 0.020399 0.298125
10.37976 4.57303 10.35344 0.121359 -0.018187 0.135131
7.55648 3.05098 10.33318 0.114407 0.002342 0.216641
10.38191 4.57551 13.50828 0.177659 -0.028193 0.189199
7.52590 3.04512 13.47142 0.213272 0.028179 0.284641
4.72261 7.61602 10.31607 0.106029 0.010797 0.266465
1.87024 6.09561 10.33926 0.094389 0.006166 0.146009
4.71072 7.62548 13.44658 0.158559 -0.034713 0.361827
1.89317 6.08627 13.49424 0.157052 0.041836 0.205787
10.38356 7.61757 10.35319 0.120427 -0.006918 0.187830
7.55879 6.09444 10.33573 0.121000 0.026443 0.196433
10.38316 7.61911 13.49883 0.158470 -0.013546 0.240470
7.53643 6.08510 13.49278 0.187875 0.049476 0.207168
4.72078 10.66577 10.31910 0.093721 -0.021081 0.234940
1.86299 9.14015 10.33800 0.102438 -0.004007 0.132366
4.71165 10.64411 13.46023 0.159720 0.079678 0.301900
1.89003 9.14374 13.50098 0.185817 -0.016537 0.170480
10.38222 10.66264 10.35354 0.119873 0.017327 0.162763
7.55915 9.14094 10.33661 0.125854 -0.016312 0.188071
10.38253 10.65938 13.50314 0.165848 0.031520 0.217877
7.54064 9.14413 13.50089 0.180567 -0.018073 0.178934
0.92737 1.52764 11.92564 -0.209001 0.010363 -0.296050
3.76863 0.00733 11.91633 -0.296514 -0.041078 -0.448722
6.58261 1.52607 11.90846 -0.154150 0.016807 -0.345922
9.43129 0.00741 11.93992 -0.338608 -0.026507 -0.340012
0.92953 4.57315 11.93075 -0.244631 -0.027881 -0.327726
3.77715 3.04944 11.92223 -0.386798 0.019694 -0.478549
6.59009 4.57687 11.91414 -0.222171 -0.041516 -0.394437
9.43304 3.04948 11.94074 -0.375500 0.010240 -0.348153
0.93506 7.61784 11.94029 -0.344795 -0.013277 -0.393073
3.75652 6.09344 11.90578 -0.176553 0.028012 -0.407932
6.60906 7.61912 11.92354 -0.417177 -0.014998 -0.494295
9.42901 6.09291 11.93819 -0.291897 0.029725 -0.327880
0.93261 10.66218 11.93658 -0.299307 0.030732 -0.366054
3.74878 9.14081 11.89716 -0.109847 -0.006545 -0.375813
6.60079 10.65878 11.92010 -0.330002 0.039619 -0.451188
9.42758 9.14119 11.93657 -0.264065 -0.013650 -0.315580
2.84501 1.23005 18.17162 -0.022815 0.015159 0.270492
0.94974 3.27309 20.75300 0.008119 -0.001852 -0.246564
6.61023 1.23012 18.17083 0.020539 0.014764 0.275854
4.72741 3.27448 20.75587 0.000799 0.012469 -0.243769
10.39308 1.23445 18.16757 0.002596 -0.013439 0.284561
8.50506 3.27301 20.75326 -0.008817 -0.000677 -0.246439
2.83800 5.29506 18.17411 -0.007361 -0.010841 0.268848
0.94507 7.33260 20.75390 -0.008980 -0.002204 -0.248680
6.61666 5.29498 18.17441 0.008954 -0.010091 0.266084
4.72732 7.33443 20.75459 -0.000565 0.013807 -0.241615
10.39367 5.28374 18.16092 -0.001067 0.032669 0.298460
8.50980 7.33256 20.75382 0.009632 -0.001293 -0.248683
2.83083 9.34956 18.17621 0.001848 0.011486 0.264802
0.94756 11.39447 20.75346 0.000440 0.013508 -0.247265
6.62317 9.34969 18.17767 0.003781 0.011195 0.253556
4.72736 11.39105 20.75537 0.000034 -0.017638 -0.242502
10.39429 9.35480 18.15633 -0.005520 -0.012652 0.304690
8.50728 11.39459 20.75355 -0.000337 0.011457 -0.247049
0.91629 3.31913 16.79596 0.024360 -0.015870 0.039226
2.83906 1.24309 22.19094 0.001676 0.003970 -0.196219
4.72829 3.28759 16.78135 -0.001849 -0.017201 0.065859
6.61572 1.24301 22.19088 -0.001407 0.004149 -0.195718
8.53813 3.31865 16.79754 -0.024057 -0.019215 0.031143
10.39374 1.24363 22.19182 -0.000112 0.003514 -0.191807
0.94495 7.37810 16.76609 0.008636 -0.011010 0.085483
2.83980 5.30365 22.19107 0.005225 0.004140 -0.195088
4.72705 7.34702 16.85144 -0.000638 -0.020612 -0.060513
6.61509 5.30384 22.19099 -0.005103 0.003811 -0.195046
8.51098 7.37761 16.75979 -0.007817 -0.012835 0.099662
10.39361 5.30241 22.19168 0.000034 0.004177 -0.193134
0.93043 11.40795 16.78151 0.016528 -0.020698 0.066470
2.84039 9.36304 22.19105 0.008239 0.004384 -0.194690
4.72776 11.46866 16.81458 -0.001314 -0.026582 -0.005682
6.61459 9.36293 22.19097 -0.008187 0.004489 -0.195008
8.52467 11.40890 16.77905 -0.015780 -0.014802 0.069713
10.39351 9.36379 22.19149 0.000153 0.005272 -0.194210
2.84032 3.27871 19.40332 -0.002648 -0.009418 0.201598
0.94929 1.24396 19.51783 -0.013278 0.012534 -0.139802
6.61460 3.27865 19.40314 0.002766 -0.009211 0.203741
4.72742 1.24543 19.51806 0.000713 0.016674 -0.146921
10.39360 3.28024 19.40718 0.000249 0.000396 0.201631
8.50562 1.24396 19.51868 0.012262 0.011747 -0.143246
2.83627 7.33872 19.40346 -0.022806 -0.012332 0.219057
0.95266 5.30511 19.51818 -0.011961 0.013253 -0.148242
6.61868 7.33862 19.40334 0.023565 -0.012220 0.218780
4.72743 5.30270 19.51856 -0.000725 0.006759 -0.133788
10.39359 7.34089 19.40714 -0.000422 0.000990 0.172994
8.50221 5.30511 19.51807 0.012320 0.014550 -0.147671
2.83849 11.40012 19.40327 -0.010148 -0.002301 0.208646
0.95510 9.36368 19.51785 -0.014647 0.013790 -0.155138
6.61645 11.40022 19.40307 0.010785 -0.002566 0.209432
4.72747 9.36517 19.51933 -0.001705 0.017100 -0.121686
10.39359 11.39710 19.40710 -0.000363 -0.017799 0.186753
8.49974 9.36368 19.51697 0.016290 0.013006 -0.151350
-----------------------------------------------------------------------------------
total drift: -0.001379 -0.000212 -0.000373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.1071226349 eV
energy without entropy= -665.1071226349 energy(sigma->0) = -665.10712263
d Force = 0.8908913E-02[-0.709E-05, 0.178E-01] d Energy = 0.8891696E-02 0.172E-04
d Force = 0.2546260E+03[ 0.255E+03, 0.255E+03] d Ewald = 0.2546262E+03-0.144E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5816
total energy-change (2. order) : 0.5877672E+00 (-0.1046165E+02)
number of electron 920.0000012 magnetization
augmentation part 140.9226277 magnetization
free energy = -0.635263861179E+03 energy without entropy= -0.635263861179E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.5258452E+00 (-0.6135912E+00)
number of electron 920.0000012 magnetization
augmentation part 141.2945052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
1.0408
free energy = -0.635789706366E+03 energy without entropy= -0.635789706366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7791
total energy-change (2. order) :-0.1728844E+00 (-0.1790635E+00)
number of electron 920.0000012 magnetization
augmentation part 141.2337588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
0.8511 0.8511
free energy = -0.635962590743E+03 energy without entropy= -0.635962590743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7091
total energy-change (2. order) :-0.3826157E-02 (-0.1525078E-01)
number of electron 920.0000012 magnetization
augmentation part 141.2110997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
0.8617 1.1818 1.1818
free energy = -0.635966416900E+03 energy without entropy= -0.635966416900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6544
total energy-change (2. order) : 0.5867989E-02 (-0.4314814E-02)
number of electron 920.0000012 magnetization
augmentation part 141.2104203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
1.5200 1.5200 0.9462 0.9462
free energy = -0.635960548912E+03 energy without entropy= -0.635960548912E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6445
total energy-change (2. order) :-0.1407109E-02 (-0.2548531E-02)
number of electron 920.0000012 magnetization
augmentation part 141.2012265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.7163 1.2159 1.2159 1.2707 0.8861
free energy = -0.635961956020E+03 energy without entropy= -0.635961956020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6885
total energy-change (2. order) : 0.8034909E-03 (-0.3428589E-03)
number of electron 920.0000012 magnetization
augmentation part 141.2019486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
2.3325 1.4930 1.4930 1.0745 0.8716 0.8415
free energy = -0.635961152529E+03 energy without entropy= -0.635961152529E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6087
total energy-change (2. order) : 0.4188677E-04 (-0.3049398E-03)
number of electron 920.0000012 magnetization
augmentation part 141.2009241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.4633 1.4581 1.4581 0.8855 0.8855 0.9484 0.7980
free energy = -0.635961110642E+03 energy without entropy= -0.635961110642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7957
total energy-change (2. order) :-0.1212570E-04 (-0.4119889E-04)
number of electron 920.0000012 magnetization
augmentation part 141.2010750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.1412 1.5622 1.5622 1.2881 1.2881 1.0892 0.8791 0.6145
free energy = -0.635961122768E+03 energy without entropy= -0.635961122768E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6218
total energy-change (2. order) :-0.3092022E-04 (-0.1939256E-04)
number of electron 920.0000012 magnetization
augmentation part 141.2015607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.6454 2.6454 1.4155 1.4155 1.0821 1.0821 0.8496 0.8496 0.6071
free energy = -0.635961153688E+03 energy without entropy= -0.635961153688E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7504
total energy-change (2. order) :-0.3846710E-04 (-0.4148619E-05)
number of electron 920.0000012 magnetization
augmentation part 141.2018085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
2.9127 2.4845 1.4197 1.4197 1.1088 1.1088 0.8844 0.8844 0.6718 0.5987
free energy = -0.635961192156E+03 energy without entropy= -0.635961192156E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8196
total energy-change (2. order) :-0.1290819E-04 (-0.1363655E-05)
number of electron 920.0000012 magnetization
augmentation part 141.2017340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
2.9913 2.4887 1.4838 1.4838 1.2363 1.2363 0.9195 0.9195 0.7596 0.6582
0.5739
free energy = -0.635961205064E+03 energy without entropy= -0.635961205064E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 49
--------------------------------------------
eigenvalue-minimisations : 7701
total energy-change (2. order) :-0.1525489E-04 (-0.2467615E-06)
number of electron 920.0000012 magnetization
augmentation part 141.2016918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
2.9785 2.7974 1.5312 1.5312 1.2937 1.2937 0.9142 0.9142 0.8651 0.8651
0.6446 0.5628
free energy = -0.635961220319E+03 energy without entropy= -0.635961220319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6971
total energy-change (2. order) :-0.1492263E-04 (-0.8190750E-07)
number of electron 920.0000012 magnetization
augmentation part 141.2017221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
3.2883 2.5601 1.5384 1.5384 1.3940 1.3940 1.0743 1.0743 0.9152 0.9152
0.7690 0.6263 0.5537
free energy = -0.635961235241E+03 energy without entropy= -0.635961235241E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6107
total energy-change (2. order) :-0.1253995E-04 (-0.4609072E-07)
number of electron 920.0000012 magnetization
augmentation part 141.2016912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
3.4466 2.3143 2.3143 1.4516 1.4516 1.2530 1.2530 1.0198 1.0198 0.8993
0.8532 0.7344 0.6195 0.5558
free energy = -0.635961247781E+03 energy without entropy= -0.635961247781E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) :-0.1074893E-04 (-0.2728018E-07)
number of electron 920.0000012 magnetization
augmentation part 141.2016820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
3.5618 2.4708 2.4708 1.4981 1.4981 1.2990 1.2990 1.0358 1.0358 0.8589
0.8589 0.7029 0.7029 0.6146 0.5499
free energy = -0.635961258530E+03 energy without entropy= -0.635961258530E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.7155439E-05 (-0.1221142E-07)
number of electron 920.0000012 magnetization
augmentation part 141.2016909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
4.0699 2.6079 2.6079 1.6080 1.6080 1.3845 1.3845 1.2246 1.2246 0.9244
0.9244 0.8912 0.7773 0.6495 0.6055 0.5503
free energy = -0.635961265686E+03 energy without entropy= -0.635961265686E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5579
total energy-change (2. order) :-0.9665542E-05 (-0.3060731E-07)
number of electron 920.0000012 magnetization
augmentation part 141.2016944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
4.8494 3.1847 2.1893 2.1893 1.4564 1.4564 1.3770 1.3770 1.1033 1.1033
0.9975 0.8905 0.8905 0.8150 0.6423 0.6035 0.5512
free energy = -0.635961275351E+03 energy without entropy= -0.635961275351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4241
total energy-change (2. order) :-0.2294357E-05 (-0.6122240E-08)
number of electron 920.0000012 magnetization
augmentation part 141.2016951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
6.3179 3.2644 2.3437 2.3437 1.6075 1.6075 1.3680 1.3680 1.1684 1.1684
0.9940 0.9007 0.9007 0.8009 0.7182 0.5504 0.6398 0.6026
free energy = -0.635961277645E+03 energy without entropy= -0.635961277645E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.9002542E-06 (-0.1925225E-08)
number of electron 920.0000012 magnetization
augmentation part 141.2016901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
7.3223 3.4259 2.4540 2.4540 1.6092 1.6092 1.3774 1.3774 1.2248 1.2248
0.9168 0.9168 0.9193 0.8567 0.8567 0.7102 0.5506 0.6434 0.6026
free energy = -0.635961278546E+03 energy without entropy= -0.635961278546E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.2593588E-06 (-0.8381908E-09)
number of electron 920.0000012 magnetization
augmentation part 141.2016870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
7.8336 3.4553 2.5506 2.5506 1.5897 1.5897 1.3726 1.3726 1.3606 1.3606
1.0296 1.0296 0.9858 0.9008 0.9008 0.7904 0.5506 0.6493 0.6011 0.6158
free energy = -0.635961278805E+03 energy without entropy= -0.635961278805E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2698
total energy-change (2. order) :-0.1246372E-06 (-0.5224523E-09)
number of electron 920.0000012 magnetization
augmentation part 141.2016868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
8.3051 3.1157 3.1157 2.4767 1.6783 1.6783 1.3767 1.3767 1.5362 1.3769
1.1123 1.1123 1.0834 0.9063 0.9063 0.8266 0.7757 0.5506 0.6470 0.6128
0.5954
free energy = -0.635961278930E+03 energy without entropy= -0.635961278930E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.8502684E-07 (-0.5308043E-09)
number of electron 920.0000012 magnetization
augmentation part 141.2016869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.4542 3.8374 3.0146 2.3747 2.3747 1.6179 1.6179 1.3747 1.3747 1.2440
1.2440 1.0075 1.0075 0.9874 0.8892 0.8892 0.8249 0.7567 0.5506 0.6451
0.6114 0.5945
free energy = -0.635961279015E+03 energy without entropy= -0.635961279015E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2375
total energy-change (2. order) :-0.3364403E-07 (-0.5467046E-09)
number of electron 920.0000012 magnetization
augmentation part 141.2016869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
8.5032 4.2140 3.0860 2.7091 2.3838 1.7244 1.7244 1.3768 1.3768 1.3661
1.3661 1.0761 1.0761 1.0767 0.8987 0.8987 0.8069 0.8069 0.6923 0.5506
0.6444 0.6100 0.5935
free energy = -0.635961279048E+03 energy without entropy= -0.635961279048E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.5777110E-08 (-0.4513994E-09)
number of electron 920.0000012 magnetization
augmentation part 141.2016869 magnetization
free energy = -0.635961279054E+03 energy without entropy= -0.635961279054E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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31 -92.0609 32 -92.0663 33 -72.6273 34 -72.6183 35 -72.6178
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46 -72.6180 47 -72.6232 48 -72.6275 49-112.3972 50-112.3958
51-112.3976 52-112.3965 53-112.3922 54-112.3960 55-112.3987
56-112.3891 57-112.3988 58-112.4089 59-112.3897 60-112.3886
61-112.3984 62-112.3933 63-112.3985 64-112.4018 65-112.3905
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71 -95.9602 72 -95.8084 73 -95.9317 74 -95.8043 75 -95.9951
76 -95.8043 77 -95.9261 78 -95.8089 79 -95.9409 80 -95.8049
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91 -76.4483 92 -76.4374 93 -76.4489 94 -76.4499 95 -76.4141
96 -76.4375 97 -76.4419 98 -76.4441 99 -76.4423 100 -76.4362
101 -76.4292 102 -76.4441
E-fermi : -0.2671 XC(G=0): -4.8200 alpha+bet : -5.1078
Fermi energy: -0.2671246070
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.26746
E6 (eV) : -16.5953
E8 (eV) : -12.6722
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 487153.95587487278.77081************ -0.00310 11.15933 -3.39842
Hartree506784.16408506892.57536************ -0.00214 7.69221 -0.98794
E(xc) -4069.51721 -4068.60736 -4078.49717 0.00002 0.06431 -0.00056
Local ************************************ 0.00505 -18.46778 4.42284
n-local 5143.54633 5125.50016 5207.85218 0.00031 -1.48236 -0.28112
augment 2634.47596 2651.65091 2611.79994 0.00002 0.72080 0.01816
Kinetic 12341.08895 12427.88824 12482.58850 -0.00033 0.76157 -0.23161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.98862 -29.77480 -20.32137 -0.00000 0.00812 0.00026
-------------------------------------------------------------------------------------
Total -37.33315 10.83144 -12.53126 -0.00018 0.45620 -0.45838
in kB -13.31861 3.86412 -4.47053 -0.00006 0.16275 -0.16353
external pressure = -4.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.115E-01 -.276E-01 -.219E+04 -.130E-01 0.234E-01 0.219E+04 0.243E-02 0.941E-02 -.206E+01 -.747E-07 0.840E-07 -.636E-05
0.758E+01 0.734E+01 0.146E+03 -.764E+01 -.743E+01 -.148E+03 0.293E-01 0.719E-01 0.191E+01 0.145E-06 -.963E-07 0.223E-04
-.274E-01 -.363E+00 -.219E+04 0.277E-01 0.365E+00 0.219E+04 -.533E-03 0.237E-02 -.206E+01 0.309E-08 -.148E-07 -.615E-05
-.327E+01 0.721E+01 0.148E+03 0.328E+01 -.731E+01 -.150E+03 0.819E-02 0.844E-01 0.196E+01 -.411E-07 0.621E-07 0.231E-04
0.505E+00 -.310E+00 -.219E+04 -.515E+00 0.311E+00 0.219E+04 0.135E-01 0.400E-02 -.206E+01 0.206E-06 -.156E-07 -.631E-05
-.262E+00 0.881E+00 0.142E+03 0.265E+00 -.915E+00 -.144E+03 -.293E-02 0.182E-01 0.177E+01 -.131E-06 -.102E-05 0.204E-04
-.492E+00 -.339E+00 -.219E+04 0.502E+00 0.340E+00 0.219E+04 -.131E-01 0.258E-02 -.206E+01 -.278E-06 -.930E-07 -.627E-05
0.363E+01 0.698E+01 0.148E+03 -.364E+01 -.707E+01 -.150E+03 -.118E-02 0.746E-01 0.201E+01 0.194E-06 -.241E-07 0.236E-04
-.131E-01 0.266E+00 -.219E+04 0.132E-01 -.276E+00 0.219E+04 -.134E-03 0.148E-01 -.206E+01 0.934E-07 0.229E-06 -.622E-05
-.538E+01 0.873E+00 0.146E+03 0.540E+01 -.901E+00 -.148E+03 -.249E-02 0.134E-01 0.194E+01 -.571E-07 -.115E-05 0.226E-04
0.103E+01 -.208E-01 -.219E+04 -.105E+01 0.163E-01 0.219E+04 0.288E-01 0.949E-02 -.206E+01 0.380E-06 0.208E-06 -.623E-05
-.117E+00 0.138E+02 0.146E+03 0.121E+00 -.139E+02 -.148E+03 -.587E-02 0.120E+00 0.185E+01 -.122E-06 0.315E-06 0.216E-04
-.103E+01 -.113E-01 -.219E+04 0.105E+01 0.642E-02 0.219E+04 -.286E-01 0.100E-01 -.206E+01 -.404E-06 0.243E-06 -.619E-05
0.559E+01 0.126E+01 0.147E+03 -.562E+01 -.130E+01 -.149E+03 0.110E-01 0.317E-01 0.196E+01 0.145E-06 -.893E-06 0.229E-04
-.235E-02 -.308E+00 -.219E+04 0.236E-02 0.308E+00 0.219E+04 0.124E-03 0.578E-02 -.206E+01 0.564E-07 0.415E-07 -.634E-05
0.905E-01 0.433E+01 -.831E+03 -.823E-01 -.491E+01 0.828E+03 -.159E-01 0.573E+00 0.343E+01 0.237E-06 -.124E-08 0.261E-05
-.113E+01 -.196E+01 -.921E+03 0.124E+01 0.201E+01 0.924E+03 -.118E+00 -.470E-01 -.310E+01 -.118E-06 -.361E-07 -.135E-05
-.800E-01 0.434E+01 -.831E+03 0.736E-01 -.492E+01 0.828E+03 0.143E-01 0.583E+00 0.343E+01 -.371E-06 -.146E-06 0.269E-05
-.742E-01 -.222E+01 -.925E+03 0.834E-01 0.222E+01 0.929E+03 -.948E-02 0.153E-01 -.356E+01 0.133E-06 0.298E-06 -.172E-05
-.314E-01 0.453E+01 -.837E+03 0.298E-01 -.517E+01 0.834E+03 0.155E-02 0.636E+00 0.345E+01 0.149E-06 0.193E-06 0.236E-05
0.127E+01 -.190E+01 -.922E+03 -.139E+01 0.196E+01 0.925E+03 0.136E+00 -.499E-01 -.311E+01 -.771E-07 -.126E-06 -.149E-05
0.793E-01 0.421E+01 -.834E+03 -.203E-01 -.479E+01 0.831E+03 -.727E-01 0.574E+00 0.327E+01 -.854E-06 -.511E-07 0.281E-05
0.125E+01 -.246E+01 -.923E+03 -.150E+01 0.248E+01 0.926E+03 0.238E+00 -.776E-02 -.324E+01 -.153E-06 0.392E-06 -.158E-05
-.215E+00 0.420E+01 -.834E+03 0.151E+00 -.479E+01 0.831E+03 0.788E-01 0.583E+00 0.325E+01 0.877E-06 -.262E-06 0.275E-05
-.228E-01 -.130E+01 -.923E+03 0.171E-01 0.139E+01 0.926E+03 0.604E-02 -.918E-01 -.327E+01 0.239E-07 -.455E-06 -.122E-05
0.115E+00 0.473E+01 -.831E+03 -.110E+00 -.538E+01 0.827E+03 -.518E-02 0.642E+00 0.381E+01 0.787E-07 0.146E-06 0.192E-05
-.117E+01 -.256E+01 -.923E+03 0.142E+01 0.257E+01 0.926E+03 -.236E+00 -.151E-02 -.324E+01 0.716E-07 0.341E-06 -.176E-05
-.405E-02 0.454E+01 -.832E+03 0.280E-01 -.517E+01 0.829E+03 -.331E-01 0.626E+00 0.335E+01 -.132E-06 0.115E-06 0.263E-05
0.298E+01 -.194E+01 -.924E+03 -.353E+01 0.199E+01 0.927E+03 0.532E+00 -.393E-01 -.342E+01 -.194E-06 0.162E-06 -.201E-05
-.595E-01 0.451E+01 -.832E+03 0.326E-01 -.512E+01 0.829E+03 0.364E-01 0.604E+00 0.334E+01 0.205E-06 0.340E-06 0.271E-05
0.496E-01 -.248E+01 -.920E+03 -.740E-01 0.248E+01 0.923E+03 0.252E-01 0.767E-02 -.295E+01 -.140E-06 0.661E-06 -.807E-06
0.408E-01 0.436E+01 -.834E+03 -.384E-01 -.493E+01 0.831E+03 -.280E-02 0.565E+00 0.361E+01 0.818E-07 -.213E-06 0.195E-05
-.297E+01 -.189E+01 -.923E+03 0.353E+01 0.194E+01 0.927E+03 -.547E+00 -.429E-01 -.342E+01 0.216E-06 0.103E-06 -.193E-05
-----------------------------------------------------------------------------------------------
-.413E+01 0.687E+00 0.191E+01 0.372E-12 -.332E-12 -.387E-11 0.412E+01 -.687E+00 -.191E+01 -.685E-04 0.436E-06 0.226E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71701 1.52817 10.32350 -0.036361 -0.000204 -0.005256
1.88274 0.00386 10.34292 -0.058023 0.010941 -0.051758
4.72276 1.52247 13.49644 -0.069457 0.020734 -0.247265
1.90368 0.01261 13.49468 -0.070031 -0.032601 -0.137647
10.38268 1.52788 10.35431 -0.038557 0.007087 -0.021677
7.56481 0.00410 10.33857 -0.061267 -0.003226 -0.048818
10.39043 1.52748 13.51822 -0.071806 0.003534 -0.192499
7.53891 0.01315 13.49129 -0.069606 -0.034491 -0.150706
4.72149 4.57102 10.32342 -0.051656 0.010652 -0.018887
1.88855 3.05107 10.34392 -0.077249 -0.005568 -0.061727
4.72054 4.58650 13.48676 -0.063511 -0.051596 -0.200443
1.90622 3.04705 13.48892 -0.083358 0.013920 -0.094622
10.38525 4.57231 10.35621 -0.051424 -0.014715 -0.041916
7.56299 3.05112 10.33861 -0.046042 -0.002249 -0.068659
10.39015 4.57379 13.51627 -0.072528 -0.009140 -0.179543
7.53534 3.04677 13.48482 -0.056084 0.015369 -0.115846
4.72866 7.61620 10.32192 -0.056952 0.012073 -0.057302
1.87252 6.09618 10.34045 -0.015802 -0.006840 -0.030753
4.71708 7.62363 13.46314 -0.059552 -0.020900 -0.070983
1.90061 6.08833 13.50248 -0.052521 0.032958 -0.194316
10.38944 7.61724 10.35961 -0.070239 -0.003514 -0.082226
7.56686 6.09532 10.33859 -0.078514 0.017337 -0.024686
10.39021 7.61830 13.51025 -0.074745 -0.004502 -0.141914
7.54454 6.08800 13.50081 -0.090691 0.032580 -0.198524
4.72620 10.66550 10.32275 -0.060558 -0.022794 -0.039090
1.86438 9.13988 10.33789 0.023589 0.001454 -0.010415
4.71823 10.64829 13.47335 -0.059453 0.051475 -0.130018
1.89910 9.14297 13.50696 -0.043166 -0.014167 -0.226773
10.38794 10.66341 10.35833 -0.064240 0.011069 -0.066295
7.56782 9.14043 10.33855 -0.086641 -0.011745 -0.010123
10.39005 10.66127 13.51306 -0.073435 0.010044 -0.159012
7.54844 9.14307 13.50700 -0.105180 -0.013410 -0.227292
0.91860 1.52843 11.91701 0.106317 -0.009105 0.237795
3.75504 0.00474 11.90085 0.096278 0.018055 0.232809
6.57574 1.52711 11.89643 0.143139 -0.005123 0.291707
9.41512 0.00626 11.92859 0.141046 0.004515 0.227501
0.91883 4.57131 11.92032 0.106147 0.018358 0.239959
3.75875 3.05048 11.90558 0.100381 -0.004647 0.218099
6.57949 4.57457 11.90031 0.141142 0.007329 0.269572
9.41498 3.04993 11.92941 0.138904 -0.002312 0.203823
0.91952 7.61717 11.92636 0.098013 0.004213 0.244467
3.74945 6.09619 11.89259 0.090639 -0.031601 0.251121
6.58752 7.61844 11.90739 0.153768 -0.000863 0.199849
9.41526 6.09420 11.92701 0.145578 -0.003876 0.262479
0.91918 10.66392 11.92403 0.102886 -0.013498 0.242559
3.74561 9.13960 11.88615 0.086356 0.018561 0.258851
6.58421 10.66071 11.90469 0.145572 -0.001339 0.232074
9.41531 9.14059 11.92573 0.148310 0.001693 0.284039
2.84385 1.23012 18.19159 -0.005414 0.017970 -0.131936
0.95028 3.27299 20.72843 0.000223 -0.000256 0.116045
6.61124 1.23016 18.19110 0.004889 0.018037 -0.128452
4.72746 3.27534 20.73170 0.000186 0.004433 0.113639
10.39323 1.23315 18.18801 0.001115 -0.001357 -0.120853
8.50448 3.27298 20.72872 -0.000270 -0.000154 0.115818
2.83743 5.29393 18.19414 0.002348 0.002059 -0.135253
0.94425 7.33246 20.72928 0.001144 0.000252 0.114771
6.61730 5.29390 18.19431 -0.002132 0.002205 -0.136183
4.72730 7.33537 20.73049 -0.000262 0.006623 0.111360
10.39361 5.28446 18.18180 0.000349 0.030961 -0.108058
8.51065 7.33249 20.72917 -0.000794 0.000043 0.116602
2.83050 9.34942 18.19611 0.006965 0.016098 -0.137423
0.94747 11.39543 20.72888 0.001455 0.004297 0.114918
6.62381 9.34954 18.19700 -0.005718 0.015817 -0.143323
4.72737 11.38990 20.73124 -0.000088 -0.006956 0.111871
10.39397 9.35357 18.17733 -0.000854 0.000667 -0.105078
8.50737 11.39540 20.72898 -0.001209 0.004483 0.115674
0.91590 3.31893 16.81999 0.029710 -0.019983 0.004655
2.83919 1.24332 22.18141 -0.000537 0.004884 -0.233080
4.72822 3.28565 16.80623 -0.002051 -0.013678 0.029580
6.61559 1.24325 22.18138 0.000877 0.005192 -0.232597
8.53848 3.31822 16.82119 -0.028854 -0.022111 -0.001711
10.39374 1.24387 22.18260 -0.000170 0.004154 -0.229609
0.94513 7.37812 16.79129 0.011016 -0.015428 0.048374
2.84018 5.30394 22.18162 0.003163 0.004621 -0.232001
4.72697 7.34488 16.87240 0.000252 -0.016785 -0.085606
6.61473 5.30412 22.18153 -0.003006 0.004055 -0.231940
8.51091 7.37748 16.78551 -0.011107 -0.016311 0.061797
10.39361 5.30263 22.18237 0.000011 0.005143 -0.230861
0.93032 11.40583 16.80639 0.020629 -0.016231 0.029774
2.84096 9.36331 22.18162 0.006372 0.004935 -0.231463
4.72768 11.46940 16.83697 -0.001137 -0.035175 -0.035244
6.61403 9.36319 22.18151 -0.006299 0.005145 -0.231812
8.52482 11.40720 16.80399 -0.020027 -0.012627 0.033384
10.39351 9.36414 22.18210 0.000164 0.005776 -0.231686
2.84033 3.27852 19.40629 -0.007729 -0.007894 0.157444
0.94858 1.24477 19.50418 -0.012181 0.007600 0.012716
6.61460 3.27845 19.40622 0.007931 -0.006414 0.158768
4.72748 1.24647 19.50390 -0.000239 0.011894 0.010816
10.39361 3.28076 19.41023 -0.000083 -0.004955 0.159335
8.50626 1.24473 19.50488 0.012028 0.007362 0.010480
2.83497 7.33837 19.40733 -0.013740 -0.009060 0.171486
0.95217 5.30596 19.50403 -0.014946 0.009562 0.009616
6.62003 7.33826 19.40721 0.014279 -0.007642 0.169370
4.72739 5.30323 19.50524 0.000328 0.001481 0.015041
10.39357 7.34148 19.40874 -0.000316 -0.006714 0.133895
8.50273 5.30603 19.50395 0.014371 0.009985 0.009754
2.83799 11.40049 19.40660 -0.009177 -0.005642 0.163108
0.95454 9.36455 19.50326 -0.017339 0.007921 0.008534
6.61699 11.40063 19.40644 0.009658 -0.008357 0.162877
4.72735 9.36622 19.50683 0.000803 0.010174 0.015881
10.39357 11.39628 19.40940 -0.000327 -0.007631 0.147114
8.50042 9.36450 19.50256 0.016324 0.007605 0.009960
-----------------------------------------------------------------------------------
total drift: -0.001839 0.000081 0.001360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.2287417598 eV
energy without entropy= -665.2287417598 energy(sigma->0) = -665.22874176
d Force = 0.1219392E+00[-0.137E+00, 0.381E+00] d Energy = 0.1216191E+00 0.320E-03
d Force =-0.6566477E+03[-0.658E+03,-0.655E+03] d Ewald =-0.6566639E+03 0.162E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.121619 1 .order -0.121939 -0.381143 0.137264
(g-gl).g = 0.362E+00 g.g = 0.391E+00 gl.gl = 0.150E+01
g(Force) = 0.391E+00 g(Stress)= 0.000E+00 ortho = 0.684E-04
gamma = 0.24178
trial = 0.97382
opt step = 0.71597 (harmonic = 0.71597) maximal distance =0.01890525
next E = -665.247234 (d E = -0.14011)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6008
total energy-change (2. order) : 0.2418230E-01 (-0.7350737E+00)
number of electron 920.0000011 magnetization
augmentation part 141.2142027 magnetization
free energy = -0.635937096750E+03 energy without entropy= -0.635937096750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6640
total energy-change (2. order) :-0.3515638E-01 (-0.4118486E-01)
number of electron 920.0000011 magnetization
augmentation part 141.1992205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
1.1110
free energy = -0.635972253126E+03 energy without entropy= -0.635972253126E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7837
total energy-change (2. order) :-0.1063322E-01 (-0.1071040E-01)
number of electron 920.0000011 magnetization
augmentation part 141.1979166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
0.8680 0.8680
free energy = -0.635982886346E+03 energy without entropy= -0.635982886346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7351
total energy-change (2. order) :-0.2034206E-03 (-0.9651877E-03)
number of electron 920.0000011 magnetization
augmentation part 141.1960026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
0.8560 1.2182 1.2182
free energy = -0.635983089766E+03 energy without entropy= -0.635983089766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6470
total energy-change (2. order) : 0.4756384E-03 (-0.2629044E-03)
number of electron 920.0000011 magnetization
augmentation part 141.1978234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
1.5243 1.5243 1.0533 0.8406
free energy = -0.635982614128E+03 energy without entropy= -0.635982614128E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6904
total energy-change (2. order) :-0.1237209E-03 (-0.1721618E-03)
number of electron 920.0000011 magnetization
augmentation part 141.1985363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
1.8386 1.2543 1.2543 1.3347 0.8157
free energy = -0.635982737849E+03 energy without entropy= -0.635982737849E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6507
total energy-change (2. order) : 0.5437703E-04 (-0.2081231E-04)
number of electron 920.0000011 magnetization
augmentation part 141.1984395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
2.4992 1.4550 1.4550 1.2251 0.7655 0.7807
free energy = -0.635982683472E+03 energy without entropy= -0.635982683472E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) : 0.6075541E-05 (-0.1764543E-04)
number of electron 920.0000011 magnetization
augmentation part 141.1983602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.4577 1.4544 1.4544 1.1679 0.8186 0.8186 0.6515
free energy = -0.635982677396E+03 energy without entropy= -0.635982677396E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8237
total energy-change (2. order) :-0.3472669E-05 (-0.2935166E-05)
number of electron 920.0000011 magnetization
augmentation part 141.1984701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.2393 1.4535 1.4535 1.3166 1.2488 1.2488 0.7902 0.5896
free energy = -0.635982680869E+03 energy without entropy= -0.635982680869E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6597
total energy-change (2. order) :-0.3487265E-05 (-0.7720911E-06)
number of electron 920.0000011 magnetization
augmentation part 141.1985047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.5714 2.5714 1.4208 1.4208 1.1617 1.1617 0.8060 0.8060 0.5869
free energy = -0.635982684356E+03 energy without entropy= -0.635982684356E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7834
total energy-change (2. order) :-0.4763788E-05 (-0.1897480E-06)
number of electron 920.0000011 magnetization
augmentation part 141.1984876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
2.6988 2.3924 1.4200 1.4200 1.1745 1.1745 0.8446 0.8446 0.6620 0.5943
free energy = -0.635982689120E+03 energy without entropy= -0.635982689120E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6795
total energy-change (2. order) :-0.7730996E-06 (-0.4584243E-07)
number of electron 920.0000011 magnetization
augmentation part 141.1984910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.7976 2.3737 1.4717 1.4717 1.3240 1.3240 0.9429 0.9429 0.7339 0.6367
0.5747
free energy = -0.635982689893E+03 energy without entropy= -0.635982689893E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5861
total energy-change (2. order) :-0.1701061E-05 (-0.1413284E-07)
number of electron 920.0000011 magnetization
augmentation part 141.1985247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.7906 2.7906 1.4487 1.4487 1.4028 1.4028 0.9643 0.9643 0.8176 0.8176
0.6197 0.5726
free energy = -0.635982691594E+03 energy without entropy= -0.635982691594E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5111
total energy-change (2. order) :-0.1773878E-05 (-0.6136200E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1985349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.9760 2.5704 1.4031 1.4031 1.5145 1.5145 1.1335 1.1335 0.9442 0.9442
0.7436 0.6109 0.5660
free energy = -0.635982693368E+03 energy without entropy= -0.635982693368E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.1350054E-05 (-0.2453203E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1985280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
3.2646 2.2874 2.1261 1.4290 1.4290 1.3297 1.3297 1.1106 1.0009 1.0009
0.7645 0.7645 0.6103 0.5653
free energy = -0.635982694718E+03 energy without entropy= -0.635982694718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3667
total energy-change (2. order) :-0.1663968E-05 (-0.2228054E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1985383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
3.6242 2.5168 2.5168 1.4043 1.4043 1.4537 1.4537 1.1008 1.1008 0.8996
0.8996 0.7359 0.6960 0.6068 0.5656
free energy = -0.635982696382E+03 energy without entropy= -0.635982696382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
--------------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.1224456E-05 (-0.1728539E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1985359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
4.1509 2.9203 2.2445 2.2445 1.4132 1.4132 1.3530 1.3530 1.3003 0.9690
0.9690 0.8833 0.7550 0.5649 0.6076 0.6657
free energy = -0.635982697606E+03 energy without entropy= -0.635982697606E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) :-0.8615461E-06 (-0.1518137E-08)
number of electron 920.0000011 magnetization
augmentation part 141.1985346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
5.9533 2.9029 2.3466 2.1384 1.4089 1.4089 1.4046 1.4046 1.1644 1.0245
1.0245 0.8962 0.8962 0.7723 0.5645 0.6075 0.6390
free energy = -0.635982698468E+03 energy without entropy= -0.635982698468E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2845
total energy-change (2. order) :-0.3105961E-06 (-0.7142395E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1985363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
7.2088 3.0603 2.4651 2.0626 1.4001 1.4001 1.5602 1.5602 1.3089 1.3089
0.9870 0.9297 0.9297 0.7436 0.7436 0.5646 0.6495 0.6046
free energy = -0.635982698779E+03 energy without entropy= -0.635982698779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2514
total energy-change (2. order) :-0.1375447E-06 (-0.6088436E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1985375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
7.7683 3.2017 2.4144 2.4144 1.4017 1.4017 1.5229 1.5229 1.3660 1.3660
0.9146 0.9146 0.9663 0.8253 0.8253 0.5645 0.6746 0.6050 0.6398
free energy = -0.635982698916E+03 energy without entropy= -0.635982698916E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2380
total energy-change (2. order) :-0.4972389E-07 (-0.5255523E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1985368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
8.1706 3.2284 2.6023 2.6023 1.6287 1.6287 1.4000 1.4000 1.3451 1.3451
1.0779 1.0779 0.9336 0.9336 0.8166 0.7899 0.6678 0.5645 0.6105 0.5993
free energy = -0.635982698966E+03 energy without entropy= -0.635982698966E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2117
total energy-change (2. order) :-0.2508750E-07 (-0.3988299E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1985366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
8.3567 3.5316 2.8443 2.4321 1.4006 1.4006 1.7039 1.5608 1.5608 1.3843
1.3843 1.0032 0.9177 0.9177 0.8246 0.8246 0.7448 0.6477 0.6081 0.5648
0.5798
free energy = -0.635982698991E+03 energy without entropy= -0.635982698991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1958
total energy-change (2. order) :-0.1798617E-07 (-0.4539954E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1985364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
8.2458 3.8777 2.8782 2.4686 2.4686 1.3998 1.3998 1.5279 1.5279 1.2743
1.2743 1.0481 0.9645 0.9645 0.9242 0.9242 0.7672 0.6535 0.6535 0.6065
0.5654 0.5611
free energy = -0.635982699009E+03 energy without entropy= -0.635982699009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1714
total energy-change (2. order) :-0.4612957E-08 (-0.3229985E-09)
number of electron 920.0000011 magnetization
augmentation part 141.1985364 magnetization
free energy = -0.635982699014E+03 energy without entropy= -0.635982699014E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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E-fermi : -0.3016 XC(G=0): -4.8207 alpha+bet : -5.1078
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545 3.2698 0.00000
546 3.3076 0.00000
547 3.3431 0.00000
548 3.3905 0.00000
549 3.4197 0.00000
550 3.4598 0.00000
551 3.5081 0.00000
552 3.5502 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.296 47.428 -0.000 0.045 -0.000 -0.000 0.061 -0.001
47.428 54.473 -0.000 0.051 -0.001 -0.000 0.070 -0.001
-0.000 -0.000 8.545 0.000 0.000 11.577 0.000 0.000
0.045 0.051 0.000 8.543 -0.000 0.000 11.575 -0.001
-0.000 -0.001 0.000 -0.000 8.544 0.000 -0.001 11.577
-0.000 -0.000 11.577 0.000 0.000 15.706 0.000 0.000
0.061 0.070 0.000 11.575 -0.001 0.000 15.703 -0.001
-0.001 -0.001 0.000 -0.001 11.577 0.000 -0.001 15.706
total augmentation occupancy for first ion, spin component: 1
13.151 -8.897 -0.006 4.596 -0.204 0.001 -1.644 0.088
-8.897 6.963 0.005 -3.992 0.170 -0.001 1.286 -0.068
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4.596 -3.992 -0.001 3.942 -0.068 0.000 -1.181 0.033
-0.204 0.170 0.002 -0.068 3.633 -0.001 0.034 -1.066
0.001 -0.001 -1.055 0.000 -0.001 0.371 -0.000 0.000
-1.644 1.286 0.000 -1.181 0.034 -0.000 0.424 -0.013
0.088 -0.068 -0.001 0.033 -1.066 0.000 -0.013 0.363
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.26428
E6 (eV) : -16.5933
E8 (eV) : -12.6710
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 486910.07643487116.92278************ -0.00035 11.20201 -0.54160
Hartree506584.94245506728.45437************ -0.00119 7.69644 -0.22867
E(xc) -4069.39892 -4068.36522 -4078.25396 0.00002 0.06416 -0.00020
Local ************************************ 0.00143 -18.50517 0.74778
n-local 5141.61860 5125.88220 5208.30105 0.00042 -1.48526 -0.01877
augment 2634.39090 2651.80671 2611.92134 0.00003 0.72182 -0.00068
Kinetic 12342.19415 12425.88630 12480.51531 -0.00044 0.77162 0.01352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.98005 -29.77522 -20.35011 -0.00001 0.00811 -0.00001
-------------------------------------------------------------------------------------
Total -38.95269 10.62533 -13.70322 -0.00009 0.47373 -0.02863
in kB -13.89638 3.79059 -4.88863 -0.00003 0.16900 -0.01021
external pressure = -5.00 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.309E+01 -.192E+01 -.925E+03 -.363E+01 0.196E+01 0.928E+03 0.530E+00 -.336E-01 -.342E+01 0.552E-07 0.206E-07 -.411E-06
-.187E+00 0.445E+01 -.831E+03 0.168E+00 -.505E+01 0.828E+03 0.294E-01 0.599E+00 0.330E+01 -.490E-07 0.118E-06 -.263E-06
0.831E-01 -.255E+01 -.921E+03 -.111E+00 0.256E+01 0.924E+03 0.277E-01 0.633E-02 -.297E+01 -.933E-07 -.776E-07 -.808E-06
0.477E-01 0.433E+01 -.834E+03 -.456E-01 -.489E+01 0.830E+03 -.244E-02 0.547E+00 0.357E+01 0.354E-07 0.361E-07 -.135E-06
-.310E+01 -.186E+01 -.924E+03 0.367E+01 0.191E+01 0.928E+03 -.548E+00 -.375E-01 -.341E+01 0.914E-07 0.740E-07 -.249E-06
-----------------------------------------------------------------------------------------------
-.521E+01 0.698E+00 0.789E+00 0.239E-12 -.702E-13 -.185E-10 0.521E+01 -.698E+00 -.788E+00 0.196E-05 0.161E-05 -.113E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71576 1.52811 10.32378 -0.000058 0.000554 0.037552
1.88166 0.00399 10.34195 -0.014391 0.007156 0.011404
4.72068 1.52214 13.49503 -0.006531 0.022150 -0.140054
1.90231 0.01324 13.49160 -0.021786 -0.036047 -0.034934
10.38127 1.52781 10.35395 0.005035 0.007288 0.016019
7.56291 0.00424 10.33744 -0.012620 -0.005699 0.020771
10.38809 1.52731 13.51647 -0.005149 0.005264 -0.100321
7.53658 0.01407 13.48835 -0.000165 -0.041110 -0.047630
4.72020 4.57105 10.32318 -0.013112 0.009775 0.037611
1.88708 3.05101 10.34242 -0.023728 -0.003842 0.013187
4.71864 4.58745 13.48449 -0.004743 -0.056797 -0.090806
1.90521 3.04676 13.48523 -0.037616 0.015636 0.007232
10.38380 4.57250 10.35547 -0.004816 -0.015662 0.006068
7.56127 3.05109 10.33717 -0.001943 -0.000991 0.009100
10.38797 4.57424 13.51416 -0.008342 -0.014045 -0.085088
7.53284 3.04633 13.48127 0.012855 0.018726 -0.013018
4.72706 7.61615 10.32037 -0.011358 0.011681 0.031612
1.87191 6.09603 10.34013 0.013841 -0.003308 0.016830
4.71540 7.62412 13.45876 -0.004089 -0.024505 0.041112
1.89864 6.08778 13.50030 0.001073 0.035392 -0.091344
10.38788 7.61733 10.35791 -0.017936 -0.004438 -0.008643
7.56472 6.09509 10.33783 -0.024324 0.019818 0.035474
10.38834 7.61851 13.50723 -0.015171 -0.006821 -0.043508
7.54239 6.08723 13.49869 -0.019424 0.037197 -0.095068
4.72477 10.66557 10.32178 -0.018027 -0.022235 0.035644
1.86401 9.13995 10.33792 0.044594 -0.000022 0.027806
4.71649 10.64718 13.46987 -0.003671 0.058903 -0.018553
1.89670 9.14317 13.50538 0.015488 -0.014844 -0.124888
10.38642 10.66321 10.35706 -0.014112 0.012761 -0.004043
7.56552 9.14056 10.33803 -0.029134 -0.012991 0.043841
10.38805 10.66077 13.51043 -0.012202 0.015561 -0.062202
7.54637 9.14335 13.50538 -0.032067 -0.014744 -0.124015
0.92092 1.52822 11.91929 0.024126 -0.003938 0.098116
3.75864 0.00543 11.90495 -0.006836 0.002413 0.053924
6.57756 1.52684 11.89962 0.066418 0.000824 0.125593
9.41940 0.00657 11.93159 0.014465 -0.003656 0.078377
0.92166 4.57180 11.92309 0.014351 0.006137 0.091080
3.76362 3.05020 11.90999 -0.028603 0.001732 0.034690
6.58230 4.57518 11.90397 0.046534 -0.005795 0.096043
9.41976 3.04981 11.93241 0.002834 0.000968 0.058643
0.92364 7.61734 11.93005 -0.019048 -0.000351 0.076582
3.75132 6.09546 11.89609 0.021747 -0.015624 0.078761
6.59322 7.61862 11.91166 0.002498 -0.004579 0.017201
9.41890 6.09386 11.92997 0.030506 0.005076 0.107602
0.92274 10.66346 11.92735 -0.002978 -0.001887 0.082555
3.74645 9.13992 11.88906 0.036651 0.011776 0.093260
6.58860 10.66020 11.90877 0.020382 0.009528 0.052830
9.41856 9.14075 11.92860 0.040058 -0.002421 0.126949
2.84416 1.23010 18.18630 -0.010162 0.017245 -0.024256
0.95014 3.27301 20.73494 0.002392 -0.000795 0.019256
6.61098 1.23015 18.18573 0.009149 0.017201 -0.020233
4.72745 3.27512 20.73810 0.000348 0.006599 0.018251
10.39319 1.23350 18.18259 0.001527 -0.004640 -0.012247
8.50463 3.27299 20.73521 -0.002606 -0.000326 0.019125
2.83758 5.29423 18.18883 -0.000346 -0.001462 -0.027101
0.94446 7.33250 20.73580 -0.001562 -0.000409 0.017718
6.61713 5.29419 18.18905 0.000937 -0.001142 -0.028530
4.72731 7.33512 20.73687 -0.000360 0.008623 0.017278
10.39362 5.28427 18.17627 -0.000051 0.031513 0.000876
8.51043 7.33251 20.73569 0.001973 -0.000307 0.019051
2.83059 9.34945 18.19084 0.005474 0.014886 -0.029807
0.94749 11.39517 20.73539 0.001257 0.006845 0.018218
6.62364 9.34958 18.19188 -0.003034 0.014612 -0.037150
4.72736 11.39020 20.73763 -0.000090 -0.009868 0.017318
10.39406 9.35389 18.17177 -0.002116 -0.002985 0.004734
8.50734 11.39518 20.73549 -0.000962 0.006397 0.018844
0.91600 3.31899 16.81362 0.028293 -0.018879 0.013923
2.83916 1.24326 22.18394 0.000053 0.004638 -0.223284
4.72824 3.28617 16.79964 -0.002010 -0.014638 0.039336
6.61563 1.24318 22.18389 0.000271 0.004911 -0.222807
8.53839 3.31833 16.81493 -0.027567 -0.021334 0.007123
10.39374 1.24381 22.18504 -0.000153 0.003986 -0.219562
0.94509 7.37811 16.78462 0.010380 -0.014239 0.058357
2.84008 5.30386 22.18412 0.003703 0.004495 -0.222191
4.72699 7.34545 16.86685 0.000024 -0.017828 -0.078844
6.61483 5.30405 22.18404 -0.003551 0.003994 -0.222141
8.51093 7.37751 16.77870 -0.010236 -0.015375 0.071971
10.39361 5.30257 22.18484 0.000017 0.004876 -0.220831
0.93034 11.40639 16.79980 0.019540 -0.017441 0.039630
2.84081 9.36324 22.18412 0.006848 0.004785 -0.221690
4.72770 11.46920 16.83104 -0.001178 -0.032854 -0.027212
6.61418 9.36312 22.18401 -0.006779 0.004966 -0.222039
8.52478 11.40765 16.79738 -0.018894 -0.013223 0.043167
10.39351 9.36405 22.18459 0.000163 0.005643 -0.221730
2.84033 3.27857 19.40550 -0.006416 -0.008244 0.169844
0.94877 1.24456 19.50780 -0.012532 0.008880 -0.029013
6.61460 3.27851 19.40540 0.006595 -0.007111 0.171400
4.72747 1.24619 19.50765 0.000043 0.013151 -0.032249
10.39361 3.28062 19.40942 0.000013 -0.003469 0.171220
8.50609 1.24452 19.50853 0.012125 0.008497 -0.031568
2.83531 7.33846 19.40631 -0.016232 -0.009889 0.184829
0.95230 5.30573 19.50777 -0.014187 0.010505 -0.033567
6.61967 7.33835 19.40618 0.016838 -0.008826 0.183211
4.72740 5.30309 19.50877 0.000043 0.002840 -0.025585
10.39357 7.34132 19.40832 -0.000348 -0.004589 0.144889
8.50260 5.30579 19.50769 0.013872 0.011171 -0.033330
2.83813 11.40039 19.40572 -0.009490 -0.004700 0.175897
0.95469 9.36432 19.50712 -0.016676 0.009438 -0.036264
6.61685 11.40052 19.40555 0.010016 -0.006750 0.175944
4.72738 9.36594 19.51014 0.000075 0.011979 -0.021580
10.39358 11.39650 19.40879 -0.000338 -0.010291 0.158265
8.50024 9.36429 19.50638 0.016429 0.008975 -0.034219
-----------------------------------------------------------------------------------
total drift: -0.001816 0.000018 0.000697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.2469749692 eV
energy without entropy= -665.2469749692 energy(sigma->0) = -665.24697497
d Force = 0.1822268E-01[ 0.100E-03, 0.363E-01] d Energy = 0.1823321E-01-0.105E-04
d Force = 0.1741304E+03[ 0.174E+03, 0.174E+03] d Ewald = 0.1741307E+03-0.314E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5648
total energy-change (2. order) : 0.1184900E-01 (-0.7231615E+00)
number of electron 920.0000010 magnetization
augmentation part 141.1916614 magnetization
free energy = -0.635970850009E+03 energy without entropy= -0.635970850009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6649
total energy-change (2. order) :-0.2819373E-01 (-0.3326721E-01)
number of electron 920.0000010 magnetization
augmentation part 141.2030037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
1.0603
free energy = -0.635999043743E+03 energy without entropy= -0.635999043743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7814
total energy-change (2. order) :-0.7985439E-02 (-0.8512828E-02)
number of electron 920.0000010 magnetization
augmentation part 141.2000516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
0.7436 0.7436
free energy = -0.636007029182E+03 energy without entropy= -0.636007029182E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7197
total energy-change (2. order) : 0.3721472E-03 (-0.6291060E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2011436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
1.2729 1.2729 0.7087
free energy = -0.636006657035E+03 energy without entropy= -0.636006657035E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5968
total energy-change (2. order) : 0.1005648E-02 (-0.3797134E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2003371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
1.6184 1.6184 0.8654 0.7311
free energy = -0.636005651386E+03 energy without entropy= -0.636005651386E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6279
total energy-change (2. order) :-0.3085850E-03 (-0.4112582E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2021288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
1.5885 1.5885 1.0072 1.0072 0.7305
free energy = -0.636005959971E+03 energy without entropy= -0.636005959971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6631
total energy-change (2. order) : 0.1895908E-03 (-0.3548046E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2016067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
2.5720 1.4540 1.4540 1.2116 0.7387 0.7387
free energy = -0.636005770380E+03 energy without entropy= -0.636005770380E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6306
total energy-change (2. order) : 0.4243807E-04 (-0.1046188E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2014979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.5488 1.3985 1.3985 1.0424 0.8193 0.8193 0.6399
free energy = -0.636005727942E+03 energy without entropy= -0.636005727942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6642
total energy-change (2. order) : 0.1003634E-04 (-0.5603431E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2017725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
2.3928 1.4571 1.4571 1.1657 1.1657 1.0147 0.6883 0.6099
free energy = -0.636005717906E+03 energy without entropy= -0.636005717906E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7118
total energy-change (2. order) :-0.2342218E-05 (-0.3516062E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2018790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.9878 1.3427 1.3427 1.4874 1.4874 1.2443 0.7702 0.7702 0.6023
free energy = -0.636005720248E+03 energy without entropy= -0.636005720248E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6583
total energy-change (2. order) :-0.1066775E-04 (-0.8293266E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2019192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.6569 1.3595 1.3595 1.7213 1.2652 1.2652 0.9287 0.9287 0.7012 0.6018
free energy = -0.636005730916E+03 energy without entropy= -0.636005730916E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7270
total energy-change (2. order) :-0.2834728E-05 (-0.2155343E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2019586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.2807 2.2807 1.4062 1.4062 1.3580 1.3580 0.9642 0.9642 0.6571 0.6020
0.6020
free energy = -0.636005733750E+03 energy without entropy= -0.636005733750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5860
total energy-change (2. order) :-0.3062538E-05 (-0.5124799E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2019375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
3.1438 2.5357 1.3863 1.3863 1.4291 1.4291 0.9510 0.9510 0.7840 0.7840
0.6355 0.5921
free energy = -0.636005736813E+03 energy without entropy= -0.636005736813E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5915
total energy-change (2. order) :-0.6444039E-05 (-0.1047886E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2019249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.9090 2.3735 1.5761 1.5761 1.2922 1.2922 1.1424 1.1424 0.8524 0.8524
0.7216 0.6132 0.5856
free energy = -0.636005743257E+03 energy without entropy= -0.636005743257E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5732
total energy-change (2. order) :-0.1311477E-05 (-0.1341148E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2019561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
3.1818 2.1121 1.7219 1.7219 1.3465 1.3465 1.2686 1.2686 0.9647 0.8383
0.7107 0.7107 0.5830 0.6203
free energy = -0.636005744569E+03 energy without entropy= -0.636005744569E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5504
total energy-change (2. order) :-0.3838824E-05 (-0.2235982E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2019477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
4.7199 2.2425 2.2425 1.4604 1.4604 1.3262 1.3262 1.2189 1.2189 0.8728
0.8728 0.6911 0.6911 0.6190 0.5796
free energy = -0.636005748407E+03 energy without entropy= -0.636005748407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4882
total energy-change (2. order) :-0.3910551E-05 (-0.1398149E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2019412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
4.3096 2.3803 2.3803 1.5936 1.5936 1.3342 1.3342 1.3074 1.3074 0.8971
0.8971 0.7589 0.7589 0.7305 0.6163 0.5803
free energy = -0.636005752318E+03 energy without entropy= -0.636005752318E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3607
total energy-change (2. order) :-0.8293864E-06 (-0.1945111E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2019515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
5.3372 2.7968 2.0433 2.0433 1.3477 1.3477 1.4647 1.4647 1.0635 1.0635
1.0659 0.8109 0.8109 0.7316 0.7316 0.6137 0.5792
free energy = -0.636005753147E+03 energy without entropy= -0.636005753147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
--------------------------------------------
eigenvalue-minimisations : 4444
total energy-change (2. order) :-0.1263688E-05 (-0.5705177E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2019594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
5.9905 2.9235 1.8069 1.8069 1.6772 1.6772 1.3469 1.3469 1.2962 1.2962
0.9399 0.8818 0.8818 0.7184 0.7184 0.6652 0.6125 0.5787
free energy = -0.636005754411E+03 energy without entropy= -0.636005754411E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.3756431E-06 (-0.6998165E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2019582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
6.3991 3.1026 2.4192 2.2043 2.2043 1.3488 1.3488 1.4150 1.4150 1.2276
1.0001 0.9270 0.9270 0.7597 0.7597 0.7557 0.5789 0.6136 0.6514
free energy = -0.636005754787E+03 energy without entropy= -0.636005754787E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 21) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 54
--------------------------------------------
eigenvalue-minimisations : 2771
total energy-change (2. order) :-0.3810419E-06 (-0.7882294E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2019587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
7.5538 3.7881 2.6207 2.0017 2.0017 1.3458 1.3458 1.4627 1.4627 1.1280
1.1280 1.0459 0.9269 0.9269 0.7370 0.7370 0.7277 0.5784 0.6124 0.6372
free energy = -0.636005755168E+03 energy without entropy= -0.636005755168E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 22) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 48
--------------------------------------------
eigenvalue-minimisations : 2534
total energy-change (2. order) :-0.8757343E-07 (-0.5313513E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2019603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
8.0113 4.1317 2.5540 1.3452 1.3452 1.9110 1.9110 1.4514 1.4514 1.5319
1.5319 0.9271 0.9271 0.9721 0.7700 0.7700 0.7179 0.7179 0.5790 0.6088
0.6238
free energy = -0.636005755255E+03 energy without entropy= -0.636005755255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.2197339E-07 (-0.4536016E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2019604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
8.3841 4.7163 2.5816 2.5816 1.8200 1.8200 1.3447 1.3447 1.4561 1.4561
1.2973 1.0287 1.0287 0.9256 0.8439 0.8439 0.7219 0.7219 0.6965 0.5786
0.6197 0.6059
free energy = -0.636005755277E+03 energy without entropy= -0.636005755277E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.6068149E-08 (-0.4455921E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2019604 magnetization
free energy = -0.636005755283E+03 energy without entropy= -0.636005755283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0675 2 -92.0702 3 -92.0734 4 -92.0689 5 -92.0774
6 -92.0660 7 -92.0850 8 -92.0704 9 -92.0649 10 -92.0687
11 -92.0705 12 -92.0646 13 -92.0766 14 -92.0635 15 -92.0800
16 -92.0669 17 -92.0572 18 -92.0721 19 -92.0614 20 -92.0754
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.27792
E6 (eV) : -16.6012
E8 (eV) : -12.6767
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 487344.69475487461.51333************ 0.00186 13.45592 0.11824
Hartree506981.97846507079.78709************ -0.00023 8.83268 -0.04260
E(xc) -4069.67204 -4068.79391 -4078.67890 0.00002 0.06658 -0.00076
Local ************************************ -0.00162 -21.91285 -0.11096
n-local 5143.74775 5125.49804 5209.08809 0.00044 -1.35811 0.04733
augment 2634.60788 2651.68585 2611.74173 0.00002 0.70051 -0.01010
Kinetic 12341.62286 12427.89806 12484.56325 -0.00044 0.69319 0.07504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -29.99405 -29.78792 -20.33222 -0.00001 0.00797 -0.00001
-------------------------------------------------------------------------------------
Total -37.04775 11.37056 -10.89603 0.00005 0.48589 0.07617
in kB -13.21679 4.05645 -3.88716 0.00002 0.17334 0.02717
external pressure = -4.35 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.501E+01 0.732E+00 0.126E+01 -.297E-12 -.203E-12 0.944E-11 0.501E+01 -.732E+00 -.126E+01 0.177E-04 -.130E-05 -.473E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71631 1.52816 10.32533 0.005109 -0.000073 0.043392
1.88149 0.00425 10.34288 -0.035350 0.002513 0.024108
4.72130 1.52327 13.48942 -0.024954 0.015819 -0.048398
1.90194 0.01136 13.49140 -0.019594 -0.020846 0.014352
10.38212 1.52816 10.35482 -0.007482 -0.000115 0.039387
7.56318 0.00393 10.33886 -0.020583 0.005867 0.022592
10.38889 1.52762 13.51277 -0.020204 0.004494 -0.014055
7.53759 0.01184 13.48752 -0.007963 -0.028020 0.019066
4.72018 4.57147 10.32496 -0.009315 0.001921 0.031680
1.88666 3.05086 10.34367 -0.052597 -0.001484 0.017523
4.71926 4.58451 13.48145 -0.016729 -0.039076 -0.022778
1.90398 3.04758 13.48717 -0.028432 0.008795 0.031229
10.38422 4.57172 10.35606 -0.018802 0.001239 0.033859
7.56194 3.05106 10.33821 -0.020630 -0.003432 0.020382
10.38855 4.57342 13.51130 -0.018096 -0.011518 -0.000742
7.53451 3.04736 13.48225 0.004070 0.011702 0.039589
4.72725 7.61670 10.32246 -0.036340 0.003137 0.018200
1.87279 6.09595 10.34102 -0.005215 -0.001145 0.038089
4.71596 7.62282 13.46251 -0.009248 -0.013742 0.023420
1.89955 6.08960 13.49719 -0.008915 0.021003 -0.011437
10.38776 7.61709 10.35827 -0.039581 0.001498 0.021159
7.56458 6.09607 10.33975 -0.018644 -0.002617 0.026292
10.38849 7.61812 13.50662 -0.016129 -0.004810 0.036670
7.54247 6.08922 13.49539 -0.028412 0.028632 -0.014057
4.72459 10.66455 10.32379 -0.026197 -0.004989 0.021230
1.86616 9.13992 10.33914 0.018520 0.000121 0.050542
4.71709 10.65029 13.47057 -0.010331 0.036953 0.006324
1.89844 9.14242 13.50051 -0.004455 -0.008882 -0.027222
10.38646 10.66387 10.35743 -0.031662 -0.002679 0.026444
7.56523 9.13993 10.34021 -0.016403 0.000224 0.029654
10.38838 10.66169 13.50882 -0.016296 0.011788 0.019641
7.54585 9.14257 13.50057 -0.043457 -0.012323 -0.036528
0.92097 1.52813 11.92266 0.038021 0.002539 0.013444
3.75676 0.00524 11.90555 0.021644 -0.002271 0.016052
6.57972 1.52699 11.90381 0.051952 0.004235 0.009414
9.41817 0.00627 11.93376 0.044658 -0.001570 -0.015775
0.92106 4.57186 11.92593 0.035023 -0.003409 -0.001341
3.76021 3.05040 11.90960 0.014307 -0.001412 0.011034
6.58314 4.57465 11.90664 0.040411 -0.006486 0.010547
9.41779 3.04991 11.93371 0.044769 0.000789 -0.010766
0.92098 7.61725 11.93184 0.035937 0.000832 -0.026965
3.75147 6.09509 11.89806 0.035736 0.013418 0.038152
6.59083 7.61834 11.91055 0.016746 0.000047 0.038463
9.41866 6.09423 11.93346 0.046182 0.001412 -0.019806
0.92105 10.66358 11.92957 0.034009 0.000105 -0.017768
3.74771 9.14030 11.89194 0.049425 -0.009960 0.061282
6.58758 10.66085 11.90933 0.026651 0.002261 0.021535
9.41892 9.14057 11.93299 0.048353 -0.000617 -0.021062
2.84357 1.23088 18.18754 -0.004248 0.013881 -0.016368
0.95030 3.27297 20.73294 -0.003223 0.000422 0.071979
6.61150 1.23092 18.18718 0.003947 0.013808 -0.013760
4.72747 3.27551 20.73611 -0.000020 0.002863 0.070396
10.39328 1.23314 18.18442 0.000803 0.000733 -0.010974
8.50445 3.27297 20.73322 0.003386 0.000641 0.071803
2.83750 5.29403 18.18995 -0.000657 0.002896 -0.018374
0.94430 7.33247 20.73373 0.001546 0.001029 0.070919
6.61725 5.29401 18.19009 0.000791 0.003242 -0.018569
4.72729 7.33561 20.73485 0.000378 0.004548 0.068917
10.39361 5.28576 18.17873 0.000323 0.022502 -0.002562
8.51061 7.33249 20.73368 -0.001846 0.000992 0.072048
2.83079 9.35010 18.19183 0.000857 0.012560 -0.019350
0.94754 11.39559 20.73334 -0.000240 0.002887 0.070836
6.62358 9.35021 18.19247 0.000001 0.012193 -0.022684
4.72736 11.38963 20.73560 0.000217 -0.003079 0.068630
10.39393 9.35362 18.17442 -0.000443 0.002519 -0.002078
8.50731 11.39556 20.73347 0.000209 0.002807 0.071276
0.91722 3.31812 16.81703 0.027752 -0.020260 0.010543
2.83918 1.24350 22.17290 -0.000711 0.005025 -0.194373
4.72814 3.28529 16.80428 -0.001846 -0.013920 0.030547
6.61562 1.24343 22.17288 0.001000 0.005320 -0.193967
8.53720 3.31733 16.81799 -0.027100 -0.022084 0.004636
10.39373 1.24402 22.17420 -0.000135 0.004487 -0.190651
0.94557 7.37748 16.79014 0.011819 -0.016341 0.046729
2.84029 5.30409 22.17314 0.002529 0.004918 -0.193355
4.72698 7.34441 16.86578 0.000306 -0.016990 -0.065067
6.61463 5.30426 22.17305 -0.002383 0.004382 -0.193231
8.51046 7.37682 16.78489 -0.012051 -0.017100 0.058178
10.39361 5.30282 22.17393 0.000018 0.005271 -0.191962
0.93120 11.40537 16.80445 0.020082 -0.016404 0.031154
2.84118 9.36348 22.17316 0.005482 0.005017 -0.192754
4.72764 11.46783 16.83243 -0.000975 -0.033726 -0.023440
6.61381 9.36337 22.17304 -0.005413 0.005209 -0.192909
8.52396 11.40686 16.80220 -0.019652 -0.013339 0.033991
10.39352 9.36434 22.17363 0.000159 0.005908 -0.192933
2.84005 3.27818 19.41341 -0.006932 -0.002463 0.081625
0.94813 1.24504 19.50492 -0.007666 0.005034 -0.023003
6.61490 3.27817 19.41339 0.007099 -0.001326 0.082506
4.72748 1.24690 19.50457 -0.000332 0.007091 -0.027718
10.39361 3.28053 19.41739 -0.000152 -0.001351 0.082712
8.50670 1.24499 19.50553 0.007778 0.005055 -0.024512
2.83444 7.33798 19.41498 -0.005345 -0.002710 0.088980
0.95161 5.30630 19.50464 -0.009124 0.006140 -0.024947
6.62058 7.33792 19.41478 0.005484 -0.001660 0.087298
4.72739 5.30328 19.50608 0.000369 0.001684 -0.025180
10.39355 7.34119 19.41495 0.000023 -0.003606 0.068726
8.50327 5.30639 19.50457 0.008646 0.006157 -0.024897
2.83765 11.40023 19.41393 -0.005129 -0.001595 0.084381
0.95388 9.36484 19.50381 -0.009270 0.005177 -0.025488
6.61736 11.40027 19.41377 0.005319 -0.003639 0.084067
4.72737 9.36660 19.50773 0.000890 0.005196 -0.025411
10.39356 11.39594 19.41610 -0.000078 -0.000961 0.076287
8.50105 9.36478 19.50318 0.008252 0.005096 -0.024696
-----------------------------------------------------------------------------------
total drift: -0.001875 0.000068 0.001149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.2836720437 eV
energy without entropy= -665.2836720437 energy(sigma->0) = -665.28367204
d Force = 0.3662202E-01[ 0.276E-01, 0.457E-01] d Energy = 0.3669707E-01-0.751E-04
d Force =-0.3622220E+03[-0.362E+03,-0.362E+03] d Ewald =-0.3622223E+03 0.366E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.036697 1 .order -0.036622 -0.045667 -0.027578
(g-gl).g = 0.480E-01 g.g = 0.496E-01 gl.gl = 0.391E+00
g(Force) = 0.496E-01 g(Stress)= 0.000E+00 ortho =-0.389E-03
gamma = 0.12255
trial = 0.92225
opt step = 2.32827 (harmonic = 2.32827) maximal distance =0.02189503
next E = -665.304619 (d E = -0.05764)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.8112447E-01 (-0.1681071E+01)
number of electron 920.0000007 magnetization
augmentation part 141.1930534 magnetization
free energy = -0.635924630804E+03 energy without entropy= -0.635924630804E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6658
total energy-change (2. order) :-0.6573034E-01 (-0.7750444E-01)
number of electron 920.0000007 magnetization
augmentation part 141.2107849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
1.0604
free energy = -0.635990361141E+03 energy without entropy= -0.635990361141E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7799
total energy-change (2. order) :-0.1843823E-01 (-0.1971677E-01)
number of electron 920.0000007 magnetization
augmentation part 141.2050403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
0.7389 0.7389
free energy = -0.636008799373E+03 energy without entropy= -0.636008799373E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7164
total energy-change (2. order) : 0.8285502E-03 (-0.1443093E-02)
number of electron 920.0000007 magnetization
augmentation part 141.2064154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
1.2583 1.2583 0.7122
free energy = -0.636007970823E+03 energy without entropy= -0.636007970823E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6022
total energy-change (2. order) : 0.2343642E-02 (-0.8601792E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2049313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
1.6109 1.6109 0.8754 0.7297
free energy = -0.636005627181E+03 energy without entropy= -0.636005627181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6279
total energy-change (2. order) :-0.6964549E-03 (-0.9751080E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2075931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.5828 1.5828 0.9806 0.9806 0.7364
free energy = -0.636006323636E+03 energy without entropy= -0.636006323636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6675
total energy-change (2. order) : 0.4246907E-03 (-0.7930970E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2067467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
2.5739 1.4464 1.4464 1.2070 0.7385 0.7385
free energy = -0.636005898945E+03 energy without entropy= -0.636005898945E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6307
total energy-change (2. order) : 0.1295853E-03 (-0.2457443E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2065298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.5403 1.3938 1.3938 1.0437 0.8153 0.8153 0.6471
free energy = -0.636005769360E+03 energy without entropy= -0.636005769360E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6692
total energy-change (2. order) : 0.2085908E-04 (-0.1292247E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2069688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.3873 1.4560 1.4560 1.1553 1.1553 1.0089 0.6937 0.6056
free energy = -0.636005748501E+03 energy without entropy= -0.636005748501E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7103
total energy-change (2. order) :-0.4510337E-05 (-0.8045730E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2071266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
2.9685 1.3442 1.3442 1.4876 1.4876 1.2143 0.7696 0.7696 0.6019
free energy = -0.636005753011E+03 energy without entropy= -0.636005753011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6518
total energy-change (2. order) :-0.1923564E-04 (-0.1831677E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2071849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
2.6636 1.3561 1.3561 1.6647 1.2731 1.2731 0.9298 0.9298 0.7050 0.6006
free energy = -0.636005772247E+03 energy without entropy= -0.636005772247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7668
total energy-change (2. order) :-0.5723792E-05 (-0.5491387E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2072507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.3663 2.1160 1.4027 1.4027 1.3581 1.3581 0.9670 0.9670 0.6662 0.5933
0.5933
free energy = -0.636005777971E+03 energy without entropy= -0.636005777971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6031
total energy-change (2. order) :-0.5383932E-05 (-0.1088767E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2072097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
3.0499 2.5836 1.3825 1.3825 1.4285 1.4285 0.9469 0.9469 0.7796 0.7796
0.6321 0.5896
free energy = -0.636005783355E+03 energy without entropy= -0.636005783355E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5946
total energy-change (2. order) :-0.1188891E-04 (-0.2326671E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2071995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.8192 2.4517 1.5590 1.5590 1.2783 1.2783 1.1114 1.1114 0.8567 0.8567
0.7222 0.6094 0.5809
free energy = -0.636005795243E+03 energy without entropy= -0.636005795243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6164
total energy-change (2. order) :-0.2102985E-05 (-0.2996025E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2072355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
3.1121 2.1951 1.7062 1.7062 1.3365 1.3365 1.2248 1.2248 0.9700 0.8445
0.7116 0.7116 0.6179 0.5787
free energy = -0.636005797346E+03 energy without entropy= -0.636005797346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) :-0.6904287E-05 (-0.4959703E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2072316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
4.6715 2.2292 2.2292 1.4609 1.4609 1.3164 1.3164 1.2141 1.2141 0.8706
0.8706 0.6911 0.6911 0.6160 0.5764
free energy = -0.636005804251E+03 energy without entropy= -0.636005804251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5584
total energy-change (2. order) :-0.7832525E-05 (-0.3423107E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2072148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
4.2020 2.3593 2.3593 1.5899 1.5899 1.3268 1.3268 1.2666 1.2666 0.9149
0.9149 0.7521 0.7521 0.7316 0.6130 0.5767
free energy = -0.636005812083E+03 energy without entropy= -0.636005812083E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) :-0.1296852E-05 (-0.3696939E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2072351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
5.3173 2.7329 1.9717 1.9717 1.3426 1.3426 1.4818 1.4818 1.1169 1.1169
1.0544 0.8032 0.8032 0.7347 0.7347 0.6116 0.5757
free energy = -0.636005813380E+03 energy without entropy= -0.636005813380E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5561
total energy-change (2. order) :-0.2635599E-05 (-0.1447148E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2072454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
5.9794 2.9140 1.6980 1.6980 1.7560 1.7560 1.3407 1.3407 1.2660 1.2660
0.9315 0.8942 0.8942 0.7172 0.7172 0.6541 0.6113 0.5747
free energy = -0.636005816016E+03 energy without entropy= -0.636005816016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3454
total energy-change (2. order) :-0.6668706E-06 (-0.1489908E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2072459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
6.2808 3.0376 2.4029 2.1387 2.1387 1.3433 1.3433 1.4109 1.4109 1.2561
0.9315 0.9315 0.9949 0.7587 0.7587 0.7543 0.5753 0.6115 0.6515
free energy = -0.636005816683E+03 energy without entropy= -0.636005816683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3234
total energy-change (2. order) :-0.7674971E-06 (-0.1260861E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2072447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6217
7.4467 3.6526 2.6255 1.9045 1.9045 1.3397 1.3397 1.4757 1.4757 1.1623
1.1623 1.0221 0.9502 0.9502 0.7370 0.7370 0.7306 0.5748 0.6103 0.6325
free energy = -0.636005817450E+03 energy without entropy= -0.636005817450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.2081506E-06 (-0.6428812E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2072480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
7.9523 4.0150 2.4237 2.4237 1.3389 1.3389 1.6682 1.6682 1.4331 1.4331
1.3970 0.9421 0.9421 0.9788 0.7609 0.7609 0.7222 0.7222 0.5753 0.6093
0.6166
free energy = -0.636005817658E+03 energy without entropy= -0.636005817658E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2533
total energy-change (2. order) :-0.6772461E-07 (-0.4535399E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2072485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
8.2986 4.5806 2.5117 2.5117 1.7871 1.7871 1.3384 1.3384 1.4574 1.4574
1.3266 1.0121 1.0121 0.9358 0.8426 0.8426 0.7172 0.7172 0.6966 0.5751
0.6154 0.6031
free energy = -0.636005817726E+03 energy without entropy= -0.636005817726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2308
total energy-change (2. order) :-0.3052992E-07 (-0.3770460E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2072476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
8.5421 5.0415 2.6859 2.3922 1.9482 1.9482 1.3383 1.3383 1.4612 1.4612
1.1819 1.1819 1.1415 0.9411 0.9411 0.8908 0.7295 0.7295 0.6810 0.6810
0.5743 0.6130 0.5945
free energy = -0.636005817756E+03 energy without entropy= -0.636005817756E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.7334165E-08 (-0.3873225E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2072476 magnetization
free energy = -0.636005817764E+03 energy without entropy= -0.636005817764E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0711 2 -92.0778 3 -92.0831 4 -92.0788 5 -92.0816
6 -92.0740 7 -92.0965 8 -92.0825 9 -92.0716 10 -92.0786
11 -92.0800 12 -92.0732 13 -92.0810 14 -92.0720 15 -92.0921
16 -92.0789 17 -92.0692 18 -92.0770 19 -92.0659 20 -92.0863
21 -92.0809 22 -92.0770 23 -92.0834 24 -92.0870 25 -92.0709
26 -92.0765 27 -92.0734 28 -92.0908 29 -92.0807 30 -92.0787
31 -92.0864 32 -92.0897 33 -72.6355 34 -72.6261 35 -72.6251
36 -72.6395 37 -72.6359 38 -72.6256 39 -72.6269 40 -72.6413
41 -72.6357 42 -72.6263 43 -72.6306 44 -72.6372 45 -72.6359
46 -72.6257 47 -72.6290 48 -72.6356 49-112.3860 50-112.3312
51-112.3854 52-112.3326 53-112.3764 54-112.3314 55-112.3886
56-112.3255 57-112.3892 58-112.3446 59-112.3702 60-112.3249
61-112.3899 62-112.3289 63-112.3917 64-112.3374 65-112.3663
66-112.3287 67 -95.9585 68 -95.7833 69 -95.9522 70 -95.7835
71 -95.9594 72 -95.7875 73 -95.9371 74 -95.7836 75 -95.9940
76 -95.7836 77 -95.9352 78 -95.7876 79 -95.9453 80 -95.7855
81 -95.9783 82 -95.7850 83 -95.9452 84 -95.7843 85 -76.3974
86 -76.3905 87 -76.3975 88 -76.4072 89 -76.3883 90 -76.3903
91 -76.4022 92 -76.3925 93 -76.4020 94 -76.4034 95 -76.3770
96 -76.3925 97 -76.3984 98 -76.3956 99 -76.3983 100 -76.3955
101 -76.3841 102 -76.3959
E-fermi : -0.2529 XC(G=0): -4.8162 alpha+bet : -5.1078
Fermi energy: -0.2528676984
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5967 2.00000
2 -74.5893 2.00000
3 -74.5874 2.00000
4 -74.5869 2.00000
5 -74.5842 2.00000
6 -74.5818 2.00000
7 -74.5813 2.00000
8 -74.5773 2.00000
9 -74.5768 2.00000
10 -74.5762 2.00000
11 -74.5753 2.00000
12 -74.5747 2.00000
13 -74.5709 2.00000
14 -74.5702 2.00000
15 -74.5666 2.00000
16 -74.5651 2.00000
17 -39.0529 2.00000
18 -39.0280 2.00000
19 -39.0280 2.00000
20 -38.9907 2.00000
21 -38.9904 2.00000
22 -38.9760 2.00000
23 -38.9755 2.00000
24 -38.9194 2.00000
25 -38.9192 2.00000
26 -38.9189 2.00000
27 -38.9185 2.00000
28 -38.8994 2.00000
29 -38.8987 2.00000
30 -38.8587 2.00000
31 -38.8581 2.00000
32 -38.8562 2.00000
33 -38.8283 2.00000
34 -38.8274 2.00000
35 -38.8250 2.00000
36 -38.8246 2.00000
37 -38.8208 2.00000
38 -38.8205 2.00000
39 -38.8055 2.00000
40 -38.8053 2.00000
41 -38.8043 2.00000
42 -38.8043 2.00000
43 -38.8032 2.00000
44 -38.8030 2.00000
45 -38.7986 2.00000
46 -38.7861 2.00000
47 -38.7837 2.00000
48 -38.7835 2.00000
49 -38.7831 2.00000
50 -38.7815 2.00000
51 -38.7813 2.00000
52 -38.7772 2.00000
53 -38.7755 2.00000
54 -38.7683 2.00000
55 -38.7682 2.00000
56 -38.7603 2.00000
57 -38.7602 2.00000
58 -38.7599 2.00000
59 -38.7596 2.00000
60 -38.7409 2.00000
61 -38.6540 2.00000
62 -38.6238 2.00000
63 -38.6227 2.00000
64 -38.5923 2.00000
65 -24.3831 2.00000
66 -24.3696 2.00000
67 -24.3689 2.00000
68 -24.3677 2.00000
69 -24.3666 2.00000
70 -24.3630 2.00000
71 -24.3625 2.00000
72 -24.3484 2.00000
73 -24.3477 2.00000
74 -24.3288 2.00000
75 -24.3271 2.00000
76 -24.3262 2.00000
77 -24.3242 2.00000
78 -24.2700 2.00000
79 -24.2693 2.00000
80 -24.2576 2.00000
81 -24.2571 2.00000
82 -24.2205 2.00000
83 -24.2166 2.00000
84 -24.2115 2.00000
85 -24.2109 2.00000
86 -24.2102 2.00000
87 -24.2085 2.00000
88 -24.2067 2.00000
89 -24.2045 2.00000
90 -24.2038 2.00000
91 -24.2012 2.00000
92 -24.2009 2.00000
93 -24.2004 2.00000
94 -24.1990 2.00000
95 -24.1990 2.00000
96 -24.1978 2.00000
97 -24.1959 2.00000
98 -24.1914 2.00000
99 -24.1909 2.00000
100 -24.1898 2.00000
101 -24.1891 2.00000
102 -24.1882 2.00000
103 -24.1859 2.00000
104 -24.1851 2.00000
105 -24.1828 2.00000
106 -24.1805 2.00000
107 -24.1787 2.00000
108 -24.1763 2.00000
109 -24.1727 2.00000
110 -24.1708 2.00000
111 -24.1704 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.29871
E6 (eV) : -16.6132
E8 (eV) : -12.6855
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488007.62124487986.82775************ 0.00518 16.86773 1.08710
Hartree507587.07101507615.21344************ 0.00110 10.55873 0.22869
E(xc) -4070.09384 -4069.45299 -4079.33423 0.00002 0.07022 -0.00157
Local ************************************ -0.00615 -27.07559 -1.37552
n-local 5147.05539 5124.94112 5210.28107 0.00049 -1.16761 0.14535
augment 2634.93663 2651.50083 2611.46467 0.00000 0.66855 -0.02373
Kinetic 12340.78998 12431.00127 12490.80634 -0.00043 0.57107 0.16851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.01554 -29.80728 -20.30443 -0.00001 0.00776 -0.00001
-------------------------------------------------------------------------------------
Total -34.02276 12.55489 -6.57474 0.00021 0.50085 0.22882
in kB -12.13763 4.47896 -2.34554 0.00007 0.17868 0.08163
external pressure = -3.33 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.189E-01 0.381E+01 -.839E+03 -.161E-01 -.438E+01 0.836E+03 -.246E-02 0.576E+00 0.347E+01 0.953E-07 0.695E-06 -.987E-05
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-----------------------------------------------------------------------------------------------
-.469E+01 0.775E+00 0.200E+01 -.197E-12 0.597E-12 0.163E-10 0.468E+01 -.775E+00 -.200E+01 0.171E-04 -.652E-06 -.751E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71714 1.52824 10.32769 0.012540 -0.000923 0.051595
1.88124 0.00465 10.34431 -0.067331 -0.004550 0.043137
4.72225 1.52499 13.48086 -0.054266 0.006006 0.093154
1.90138 0.00850 13.49108 -0.016082 0.002482 0.090120
10.38340 1.52871 10.35614 -0.026434 -0.011234 0.074485
7.56359 0.00345 10.34102 -0.032669 0.023504 0.025204
10.39010 1.52809 13.50714 -0.044198 0.003383 0.119219
7.53914 0.00844 13.48626 -0.020292 -0.008307 0.121920
4.72015 4.57211 10.32767 -0.003634 -0.010206 0.022392
1.88604 3.05064 10.34557 -0.097184 0.002098 0.023551
4.72021 4.58002 13.47681 -0.035579 -0.011823 0.081935
1.90210 3.04884 13.49013 -0.014145 -0.001625 0.068139
10.38487 4.57053 10.35696 -0.039830 0.026587 0.075592
7.56296 3.05102 10.33979 -0.049243 -0.007169 0.037441
10.38944 4.57216 13.50694 -0.033609 -0.007835 0.129506
7.53705 3.04892 13.48373 -0.009460 0.001113 0.120830
4.72755 7.61752 10.32563 -0.075412 -0.009849 -0.002912
1.87413 6.09583 10.34237 -0.034112 0.002182 0.069921
4.71681 7.62083 13.46823 -0.016931 0.002460 -0.003419
1.90094 6.09236 13.49245 -0.024484 -0.001309 0.111771
10.38759 7.61673 10.35882 -0.072354 0.010384 0.066212
7.56436 6.09757 10.34266 -0.009771 -0.036882 0.011793
10.38870 7.61751 13.50569 -0.017426 -0.001837 0.160750
7.54259 6.09226 13.49036 -0.043078 0.015792 0.110974
4.72433 10.66299 10.32685 -0.038854 0.021356 -0.000927
1.86943 9.13987 10.34101 -0.021067 0.000302 0.084305
4.71800 10.65502 13.47163 -0.020537 0.003595 0.044478
1.90110 9.14128 13.49310 -0.035863 0.000419 0.123708
10.38651 10.66487 10.35801 -0.058073 -0.025805 0.072384
7.56479 9.13895 10.34352 0.003076 0.020443 0.007454
10.38889 10.66308 13.50635 -0.022716 0.006232 0.146130
7.54506 9.14138 13.49324 -0.062177 -0.008731 0.098659
0.92106 1.52801 11.92779 0.060304 0.012427 -0.116758
3.75389 0.00494 11.90647 0.065202 -0.009959 -0.041889
6.58300 1.52723 11.91020 0.031582 0.009412 -0.168762
9.41629 0.00582 11.93707 0.090785 0.001340 -0.160233
0.92014 4.57195 11.93026 0.067185 -0.018139 -0.143028
3.75502 3.05070 11.90901 0.080076 -0.005897 -0.025355
6.58442 4.57385 11.91071 0.031392 -0.007693 -0.120576
9.41479 3.05005 11.93568 0.109142 0.000658 -0.117348
0.91694 7.61711 11.93457 0.119829 0.002493 -0.185825
3.75169 6.09451 11.90107 0.057915 0.057807 -0.024316
6.58719 7.61791 11.90886 0.038900 0.006951 0.071232
9.41829 6.09481 11.93878 0.070077 -0.003990 -0.215101
0.91847 10.66376 11.93295 0.090655 0.003461 -0.171483
3.74964 9.14088 11.89631 0.070579 -0.042966 0.011155
6.58603 10.66184 11.91019 0.035989 -0.008459 -0.026562
9.41947 9.14030 11.93969 0.061204 0.002069 -0.247919
2.84268 1.23206 18.18943 0.004808 0.009029 -0.005284
0.95056 3.27289 20.72990 -0.012071 0.002347 0.154563
6.61230 1.23210 18.18939 -0.004019 0.008897 -0.004884
4.72750 3.27611 20.73307 -0.000621 -0.002844 0.151745
10.39341 1.23259 18.18721 -0.000331 0.008781 -0.010272
8.50417 3.27295 20.73017 0.012860 0.002160 0.154349
2.83738 5.29373 18.19166 -0.001246 0.009500 -0.005993
0.94405 7.33241 20.73057 0.005676 0.003264 0.154338
6.61743 5.29374 18.19167 0.000659 0.009869 -0.004291
4.72726 7.33636 20.73175 0.001560 -0.001673 0.149497
10.39360 5.28802 18.18248 0.000917 0.009033 -0.009281
8.51090 7.33245 20.73061 -0.007116 0.003009 0.155154
2.83110 9.35108 18.19333 -0.006440 0.009388 -0.004468
0.94761 11.39622 20.73023 -0.002961 -0.003172 0.153219
6.62349 9.35118 18.19337 0.004828 0.008916 -0.001650
4.72736 11.38875 20.73251 0.000710 0.007359 0.148803
10.39373 9.35320 18.17845 0.002166 0.010828 -0.013858
8.50726 11.39614 20.73041 0.002399 -0.002670 0.153401
0.91907 3.31681 16.82223 0.026954 -0.022255 0.005200
2.83920 1.24385 22.15606 -0.001824 0.005581 -0.149716
4.72799 3.28395 16.81135 -0.001602 -0.012673 0.017034
6.61562 1.24381 22.15608 0.002064 0.005900 -0.149509
8.53540 3.31581 16.82265 -0.026434 -0.023105 0.000658
10.39372 1.24433 22.15768 -0.000098 0.005186 -0.146001
0.94630 7.37652 16.79856 0.014039 -0.019441 0.028878
2.84060 5.30445 22.15639 0.000720 0.005513 -0.148784
4.72697 7.34282 16.86414 0.000736 -0.015657 -0.044383
6.61432 5.30458 22.15631 -0.000615 0.004928 -0.148598
8.50975 7.37575 16.79432 -0.014841 -0.019618 0.037011
10.39361 5.30319 22.15731 0.000042 0.005875 -0.147407
0.93251 11.40381 16.81154 0.020919 -0.014691 0.018107
2.84174 9.36385 22.15645 0.003303 0.005339 -0.148007
4.72755 11.46573 16.83455 -0.000668 -0.034973 -0.017924
6.61326 9.36376 22.15630 -0.003273 0.005548 -0.147932
8.52271 11.40566 16.80954 -0.020825 -0.013401 0.019899
10.39353 9.36478 22.15693 0.000170 0.006271 -0.148531
2.83961 3.27759 19.42545 -0.007393 0.006049 -0.055044
0.94715 1.24579 19.50054 0.000003 -0.000748 -0.013245
6.61535 3.27765 19.42556 0.007562 0.007171 -0.055277
4.72749 1.24797 19.49988 -0.000946 -0.002125 -0.020366
10.39361 3.28039 19.42955 -0.000405 0.001741 -0.053908
8.50764 1.24570 19.50094 0.000958 -0.000113 -0.013099
2.83311 7.33725 19.42820 0.011799 0.007701 -0.058992
0.95057 5.30716 19.49986 -0.000853 -0.000520 -0.011061
6.62196 7.33726 19.42790 -0.012386 0.008711 -0.060749
4.72739 5.30356 19.50199 0.000873 0.000118 -0.024208
10.39353 7.34098 19.42506 0.000575 -0.002168 -0.049595
8.50431 5.30731 19.49981 0.000128 -0.001511 -0.011358
2.83691 11.39998 19.42645 0.001883 0.002794 -0.057360
0.95265 9.36564 19.49877 0.002712 -0.001223 -0.008310
6.61813 11.39988 19.42630 -0.002195 0.000866 -0.058033
4.72736 9.36760 19.50406 0.002214 -0.005139 -0.030994
10.39353 11.39510 19.42724 0.000303 0.012994 -0.050809
8.50228 9.36554 19.49831 -0.004994 -0.000708 -0.009401
-----------------------------------------------------------------------------------
total drift: -0.001905 0.000170 0.000522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3045248636 eV
energy without entropy= -665.3045248636 energy(sigma->0) = -665.30452486
d Force = 0.2073420E-01[-0.575E-03, 0.420E-01] d Energy = 0.2085282E-01-0.119E-03
d Force =-0.5521158E+03[-0.552E+03,-0.552E+03] d Ewald =-0.5521171E+03 0.136E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 12 -------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) : 0.1147037E-01 (-0.4782992E+00)
number of electron 920.0000009 magnetization
augmentation part 141.2147383 magnetization
free energy = -0.635994347390E+03 energy without entropy= -0.635994347390E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.2018871E-01 (-0.2407411E-01)
number of electron 920.0000009 magnetization
augmentation part 141.2021906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
1.1051
free energy = -0.636014536100E+03 energy without entropy= -0.636014536100E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7803
total energy-change (2. order) :-0.6316361E-02 (-0.6555299E-02)
number of electron 920.0000009 magnetization
augmentation part 141.2063927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
0.8425 0.4806
free energy = -0.636020852461E+03 energy without entropy= -0.636020852461E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7258
total energy-change (2. order) : 0.1311474E-03 (-0.4704212E-03)
number of electron 920.0000009 magnetization
augmentation part 141.2060537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
0.8045 0.4979 0.4979
free energy = -0.636020721313E+03 energy without entropy= -0.636020721313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8140
total energy-change (2. order) : 0.2389702E-03 (-0.7672811E-04)
number of electron 920.0000009 magnetization
augmentation part 141.2060542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
1.1427 1.1427 0.7674 0.7674
free energy = -0.636020482343E+03 energy without entropy= -0.636020482343E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5828
total energy-change (2. order) : 0.7483907E-03 (-0.1823421E-03)
number of electron 920.0000009 magnetization
augmentation part 141.2061582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
1.5546 1.5546 0.8239 0.7246 0.7246
free energy = -0.636019733953E+03 energy without entropy= -0.636019733953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6405
total energy-change (2. order) :-0.7220235E-04 (-0.3491953E-03)
number of electron 920.0000009 magnetization
augmentation part 141.2075226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
1.5253 1.5253 0.7401 0.7401 0.8640 0.6460
free energy = -0.636019806155E+03 energy without entropy= -0.636019806155E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6473
total energy-change (2. order) : 0.8577880E-04 (-0.1914802E-04)
number of electron 920.0000009 magnetization
augmentation part 141.2076057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.2505 1.4249 1.4249 1.1475 0.8718 0.8718 0.7585
free energy = -0.636019720376E+03 energy without entropy= -0.636019720376E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6604
total energy-change (2. order) : 0.2133111E-04 (-0.7516328E-04)
number of electron 920.0000009 magnetization
augmentation part 141.2076842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.5763 1.3886 1.3886 0.8576 0.8576 0.9810 0.8834 0.6236
free energy = -0.636019699045E+03 energy without entropy= -0.636019699045E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6574
total energy-change (2. order) : 0.1057384E-04 (-0.4448520E-05)
number of electron 920.0000009 magnetization
augmentation part 141.2078380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.4954 1.4136 1.4136 0.9579 0.9579 0.9464 0.9464 0.6927 0.6927
free energy = -0.636019688471E+03 energy without entropy= -0.636019688471E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7389
total energy-change (2. order) :-0.4857793E-05 (-0.1326671E-05)
number of electron 920.0000009 magnetization
augmentation part 141.2079446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.6399 1.3551 1.3551 1.3963 1.3963 0.8680 0.8680 0.9538 0.8679 0.6422
free energy = -0.636019693329E+03 energy without entropy= -0.636019693329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5864
total energy-change (2. order) :-0.1567748E-04 (-0.6972592E-06)
number of electron 920.0000009 magnetization
augmentation part 141.2079295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
2.9001 1.3754 1.3754 1.5225 1.5225 1.1351 0.9094 0.9094 0.7980 0.7980
0.6311
free energy = -0.636019709006E+03 energy without entropy= -0.636019709006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.1251983E-04 (-0.3756703E-06)
number of electron 920.0000009 magnetization
augmentation part 141.2079820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.8746 1.3926 1.3926 1.5304 1.5304 0.9824 0.9824 1.0765 0.9774 0.7835
0.6646 0.6107
free energy = -0.636019721526E+03 energy without entropy= -0.636019721526E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5666
total energy-change (2. order) :-0.5569382E-05 (-0.8210944E-07)
number of electron 920.0000009 magnetization
augmentation part 141.2079756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.9009 2.4345 1.3631 1.3631 1.4288 1.4288 1.1348 0.9049 0.9049 0.8250
0.8250 0.6560 0.5980
free energy = -0.636019727096E+03 energy without entropy= -0.636019727096E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6074
total energy-change (2. order) :-0.1005633E-04 (-0.2409845E-06)
number of electron 920.0000009 magnetization
augmentation part 141.2079704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
3.0382 2.7890 1.3728 1.3728 1.5367 1.5367 0.9097 0.9097 0.9570 0.9570
0.8309 0.8309 0.6376 0.5885
free energy = -0.636019737152E+03 energy without entropy= -0.636019737152E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5179
total energy-change (2. order) :-0.7057504E-05 (-0.2508507E-07)
number of electron 920.0000009 magnetization
augmentation part 141.2079780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
3.8151 2.8193 1.3753 1.3753 1.7210 1.7210 1.2104 1.2104 0.9091 0.9091
0.8601 0.8308 0.8308 0.6407 0.5846
free energy = -0.636019744209E+03 energy without entropy= -0.636019744209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5299
total energy-change (2. order) :-0.8488074E-05 (-0.3579772E-07)
number of electron 920.0000009 magnetization
augmentation part 141.2079757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
4.6331 2.7497 1.3764 1.3764 1.6675 1.6675 1.3824 1.3824 0.8999 0.8999
0.9132 0.8408 0.8408 0.6494 0.6494 0.5829
free energy = -0.636019752698E+03 energy without entropy= -0.636019752698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5138
total energy-change (2. order) :-0.2290908E-05 (-0.9172486E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2079751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
5.3106 2.6917 2.0091 2.0091 1.3738 1.3738 1.3869 1.3869 0.9141 0.9141
0.9144 0.9144 0.7929 0.7929 0.6793 0.6321 0.5790
free energy = -0.636019754988E+03 energy without entropy= -0.636019754988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3941
total energy-change (2. order) :-0.1843859E-05 (-0.3514355E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2079809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
6.0542 2.8500 2.1656 1.3745 1.3745 1.5406 1.5406 1.3169 1.1874 1.1874
0.9033 0.9033 0.9133 0.8190 0.8190 0.5776 0.6399 0.6188
free energy = -0.636019756832E+03 energy without entropy= -0.636019756832E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.1047956E-05 (-0.2128058E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2079856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
6.3075 2.6967 2.5782 1.8227 1.8227 1.3741 1.3741 1.3062 1.3062 0.9036
0.9036 0.9413 0.9413 0.8389 0.8389 0.7764 0.6443 0.6106 0.5761
free energy = -0.636019757880E+03 energy without entropy= -0.636019757880E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2969
total energy-change (2. order) :-0.3878231E-06 (-0.8324914E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
7.0522 2.7572 2.7572 2.0585 2.0585 1.3742 1.3742 1.4062 1.4062 1.0467
1.0467 0.9029 0.9029 0.8702 0.8702 0.8244 0.7123 0.6373 0.6015 0.5731
free energy = -0.636019758268E+03 energy without entropy= -0.636019758268E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 22) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 54
--------------------------------------------
eigenvalue-minimisations : 2885
total energy-change (2. order) :-0.4694593E-06 (-0.9869905E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
7.2390 3.3051 2.7199 1.3744 1.3744 1.7265 1.7265 1.3770 1.3770 1.3259
1.3259 0.9014 0.9014 0.9139 0.9139 0.8352 0.8352 0.6893 0.6433 0.5939
0.5733
free energy = -0.636019758738E+03 energy without entropy= -0.636019758738E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2381
total energy-change (2. order) :-0.1344742E-06 (-0.5699403E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
7.3806 3.6325 2.5807 2.1821 2.1821 1.3742 1.3742 1.6060 1.4325 1.4325
0.9028 0.9028 0.9810 0.9810 0.9794 0.8677 0.8677 0.7807 0.6633 0.6385
0.5941 0.5718
free energy = -0.636019758872E+03 energy without entropy= -0.636019758872E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 24) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
--------------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.8985808E-07 (-0.6472888E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
7.6189 4.0144 2.4126 2.4126 1.9723 1.9723 1.3742 1.3742 1.4119 1.4119
1.1909 1.0295 1.0295 0.9038 0.9038 0.8723 0.8723 0.7783 0.7783 0.6587
0.6408 0.5932 0.5720
free energy = -0.636019758962E+03 energy without entropy= -0.636019758962E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 25) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 50
--------------------------------------------
eigenvalue-minimisations : 2381
total energy-change (2. order) :-0.3182504E-07 (-0.5261716E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
7.6884 4.7398 2.6992 2.6992 1.9911 1.9911 1.3742 1.3742 1.4524 1.4524
1.3577 1.1189 0.9017 0.9017 0.9570 0.9570 0.8846 0.8846 0.7844 0.7214
0.6433 0.6433 0.5724 0.5934
free energy = -0.636019758994E+03 energy without entropy= -0.636019758994E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2164
total energy-change (2. order) :-0.1078297E-07 (-0.4363336E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
7.6627 5.4814 2.7818 2.7818 2.1486 2.1486 1.3741 1.3741 1.4350 1.4350
1.3600 1.3600 0.9027 0.9027 0.9794 0.9794 0.9141 0.9141 0.8098 0.8098
0.6750 0.6475 0.6165 0.5717 0.5916
free energy = -0.636019759005E+03 energy without entropy= -0.636019759005E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1901
total energy-change (2. order) :-0.2677552E-08 (-0.3787815E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2079855 magnetization
free energy = -0.636019759007E+03 energy without entropy= -0.636019759007E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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6 -92.0629 7 -92.0812 8 -92.0654 9 -92.0580 10 -92.0675
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16 -92.0612 17 -92.0565 18 -92.0655 19 -92.0550 20 -92.0709
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26 -92.0648 27 -92.0603 28 -92.0756 29 -92.0721 30 -92.0654
31 -92.0685 32 -92.0758 33 -72.6214 34 -72.6124 35 -72.6116
36 -72.6256 37 -72.6218 38 -72.6121 39 -72.6136 40 -72.6271
41 -72.6222 42 -72.6118 43 -72.6166 44 -72.6236 45 -72.6221
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51-112.3656 52-112.3262 53-112.3568 54-112.3243 55-112.3691
56-112.3192 57-112.3697 58-112.3370 59-112.3499 60-112.3188
61-112.3706 62-112.3222 63-112.3726 64-112.3304 65-112.3455
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76 -95.8041 77 -95.9215 78 -95.8086 79 -95.9301 80 -95.8063
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91 -76.3835 92 -76.3746 93 -76.3833 94 -76.3843 95 -76.3616
96 -76.3746 97 -76.3804 98 -76.3773 99 -76.3803 100 -76.3774
101 -76.3671 102 -76.3776
E-fermi : -0.2343 XC(G=0): -4.8147 alpha+bet : -5.1078
Fermi energy: -0.2342793308
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.30670
E6 (eV) : -16.6181
E8 (eV) : -12.6886
% E8 : 43.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488161.05665488115.92431************ 0.00130 17.18118 -0.89367
Hartree507740.15375507752.16882************ -0.00023 10.66042 -0.33381
E(xc) -4070.17083 -4069.58220 -4079.47248 0.00002 0.06886 -0.00177
Local ************************************ -0.00111 -27.50558 1.19684
n-local 5147.60999 5124.82421 5210.69736 0.00032 -1.08868 -0.02908
augment 2635.11839 2651.53813 2611.37698 0.00002 0.64003 -0.01112
Kinetic 12340.83380 12431.42045 12492.12933 -0.00024 0.52567 0.00935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.01925 -29.81461 -20.29303 -0.00001 0.00747 0.00019
-------------------------------------------------------------------------------------
Total -33.58162 12.93420 -5.79376 0.00007 0.48937 -0.06306
in kB -11.98025 4.61428 -2.06692 0.00002 0.17458 -0.02250
external pressure = -3.14 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.101E+02 -.844E+01 -.592E+03 -.105E+02 0.914E+01 0.579E+03 0.376E+00 -.690E+00 0.131E+02 0.208E-05 0.165E-05 -.296E-05
-.118E+00 -.156E+01 -.379E+04 0.123E+00 0.176E+01 0.380E+04 -.437E-02 -.191E+00 -.130E+02 0.380E-07 -.748E-06 0.537E-05
0.366E+00 -.472E+01 -.591E+03 -.369E+00 0.522E+01 0.579E+03 0.448E-02 -.485E+00 0.127E+02 -.377E-06 -.549E-06 -.228E-06
0.172E+01 0.188E+01 -.379E+04 -.177E+01 -.195E+01 0.380E+04 0.474E-01 0.671E-01 -.131E+02 0.125E-05 0.977E-06 0.397E-05
-.593E+01 0.681E+01 0.145E+03 0.596E+01 -.690E+01 -.147E+03 -.749E-02 0.666E-01 0.191E+01 -.542E-06 0.323E-06 -.243E-05
-.331E+00 0.825E-01 -.219E+04 0.335E+00 -.884E-01 0.219E+04 -.626E-02 0.115E-01 -.184E+01 -.116E-06 -.157E-07 0.133E-04
-.112E+00 0.689E+00 0.148E+03 0.120E+00 -.719E+00 -.150E+03 -.898E-02 0.190E-01 0.191E+01 0.598E-07 0.350E-06 -.280E-05
0.352E+00 0.113E+00 -.219E+04 -.356E+00 -.120E+00 0.219E+04 0.674E-02 0.123E-01 -.184E+01 0.588E-07 -.691E-07 0.135E-04
0.610E+01 0.662E+01 0.146E+03 -.615E+01 -.671E+01 -.147E+03 0.168E-01 0.604E-01 0.190E+01 0.578E-06 0.468E-06 -.214E-05
-.204E-01 -.325E+00 -.219E+04 0.206E-01 0.325E+00 0.220E+04 -.311E-03 0.565E-02 -.185E+01 0.199E-07 -.160E-06 0.127E-04
-.319E+01 0.677E+01 0.148E+03 0.319E+01 -.686E+01 -.150E+03 0.140E-01 0.709E-01 0.191E+01 -.970E-06 0.246E-06 -.307E-05
0.450E+00 -.305E+00 -.219E+04 -.460E+00 0.304E+00 0.219E+04 0.947E-02 0.653E-02 -.185E+01 -.110E-06 -.228E-06 0.139E-04
-.221E+00 0.579E+00 0.142E+03 0.223E+00 -.606E+00 -.144E+03 -.134E-02 0.129E-01 0.184E+01 0.106E-06 0.375E-06 -.545E-06
-.422E+00 -.353E+00 -.219E+04 0.431E+00 0.353E+00 0.219E+04 -.891E-02 0.517E-02 -.184E+01 0.154E-06 -.149E-06 0.138E-04
0.350E+01 0.662E+01 0.148E+03 -.351E+01 -.670E+01 -.150E+03 -.950E-02 0.642E-01 0.194E+01 0.877E-06 0.464E-06 -.375E-05
-.264E-01 0.416E+00 -.219E+04 0.267E-01 -.428E+00 0.219E+04 -.328E-03 0.180E-01 -.185E+01 -.309E-07 0.116E-06 0.133E-04
-.470E+01 0.623E+00 0.146E+03 0.471E+01 -.647E+00 -.148E+03 0.401E-02 0.116E-01 0.191E+01 -.899E-06 0.468E-06 -.290E-05
0.127E+01 0.843E-01 -.219E+04 -.129E+01 -.906E-01 0.219E+04 0.270E-01 0.118E-01 -.185E+01 -.792E-08 -.629E-07 0.139E-04
-.151E+00 0.123E+02 0.146E+03 0.155E+00 -.125E+02 -.148E+03 -.531E-02 0.104E+00 0.188E+01 0.982E-07 0.615E-06 -.150E-05
-.124E+01 0.996E-01 -.219E+04 0.127E+01 -.106E+00 0.219E+04 -.264E-01 0.122E-01 -.185E+01 0.488E-07 -.129E-06 0.140E-04
0.493E+01 0.947E+00 0.147E+03 -.495E+01 -.983E+00 -.149E+03 0.332E-02 0.239E-01 0.192E+01 0.859E-06 0.167E-06 -.309E-05
-.261E-01 -.260E+00 -.219E+04 0.264E-01 0.258E+00 0.219E+04 -.283E-03 0.773E-02 -.184E+01 -.455E-07 -.269E-06 0.134E-04
-.238E+00 0.353E+01 -.838E+03 0.285E+00 -.403E+01 0.834E+03 -.529E-01 0.514E+00 0.330E+01 -.290E-06 -.208E-06 -.661E-06
-.164E+01 -.170E+01 -.916E+03 0.178E+01 0.175E+01 0.920E+03 -.137E+00 -.541E-01 -.330E+01 -.195E-06 -.923E-07 0.479E-06
0.217E+00 0.350E+01 -.838E+03 -.261E+00 -.401E+01 0.834E+03 0.508E-01 0.517E+00 0.330E+01 0.400E-06 -.253E-06 -.790E-06
-.159E-01 -.106E+01 -.919E+03 0.142E-01 0.101E+01 0.923E+03 0.709E-03 0.453E-01 -.374E+01 0.709E-07 0.881E-07 0.109E-05
0.153E-01 0.388E+01 -.842E+03 -.173E-01 -.443E+01 0.839E+03 0.165E-02 0.555E+00 0.340E+01 -.418E-07 -.261E-06 -.128E-06
0.169E+01 -.168E+01 -.916E+03 -.183E+01 0.173E+01 0.920E+03 0.142E+00 -.545E-01 -.330E+01 0.886E-07 -.264E-07 0.484E-06
-.121E+01 0.340E+01 -.841E+03 0.129E+01 -.391E+01 0.837E+03 -.596E-01 0.519E+00 0.320E+01 -.168E-06 -.124E-06 -.429E-06
0.136E+00 -.152E+01 -.917E+03 -.293E+00 0.150E+01 0.921E+03 0.160E+00 0.212E-01 -.343E+01 -.545E-06 0.159E-06 0.592E-06
0.116E+01 0.336E+01 -.840E+03 -.124E+01 -.387E+01 0.837E+03 0.641E-01 0.520E+00 0.318E+01 0.263E-06 -.118E-06 -.456E-06
-.486E-01 -.190E+01 -.917E+03 0.455E-01 0.203E+01 0.921E+03 0.378E-02 -.129E+00 -.346E+01 -.458E-07 -.122E-06 0.104E-05
0.498E-01 0.393E+01 -.837E+03 -.466E-01 -.447E+01 0.833E+03 -.262E-02 0.541E+00 0.364E+01 -.178E-07 -.431E-06 -.456E-06
-.620E-01 -.156E+01 -.917E+03 0.218E+00 0.153E+01 0.921E+03 -.158E+00 0.219E-01 -.343E+01 0.501E-06 0.121E-06 0.573E-06
-.847E+00 0.358E+01 -.839E+03 0.897E+00 -.409E+01 0.835E+03 -.455E-01 0.516E+00 0.326E+01 -.275E-06 -.336E-06 -.598E-06
0.151E+01 -.165E+01 -.919E+03 -.195E+01 0.169E+01 0.922E+03 0.444E+00 -.474E-01 -.360E+01 -.381E-06 -.781E-07 0.563E-06
0.812E+00 0.362E+01 -.839E+03 -.864E+00 -.412E+01 0.835E+03 0.474E-01 0.509E+00 0.325E+01 0.228E-06 -.184E-06 -.707E-06
-.777E-01 -.144E+01 -.915E+03 0.721E-01 0.141E+01 0.918E+03 0.763E-02 0.246E-01 -.312E+01 -.872E-07 0.482E-07 0.128E-05
0.219E-01 0.370E+01 -.840E+03 -.198E-01 -.426E+01 0.836E+03 -.179E-02 0.574E+00 0.350E+01 0.625E-07 0.174E-06 -.639E-06
-.138E+01 -.163E+01 -.918E+03 0.181E+01 0.167E+01 0.922E+03 -.443E+00 -.483E-01 -.361E+01 0.428E-06 -.179E-06 0.318E-06
-----------------------------------------------------------------------------------------------
-.512E+01 0.752E+00 0.199E+01 -.230E-12 0.490E-12 -.301E-10 0.511E+01 -.752E+00 -.199E+01 -.113E-04 0.118E-04 0.118E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71785 1.52825 10.33014 0.016674 -0.001956 -0.002328
1.87928 0.00470 10.34611 -0.026717 0.001952 -0.018722
4.72118 1.52592 13.47963 -0.027878 -0.004407 0.084930
1.90070 0.00730 13.49341 -0.007811 0.010259 0.032456
10.38324 1.52864 10.35877 0.001821 -0.008633 -0.004712
7.56288 0.00388 10.34267 -0.013688 0.011796 -0.026301
10.38943 1.52839 13.50791 -0.030227 -0.003387 0.072373
7.53927 0.00670 13.48903 -0.006197 0.017490 0.051167
4.72004 4.57212 10.32948 0.003796 -0.003316 -0.013743
1.88310 3.05060 10.34705 -0.049697 -0.000734 -0.033391
4.71965 4.57771 13.47700 -0.017610 0.010912 0.062607
1.90088 3.04934 13.49330 0.002596 -0.004430 0.007818
10.38406 4.57073 10.35943 -0.006910 0.020758 -0.009407
7.56206 3.05080 10.34151 -0.018364 -0.002559 -0.022933
10.38892 4.57139 13.50856 -0.021042 0.008495 0.064414
7.53792 3.04964 13.48769 -0.004398 -0.008111 0.033998
4.72562 7.61761 10.32696 -0.041376 -0.006325 -0.028050
1.87379 6.09583 10.34488 0.000947 -0.003153 -0.000847
4.71672 7.62002 13.47066 -0.002196 0.005761 -0.004241
1.90089 6.09355 13.49342 -0.026416 -0.010120 0.066312
10.38553 7.61686 10.36088 -0.025880 0.008076 -0.025844
7.56399 6.09723 10.34427 -0.005930 -0.022288 -0.029777
10.38832 7.61719 13.50967 -0.004145 0.004063 0.046336
7.54146 6.09404 13.49118 -0.011412 -0.015208 0.071761
4.72315 10.66289 10.32818 -0.019427 0.011708 -0.024946
1.87029 9.13985 10.34414 0.013497 0.001983 0.006932
4.71785 10.65721 13.47332 -0.007287 -0.012209 0.025840
1.90129 9.14078 13.49321 -0.041851 0.004239 0.089158
10.38495 10.66460 10.36024 -0.017926 -0.020227 -0.017973
7.56468 9.13908 10.34519 -0.000868 0.012999 -0.030737
10.38849 10.66386 13.50926 -0.010618 -0.009191 0.053475
7.54300 9.14062 13.49270 -0.016323 0.005764 0.083295
0.92274 1.52829 11.92686 0.018102 0.001863 -0.004273
3.75440 0.00454 11.90573 0.028639 -0.001467 0.017920
6.58532 1.52760 11.90840 0.001901 0.001758 -0.025154
9.41794 0.00565 11.93415 0.037526 -0.001178 -0.002842
0.92157 4.57149 11.92826 0.026500 -0.001251 -0.008932
3.75491 3.05067 11.90805 0.037676 -0.001659 0.027599
6.58584 4.57329 11.90920 0.006668 -0.001157 -0.008328
9.41645 3.05013 11.93334 0.049793 0.001040 0.016546
0.91844 7.61711 11.93069 0.057791 0.001858 -0.013982
3.75337 6.09584 11.90173 0.021927 0.012742 0.016668
6.58665 7.61791 11.91006 0.020492 0.001124 0.058100
9.42005 6.09495 11.93524 0.021278 -0.000072 -0.028936
0.91981 10.66393 11.92975 0.042608 -0.002363 -0.012752
3.75242 9.13997 11.89855 0.024444 -0.010107 0.023269
6.58633 10.66204 11.90984 0.015010 -0.001653 0.024693
9.42138 9.14024 11.93586 0.012108 0.000216 -0.044817
2.84242 1.23283 18.19012 0.006730 0.007331 -0.003426
0.95034 3.27293 20.73279 -0.012124 0.002567 0.096503
6.61254 1.23286 18.19024 -0.005388 0.007287 -0.004410
4.72750 3.27630 20.73588 -0.000746 -0.003544 0.091863
10.39346 1.23259 18.18816 -0.000964 0.012233 -0.010562
8.50440 3.27299 20.73305 0.013016 0.002456 0.096302
2.83729 5.29386 18.19225 -0.000185 0.012104 -0.003568
0.94409 7.33248 20.73340 0.007297 0.003393 0.095973
6.61752 5.29390 18.19226 -0.000173 0.012275 -0.001936
4.72729 7.33665 20.73448 0.001550 -0.003104 0.091213
10.39362 5.28927 18.18389 0.000599 0.004238 -0.012281
8.51083 7.33252 20.73350 -0.008738 0.003210 0.095882
2.83106 9.35178 18.19387 -0.004838 0.008245 -0.002370
0.94756 11.39642 20.73305 -0.002354 -0.003962 0.095212
6.62358 9.35185 18.19373 0.002988 0.007905 0.001793
4.72737 11.38857 20.73521 0.000644 0.009185 0.089657
10.39370 9.35331 18.17986 0.002371 0.013340 -0.017034
8.50731 11.39632 20.73325 0.001865 -0.003593 0.094962
0.92062 3.31562 16.82466 0.024313 -0.022222 0.001280
2.83917 1.24416 22.14453 -0.001882 0.005653 -0.108040
4.72788 3.28302 16.81494 -0.001611 -0.012014 0.008536
6.61568 1.24413 22.14457 0.002067 0.005880 -0.108015
8.53388 3.31450 16.82473 -0.023543 -0.022704 -0.001693
10.39371 1.24461 22.14638 -0.000069 0.005348 -0.103983
0.94701 7.37556 16.80307 0.012907 -0.019963 0.018050
2.84076 5.30476 22.14492 -0.000161 0.005497 -0.107177
4.72698 7.34169 16.86220 0.000708 -0.014821 -0.034416
6.61417 5.30485 22.14485 0.000321 0.005111 -0.106957
8.50903 7.37474 16.79950 -0.013847 -0.020037 0.024227
10.39362 5.30351 22.14593 -0.000013 0.006044 -0.105441
0.93366 11.40272 16.81517 0.018972 -0.013973 0.009887
2.84208 9.36416 22.14502 0.001888 0.005419 -0.106316
4.72749 11.46384 16.83499 -0.000666 -0.033189 -0.015329
6.61292 9.36408 22.14486 -0.001753 0.005539 -0.106034
8.52158 11.40477 16.81333 -0.018831 -0.013260 0.011491
10.39354 9.36515 22.14549 0.000058 0.006168 -0.106904
2.83922 3.27750 19.42927 -0.006355 0.007624 -0.066345
0.94672 1.24610 19.49824 0.002831 -0.002278 0.019754
6.61575 3.27762 19.42942 0.006403 0.008176 -0.066933
4.72747 1.24839 19.49725 -0.001001 -0.004614 0.013865
10.39360 3.28037 19.43344 -0.000320 0.001940 -0.068538
8.50808 1.24601 19.49856 -0.001724 -0.001573 0.020641
2.83284 7.33714 19.43243 0.016433 0.009508 -0.075505
0.95008 5.30753 19.49744 0.001917 -0.002090 0.023633
6.62223 7.33720 19.43203 -0.017087 0.010027 -0.076557
4.72741 5.30369 19.49952 0.000705 -0.000139 0.007657
10.39353 7.34083 19.42817 0.000605 -0.001426 -0.054847
8.50477 5.30768 19.49740 -0.002394 -0.003190 0.023391
2.83664 11.39994 19.43041 0.004448 0.003222 -0.071093
0.95219 9.36595 19.49632 0.005329 -0.002820 0.027387
6.61841 11.39974 19.43025 -0.004860 0.002283 -0.071582
4.72741 9.36790 19.50159 0.001956 -0.007135 -0.000641
10.39353 11.39508 19.43077 0.000360 0.014920 -0.060937
8.50269 9.36585 19.49590 -0.007247 -0.002172 0.026014
-----------------------------------------------------------------------------------
total drift: -0.001808 0.000108 0.000153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3264550600 eV
energy without entropy= -665.3264550600 energy(sigma->0) = -665.32645506
d Force = 0.2191535E-01[ 0.132E-01, 0.306E-01] d Energy = 0.2193020E-01-0.149E-04
d Force =-0.1281263E+03[-0.128E+03,-0.128E+03] d Ewald =-0.1281267E+03 0.409E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021930 1 .order -0.021915 -0.030633 -0.013198
(g-gl).g = 0.543E-01 g.g = 0.545E-01 gl.gl = 0.496E-01
g(Force) = 0.545E-01 g(Stress)= 0.000E+00 ortho =-0.409E-03
gamma = 1.09520
trial = 0.56711
opt step = 0.99643 (harmonic = 0.99643) maximal distance =0.00909952
next E = -665.331436 (d E = -0.02691)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 13 -------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5688
total energy-change (2. order) : 0.1565358E-01 (-0.2740781E+00)
number of electron 920.0000010 magnetization
augmentation part 141.2137355 magnetization
free energy = -0.636004105426E+03 energy without entropy= -0.636004105426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.1161472E-01 (-0.1384933E-01)
number of electron 920.0000010 magnetization
augmentation part 141.2037542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
1.1000
free energy = -0.636015720147E+03 energy without entropy= -0.636015720147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7806
total energy-change (2. order) :-0.3591732E-02 (-0.3733028E-02)
number of electron 920.0000010 magnetization
augmentation part 141.2071544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
0.8288 0.4952
free energy = -0.636019311879E+03 energy without entropy= -0.636019311879E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7223
total energy-change (2. order) : 0.8482205E-04 (-0.2666074E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2070068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
0.7915 0.5285 0.5285
free energy = -0.636019227057E+03 energy without entropy= -0.636019227057E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8060
total energy-change (2. order) : 0.1559647E-03 (-0.4370009E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2070249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
1.2132 1.2132 0.7685 0.7685
free energy = -0.636019071093E+03 energy without entropy= -0.636019071093E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5890
total energy-change (2. order) : 0.4299276E-03 (-0.1339557E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2073014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
1.5485 1.5485 0.8297 0.7149 0.7149
free energy = -0.636018641165E+03 energy without entropy= -0.636018641165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6151
total energy-change (2. order) :-0.5796275E-04 (-0.1475742E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2082720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
1.5058 1.5058 0.9239 0.9239 0.9089 0.6927
free energy = -0.636018699128E+03 energy without entropy= -0.636018699128E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6155
total energy-change (2. order) : 0.5497070E-04 (-0.1414710E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2082693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
2.6143 1.4457 1.4457 1.0580 0.8754 0.8754 0.7304
free energy = -0.636018644157E+03 energy without entropy= -0.636018644157E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) :-0.1271653E-04 (-0.3587943E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2083464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.6257 1.3917 1.3917 0.8653 0.8653 0.9655 0.8634 0.6140
free energy = -0.636018656874E+03 energy without entropy= -0.636018656874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6572
total energy-change (2. order) : 0.1146100E-04 (-0.3950257E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2084325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.5411 1.4341 1.4341 0.9771 0.9771 0.9352 0.9352 0.6777 0.6777
free energy = -0.636018645413E+03 energy without entropy= -0.636018645413E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7269
total energy-change (2. order) :-0.3958790E-05 (-0.1125192E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2084997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
2.6867 1.3317 1.3317 1.4642 1.4642 1.0588 0.8551 0.8551 0.8037 0.6419
free energy = -0.636018649371E+03 energy without entropy= -0.636018649371E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5946
total energy-change (2. order) :-0.1277996E-04 (-0.8282305E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2085268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
2.8069 1.3702 1.3702 1.5326 1.3109 1.3109 0.9211 0.9211 0.8612 0.7336
0.6291
free energy = -0.636018662151E+03 energy without entropy= -0.636018662151E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7259
total energy-change (2. order) :-0.6813701E-05 (-0.1573101E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2085375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.8073 1.9853 1.3922 1.3922 1.1814 1.1814 0.9566 0.9566 1.0255 0.7617
0.6258 0.6557
free energy = -0.636018668965E+03 energy without entropy= -0.636018668965E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5290
total energy-change (2. order) :-0.4568137E-05 (-0.4062311E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2085257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
3.0501 2.5680 1.3542 1.3542 1.4291 1.4291 0.8994 0.8994 1.0242 0.9759
0.7381 0.6475 0.5887
free energy = -0.636018673533E+03 energy without entropy= -0.636018673533E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 43
--------------------------------------------
eigenvalue-minimisations : 5691
total energy-change (2. order) :-0.6363363E-05 (-0.9608629E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2085270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
3.2366 2.7131 1.5687 1.5687 1.3519 1.3519 0.9366 0.9366 0.9553 0.9553
0.8267 0.8267 0.6332 0.5788
free energy = -0.636018679897E+03 energy without entropy= -0.636018679897E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4844
total energy-change (2. order) :-0.4006419E-05 (-0.9182867E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2085394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
4.2245 2.7776 1.3622 1.3622 1.7344 1.7344 1.2586 1.2586 0.9002 0.9002
0.9514 0.7846 0.7846 0.6360 0.5726
free energy = -0.636018683903E+03 energy without entropy= -0.636018683903E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5333
total energy-change (2. order) :-0.5559647E-05 (-0.2634122E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2085395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
5.0346 2.6997 1.9600 1.3594 1.3594 1.4057 1.4057 1.3260 0.8971 0.8971
1.0090 0.8851 0.7665 0.6639 0.6381 0.5707
free energy = -0.636018689463E+03 energy without entropy= -0.636018689463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1037857E-05 (-0.2889516E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2085401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
5.8812 2.6427 1.9876 1.9876 1.3576 1.3576 1.3974 1.3974 0.9153 0.9153
0.9780 0.9780 0.8275 0.8275 0.6702 0.6323 0.5690
free energy = -0.636018690500E+03 energy without entropy= -0.636018690500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3586
total energy-change (2. order) :-0.1002583E-05 (-0.2301448E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2085419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
6.5996 2.8364 2.2870 1.3588 1.3588 1.7275 1.3289 1.3289 1.2656 1.2656
0.8956 0.8956 0.8493 0.8493 0.7923 0.5674 0.6292 0.6292
free energy = -0.636018691503E+03 energy without entropy= -0.636018691503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.5793117E-06 (-0.1128245E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2085442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
6.6705 2.9277 2.5671 1.8260 1.8260 1.3574 1.3574 1.2895 1.2895 0.8997
0.8997 0.9301 0.9301 0.8959 0.8959 0.7405 0.5676 0.6378 0.6211
free energy = -0.636018692082E+03 energy without entropy= -0.636018692082E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2534
total energy-change (2. order) :-0.2191373E-06 (-0.7351625E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2085444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
7.1139 2.9168 2.9168 2.1737 2.1737 1.3578 1.3578 1.3820 1.3820 1.0698
1.0698 0.8963 0.8963 0.9146 0.9146 0.7557 0.6994 0.5666 0.6339 0.6095
free energy = -0.636018692301E+03 energy without entropy= -0.636018692301E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.2388551E-06 (-0.7819416E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2085447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
7.3757 3.6443 2.6487 2.2815 1.3576 1.3576 1.6310 1.6310 1.2597 1.2597
1.1152 0.8913 0.8913 0.9607 0.9607 0.7902 0.7503 0.7142 0.6342 0.5664
0.5949
free energy = -0.636018692540E+03 energy without entropy= -0.636018692540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2287
total energy-change (2. order) :-0.4816684E-07 (-0.5128127E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2085446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
7.5404 3.9717 2.6616 2.0912 1.9098 1.9098 1.3573 1.3573 1.3453 1.3453
0.9005 0.9005 0.9966 0.9966 1.0467 0.8502 0.8502 0.7459 0.6359 0.6178
0.5659 0.5929
free energy = -0.636018692589E+03 energy without entropy= -0.636018692589E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2290
total energy-change (2. order) :-0.2613524E-07 (-0.4930120E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2085446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
7.6966 4.3679 2.3948 2.3948 2.1944 1.3572 1.3572 1.8744 1.4319 1.4319
1.1235 1.0670 1.0670 0.8975 0.8975 0.8657 0.8657 0.7129 0.7129 0.6373
0.6151 0.5667 0.5454
free energy = -0.636018692615E+03 energy without entropy= -0.636018692615E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2138
total energy-change (2. order) :-0.9764335E-08 (-0.4845724E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2085446 magnetization
free energy = -0.636018692624E+03 energy without entropy= -0.636018692624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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E-fermi : -0.2199 XC(G=0): -4.8136 alpha+bet : -5.1078
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k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.291 47.422 -0.000 0.045 -0.001 -0.000 0.062 -0.001
47.422 54.467 -0.000 0.052 -0.001 -0.000 0.071 -0.001
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0.045 0.052 0.000 8.542 -0.001 0.000 11.574 -0.001
-0.001 -0.001 -0.000 -0.001 8.544 -0.000 -0.001 11.576
-0.000 -0.000 11.577 0.000 -0.000 15.705 0.000 -0.000
0.062 0.071 0.000 11.574 -0.001 0.000 15.702 -0.001
-0.001 -0.001 -0.000 -0.001 11.576 -0.000 -0.001 15.704
total augmentation occupancy for first ion, spin component: 1
13.145 -8.886 -0.003 4.583 -0.238 0.000 -1.639 0.100
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4.583 -3.981 -0.000 3.935 -0.077 0.000 -1.176 0.037
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0.000 -0.000 -1.059 0.000 -0.000 0.372 -0.000 0.000
-1.639 1.283 0.000 -1.176 0.038 -0.000 0.423 -0.015
0.100 -0.076 -0.000 0.037 -1.071 0.000 -0.015 0.365
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.31273
E6 (eV) : -16.6218
E8 (eV) : -12.6909
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488277.15027488213.71947************ -0.00140 17.40133 -2.41623
Hartree507855.88020507855.75158************ -0.00107 10.72921 -0.75735
E(xc) -4070.23094 -4069.68167 -4079.57947 0.00001 0.06780 -0.00189
Local ************************************ 0.00232 -27.80525 3.16220
n-local 5148.04034 5124.74705 5211.01529 0.00019 -1.02967 -0.16477
augment 2635.25473 2651.56513 2611.30908 0.00004 0.61851 -0.00137
Kinetic 12340.87934 12431.75476 12493.15066 -0.00011 0.49041 -0.11264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.02208 -29.82019 -20.28435 -0.00000 0.00726 0.00033
-------------------------------------------------------------------------------------
Total -33.22421 13.25200 -5.18984 -0.00002 0.47959 -0.29173
in kB -11.85274 4.72765 -1.85148 -0.00001 0.17110 -0.10408
external pressure = -2.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.240E-01 0.376E+01 -.843E+03 -.258E-01 -.430E+01 0.839E+03 0.155E-02 0.540E+00 0.343E+01 -.697E-07 -.759E-07 -.307E-05
0.177E+01 -.164E+01 -.915E+03 -.192E+01 0.169E+01 0.919E+03 0.146E+00 -.541E-01 -.330E+01 0.360E-06 0.359E-06 -.296E-05
-.142E+01 0.328E+01 -.841E+03 0.149E+01 -.378E+01 0.838E+03 -.588E-01 0.508E+00 0.323E+01 0.102E-05 -.164E-06 -.209E-05
-.439E-01 -.137E+01 -.916E+03 -.969E-01 0.134E+01 0.920E+03 0.145E+00 0.269E-01 -.342E+01 -.168E-06 -.260E-06 -.289E-05
0.137E+01 0.325E+01 -.841E+03 -.145E+01 -.374E+01 0.838E+03 0.622E-01 0.507E+00 0.321E+01 -.114E-05 -.769E-08 -.213E-05
-.459E-01 -.197E+01 -.916E+03 0.426E-01 0.211E+01 0.920E+03 0.385E-02 -.133E+00 -.345E+01 0.111E-07 0.921E-06 -.311E-05
0.472E-01 0.377E+01 -.838E+03 -.451E-01 -.429E+01 0.834E+03 -.146E-02 0.522E+00 0.364E+01 0.179E-06 -.199E-06 -.253E-05
0.110E+00 -.139E+01 -.916E+03 0.304E-01 0.136E+01 0.920E+03 -.145E+00 0.268E-01 -.343E+01 0.141E-06 -.515E-06 -.297E-05
-.985E+00 0.342E+01 -.839E+03 0.104E+01 -.391E+01 0.836E+03 -.469E-01 0.496E+00 0.328E+01 0.464E-06 -.217E-06 -.192E-05
0.132E+01 -.159E+01 -.918E+03 -.174E+01 0.163E+01 0.921E+03 0.431E+00 -.470E-01 -.359E+01 -.408E-07 0.173E-06 -.259E-05
0.950E+00 0.345E+01 -.839E+03 -.101E+01 -.394E+01 0.836E+03 0.481E-01 0.492E+00 0.328E+01 -.495E-06 -.311E-06 -.210E-05
-.808E-01 -.129E+01 -.913E+03 0.771E-01 0.125E+01 0.916E+03 0.550E-02 0.283E-01 -.311E+01 0.106E-06 -.481E-06 -.315E-05
0.242E-01 0.362E+01 -.840E+03 -.225E-01 -.417E+01 0.837E+03 -.130E-02 0.572E+00 0.352E+01 0.284E-07 0.313E-07 -.268E-05
-.119E+01 -.158E+01 -.917E+03 0.161E+01 0.162E+01 0.921E+03 -.428E+00 -.474E-01 -.360E+01 -.157E-06 0.244E-06 -.267E-05
-----------------------------------------------------------------------------------------------
-.544E+01 0.734E+00 0.198E+01 0.248E-12 -.380E-12 -.841E-11 0.544E+01 -.734E+00 -.197E+01 0.535E-05 0.192E-04 -.736E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71839 1.52825 10.33200 0.019878 -0.002760 -0.043343
1.87780 0.00473 10.34748 0.004425 0.007112 -0.066238
4.72037 1.52662 13.47870 -0.008001 -0.012328 0.078944
1.90018 0.00640 13.49517 -0.001604 0.016090 -0.010958
10.38312 1.52859 10.36075 0.023636 -0.006614 -0.065327
7.56235 0.00421 10.34392 0.000842 0.002755 -0.065622
10.38892 1.52861 13.50849 -0.019680 -0.008470 0.037141
7.53937 0.00539 13.49114 0.004218 0.036752 -0.001836
4.71996 4.57212 10.33085 0.009496 0.001973 -0.041214
1.88088 3.05057 10.34817 -0.013398 -0.002980 -0.077199
4.71923 4.57597 13.47714 -0.004089 0.028121 0.048159
1.89996 3.04973 13.49570 0.015091 -0.006536 -0.037612
10.38346 4.57088 10.36130 0.018509 0.016215 -0.074580
7.56138 3.05064 10.34281 0.005311 0.001020 -0.069183
10.38852 4.57081 13.50978 -0.011611 0.020695 0.015550
7.53857 3.05018 13.49069 -0.000759 -0.014965 -0.031164
4.72416 7.61769 10.32796 -0.015535 -0.003593 -0.047357
1.87354 6.09583 10.34678 0.027988 -0.007432 -0.055163
4.71665 7.61940 13.47250 0.008932 0.008218 -0.004858
1.90085 6.09445 13.49415 -0.027782 -0.016719 0.032106
10.38397 7.61695 10.36243 0.009974 0.006263 -0.096693
7.56372 6.09697 10.34549 -0.002985 -0.011114 -0.061445
10.38804 7.61695 13.51269 0.005533 0.008421 -0.039177
7.54061 6.09538 13.49179 0.012234 -0.038632 0.042643
4.72226 10.66281 10.32919 -0.004627 0.004305 -0.043263
1.87095 9.13984 10.34651 0.040289 0.003361 -0.052457
4.71773 10.65887 13.47460 0.002674 -0.024131 0.011773
1.90144 9.14041 13.49329 -0.046224 0.007096 0.063179
10.38376 10.66440 10.36193 0.013062 -0.015856 -0.087400
7.56460 9.13918 10.34646 -0.003887 0.007324 -0.059787
10.38818 10.66445 13.51146 -0.001672 -0.020638 -0.015918
7.54145 9.14004 13.49229 0.018039 0.016830 0.072249
0.92402 1.52850 11.92615 -0.014044 -0.006172 0.081114
3.75480 0.00424 11.90517 0.001020 0.004919 0.063181
6.58708 1.52787 11.90705 -0.020997 -0.004096 0.083531
9.41920 0.00553 11.93194 -0.003033 -0.002908 0.116637
0.92266 4.57115 11.92675 -0.004502 0.011614 0.092846
3.75484 3.05065 11.90733 0.005700 0.001597 0.067522
6.58692 4.57286 11.90807 -0.012293 0.003894 0.076683
9.41771 3.05020 11.93157 0.004752 0.001265 0.118209
0.91957 7.61712 11.92775 0.010833 0.001397 0.116251
3.75465 6.09685 11.90224 -0.005339 -0.021476 0.047726
6.58623 7.61791 11.91097 0.006442 -0.003338 0.048049
9.42138 6.09506 11.93257 -0.016146 0.002676 0.112302
0.92083 10.66406 11.92732 0.006098 -0.006830 0.107643
3.75452 9.13927 11.90025 -0.010447 0.014892 0.032452
6.58656 10.66220 11.90958 -0.000960 0.003506 0.063549
9.42283 9.14019 11.93296 -0.025738 -0.001081 0.109208
2.84222 1.23341 18.19064 0.008168 0.006063 -0.002208
0.95018 3.27295 20.73497 -0.012149 0.002732 0.052703
6.61273 1.23344 18.19088 -0.006409 0.006089 -0.004243
4.72749 3.27644 20.73800 -0.000842 -0.004083 0.046657
10.39350 1.23259 18.18888 -0.001444 0.014804 -0.011011
8.50457 3.27303 20.73523 0.013120 0.002671 0.052519
2.83722 5.29396 18.19269 0.000601 0.014047 -0.001911
0.94412 7.33253 20.73554 0.008528 0.003483 0.051927
6.61760 5.29401 18.19270 -0.000788 0.014062 -0.000331
4.72731 7.33687 20.73654 0.001541 -0.004191 0.047257
10.39363 5.29022 18.18495 0.000359 0.000626 -0.014824
8.51078 7.33257 20.73569 -0.009964 0.003354 0.051153
2.83104 9.35230 18.19427 -0.003638 0.007407 -0.000966
0.94752 11.39656 20.73518 -0.001890 -0.004564 0.051413
6.62365 9.35235 18.19399 0.001606 0.007172 0.004222
4.72739 11.38843 20.73726 0.000597 0.010558 0.045040
10.39368 9.35339 18.18092 0.002526 0.015214 -0.019708
8.50734 11.39646 20.73540 0.001447 -0.004298 0.050847
0.92180 3.31472 16.82651 0.022314 -0.022164 -0.001756
2.83914 1.24440 22.13580 -0.001912 0.005689 -0.076190
4.72780 3.28231 16.81766 -0.001616 -0.011477 0.002045
6.61572 1.24438 22.13586 0.002067 0.005845 -0.076271
8.53273 3.31351 16.82631 -0.021357 -0.022369 -0.003535
10.39371 1.24482 22.13783 -0.000062 0.005441 -0.071856
0.94755 7.37484 16.80648 0.012047 -0.020320 0.009801
2.84088 5.30499 22.13624 -0.000846 0.005466 -0.075365
4.72699 7.34084 16.86073 0.000689 -0.014192 -0.026931
6.61406 5.30506 22.13617 0.001028 0.005219 -0.075095
8.50849 7.37398 16.80342 -0.013101 -0.020315 0.014487
10.39362 5.30375 22.13732 -0.000057 0.006166 -0.073361
0.93453 11.40190 16.81791 0.017489 -0.013385 0.003600
2.84234 9.36440 22.13637 0.000778 0.005461 -0.074430
4.72744 11.46242 16.83533 -0.000665 -0.031827 -0.013419
6.61267 9.36432 22.13620 -0.000561 0.005520 -0.073970
8.52073 11.40409 16.81620 -0.017315 -0.013115 0.005068
10.39355 9.36543 22.13683 -0.000033 0.006062 -0.075104
2.83892 3.27742 19.43216 -0.005556 0.008819 -0.074986
0.94639 1.24633 19.49650 0.005012 -0.003427 0.044672
6.61606 3.27759 19.43234 0.005517 0.008928 -0.075833
4.72746 1.24870 19.49526 -0.001048 -0.006477 0.039684
10.39360 3.28036 19.43639 -0.000261 0.002079 -0.079678
8.50841 1.24625 19.49676 -0.003785 -0.002666 0.046116
2.83264 7.33705 19.43563 0.019916 0.010846 -0.088043
0.94971 5.30781 19.49561 0.004109 -0.003268 0.049837
6.62244 7.33716 19.43515 -0.020622 0.010991 -0.088545
4.72743 5.30379 19.49765 0.000577 -0.000321 0.031668
10.39353 7.34072 19.43053 0.000625 -0.000853 -0.058899
8.50512 5.30796 19.49557 -0.004393 -0.004460 0.049630
2.83644 11.39992 19.43341 0.006386 0.003520 -0.081535
0.95183 9.36619 19.49446 0.007400 -0.004006 0.054367
6.61863 11.39962 19.43324 -0.006877 0.003317 -0.081903
4.72745 9.36813 19.49972 0.001763 -0.008633 0.022239
10.39353 11.39507 19.43344 0.000399 0.016377 -0.068672
8.50300 9.36609 19.49408 -0.009040 -0.003255 0.052772
-----------------------------------------------------------------------------------
total drift: -0.001758 0.000104 0.000872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3314210084 eV
energy without entropy= -665.3314210084 energy(sigma->0) = -665.33142101
d Force = 0.4975910E-02[-0.394E-04, 0.999E-02] d Energy = 0.4965948E-02 0.996E-05
d Force =-0.9693194E+02[-0.969E+02,-0.970E+02] d Ewald =-0.9693214E+02 0.202E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 14 -------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5896
total energy-change (2. order) : 0.2925185E-02 (-0.1713975E+00)
number of electron 920.0000010 magnetization
augmentation part 141.2147913 magnetization
free energy = -0.636015767430E+03 energy without entropy= -0.636015767430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6640
total energy-change (2. order) :-0.7567596E-02 (-0.9296221E-02)
number of electron 920.0000010 magnetization
augmentation part 141.2040340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
free energy = -0.636023335026E+03 energy without entropy= -0.636023335026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7898
total energy-change (2. order) :-0.2640089E-02 (-0.2733119E-02)
number of electron 920.0000010 magnetization
augmentation part 141.2064389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
0.9834 0.3643
free energy = -0.636025975116E+03 energy without entropy= -0.636025975116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7210
total energy-change (2. order) : 0.2885099E-04 (-0.1633967E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2059770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
0.8732 0.8115 0.8115
free energy = -0.636025946265E+03 energy without entropy= -0.636025946265E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6644
total energy-change (2. order) : 0.2662544E-03 (-0.4201534E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2064358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
1.6501 1.6501 0.8856 0.6877
free energy = -0.636025680010E+03 energy without entropy= -0.636025680010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6474
total energy-change (2. order) : 0.1960489E-04 (-0.3092751E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2065525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
1.6452 1.6452 0.8007 0.7779 0.7779
free energy = -0.636025660405E+03 energy without entropy= -0.636025660405E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6989
total energy-change (2. order) : 0.4747756E-04 (-0.1570129E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2071646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
2.6079 1.3224 1.3224 0.6789 1.0598 0.8592
free energy = -0.636025612928E+03 energy without entropy= -0.636025612928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6415
total energy-change (2. order) : 0.6411530E-04 (-0.3803659E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2069861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.7226 1.3596 1.3596 1.0807 0.7384 0.7384 0.6905
free energy = -0.636025548812E+03 energy without entropy= -0.636025548812E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7515
total energy-change (2. order) :-0.7500697E-05 (-0.3825930E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2070294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.5606 1.3732 1.3732 1.1948 0.8198 0.8198 0.7156 0.5704
free energy = -0.636025556313E+03 energy without entropy= -0.636025556313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7382
total energy-change (2. order) :-0.3362467E-05 (-0.2380444E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2070755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
3.0458 1.7419 1.4154 1.4154 1.1825 1.1825 0.7361 0.7361 0.5588
free energy = -0.636025559676E+03 energy without entropy= -0.636025559676E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6043
total energy-change (2. order) :-0.1427844E-04 (-0.2304271E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2070670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
2.4876 2.4876 1.3695 1.3695 1.1081 1.1081 0.8213 0.8213 0.7350 0.5674
free energy = -0.636025573954E+03 energy without entropy= -0.636025573954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7009
total energy-change (2. order) :-0.4505855E-05 (-0.1707023E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2070662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.5143 2.5143 1.3828 1.3828 1.1138 1.1138 0.8588 0.8588 0.6478 0.6080
0.5096
free energy = -0.636025578460E+03 energy without entropy= -0.636025578460E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6213
total energy-change (2. order) :-0.3751251E-05 (-0.2545788E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2070613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.7992 2.7992 1.4453 1.4453 1.2590 1.2590 1.0002 1.0002 0.7549 0.7549
0.6858 0.5645
free energy = -0.636025582211E+03 energy without entropy= -0.636025582211E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) :-0.7285096E-05 (-0.3632066E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2070641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.8323 2.8323 1.3730 1.3730 1.5177 1.5177 1.0318 1.0318 0.8107 0.8107
0.7213 0.5623 0.6434
free energy = -0.636025589496E+03 energy without entropy= -0.636025589496E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5671
total energy-change (2. order) :-0.2472298E-05 (-0.2617761E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2070785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
4.0095 2.4792 1.7517 1.7517 1.3733 1.3733 1.2063 1.0212 1.0212 0.8647
0.7353 0.7353 0.5609 0.5887
free energy = -0.636025591969E+03 energy without entropy= -0.636025591969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5055
total energy-change (2. order) :-0.5032736E-05 (-0.1414084E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2070880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
5.1682 2.5629 2.5629 1.3795 1.3795 1.4217 1.4217 1.0671 1.0671 0.9031
0.8185 0.7435 0.7435 0.5640 0.5783
free energy = -0.636025597001E+03 energy without entropy= -0.636025597001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4285
total energy-change (2. order) :-0.2399960E-05 (-0.6423330E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2070914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
5.5201 2.6638 2.6638 1.3716 1.3716 1.5612 1.5612 0.9599 0.9599 1.0102
1.0102 0.7355 0.7355 0.7315 0.5620 0.5866
free energy = -0.636025599401E+03 energy without entropy= -0.636025599401E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3334
total energy-change (2. order) :-0.7501221E-06 (-0.1073042E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2070925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
6.5518 2.9260 2.3178 2.3178 1.3786 1.3786 1.4380 1.4380 1.0422 1.0422
1.0094 0.7521 0.7521 0.7581 0.6569 0.5631 0.5812
free energy = -0.636025600151E+03 energy without entropy= -0.636025600151E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.7107446E-06 (-0.1478708E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2070917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
6.8853 3.1541 2.3204 2.3204 1.3741 1.3741 1.4810 1.4810 1.0414 1.0414
1.0164 1.0164 0.8884 0.7331 0.7331 0.6354 0.5627 0.5790
free energy = -0.636025600862E+03 energy without entropy= -0.636025600862E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2570
total energy-change (2. order) :-0.2271845E-06 (-0.5150345E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2070922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
7.3072 3.2023 2.3685 2.2440 2.2440 1.3765 1.3765 1.4556 1.4556 1.0288
1.0288 1.0149 0.8436 0.7448 0.7448 0.7639 0.5626 0.5788 0.6273
free energy = -0.636025601089E+03 energy without entropy= -0.636025601089E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2527
total energy-change (2. order) :-0.1955195E-06 (-0.5863343E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2070928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
7.4534 3.5772 2.8189 2.2663 2.2663 1.3763 1.3763 1.4166 1.4166 1.0455
1.0455 0.9916 0.9916 0.7935 0.7935 0.7357 0.7357 0.6274 0.5627 0.5789
free energy = -0.636025601285E+03 energy without entropy= -0.636025601285E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2234
total energy-change (2. order) :-0.6300979E-07 (-0.4594740E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2070927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
7.5626 4.2748 2.7816 2.1651 2.1651 1.3735 1.3735 1.5263 1.5263 1.4025
1.0202 1.0202 0.9965 0.9965 0.8247 0.7441 0.7441 0.6995 0.5625 0.5788
0.6195
free energy = -0.636025601348E+03 energy without entropy= -0.636025601348E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2225
total energy-change (2. order) :-0.2422894E-07 (-0.5155145E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2070922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
7.7942 4.9017 2.7914 2.2004 2.2004 2.0621 1.3742 1.3742 1.4077 1.4077
1.0230 1.0230 1.0578 1.0578 0.8372 0.8372 0.7364 0.7364 0.6744 0.5628
0.5783 0.6161
free energy = -0.636025601372E+03 energy without entropy= -0.636025601372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2014
total energy-change (2. order) :-0.5398761E-08 (-0.4080098E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2070922 magnetization
free energy = -0.636025601377E+03 energy without entropy= -0.636025601377E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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56-112.3137 57-112.3369 58-112.3290 59-112.3195 60-112.3137
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96 -76.3460 97 -76.3519 98 -76.3493 99 -76.3518 100 -76.3472
101 -76.3408 102 -76.3492
E-fermi : -0.2094 XC(G=0): -4.8130 alpha+bet : -5.1078
Fermi energy: -0.2094241926
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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47.417 54.461 -0.000 0.052 -0.001 -0.000 0.070 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.31454
E6 (eV) : -16.6232
E8 (eV) : -12.6914
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488364.55593488320.16172************ -0.00303 15.49413 -1.14812
Hartree507959.00544507967.97104************ -0.00151 9.65071 -0.42249
E(xc) -4070.11380 -4069.53288 -4079.44882 0.00001 0.06289 -0.00173
Local ************************************ 0.00433 -24.83351 1.53755
n-local 5147.48223 5124.70849 5210.74214 0.00011 -1.02062 -0.04765
augment 2635.31243 2651.68311 2611.32557 0.00003 0.59100 -0.00953
Kinetic 12340.83371 12431.24306 12491.90577 -0.00002 0.49943 -0.00524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.02103 -29.81957 -20.28955 -0.00000 0.00690 0.00023
-------------------------------------------------------------------------------------
Total -33.84987 12.99447 -6.38068 -0.00010 0.45093 -0.09696
in kB -12.07595 4.63578 -2.27631 -0.00004 0.16087 -0.03459
external pressure = -3.24 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.553E+01 0.680E+00 0.321E+00 0.406E-13 0.689E-12 0.110E-10 0.553E+01 -.680E+00 -.319E+00 -.141E-04 0.109E-04 -.537E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71929 1.52817 10.33158 0.008181 -0.000727 0.000062
1.87719 0.00498 10.34610 0.010373 0.004207 -0.008803
4.71971 1.52659 13.48071 0.001142 -0.011208 0.074385
1.89986 0.00644 13.49572 0.008324 0.014719 0.010094
10.38381 1.52836 10.35971 0.012181 -0.003812 -0.002562
7.56210 0.00446 10.34248 0.005411 0.000740 -0.003961
10.38804 1.52846 13.50996 -0.002009 -0.008539 0.053200
7.53955 0.00588 13.49215 0.005265 0.030221 0.009982
4.72021 4.57219 10.33025 0.006179 -0.000674 0.001896
1.87932 3.05046 10.34631 0.002155 -0.001672 -0.013026
4.71889 4.57597 13.47874 0.003067 0.025512 0.051158
1.89997 3.04972 13.49574 0.020072 -0.005824 -0.011011
10.38373 4.57147 10.35990 0.013386 0.009261 -0.008729
7.56121 3.05059 10.34130 0.012017 0.000655 -0.005085
10.38795 4.57117 13.51090 0.001977 0.020907 0.032553
7.53888 3.04999 13.49124 -0.000662 -0.012116 -0.012868
4.72293 7.61761 10.32698 -0.000089 -0.002726 0.000009
1.87429 6.09560 10.34601 0.021125 -0.004645 -0.005252
4.71690 7.61935 13.47329 0.010133 0.007553 0.009285
1.89995 6.09438 13.49553 -0.009217 -0.015542 0.042705
10.38349 7.61720 10.36018 0.017120 0.003440 -0.021830
7.56348 6.09648 10.34417 -0.003703 -0.004427 -0.002421
10.38806 7.61709 13.51300 0.010588 0.008225 -0.019734
7.54056 6.09485 13.49345 0.014024 -0.031987 0.043796
4.72166 10.66291 10.32834 0.003098 0.003966 0.001767
1.87256 9.13994 10.34606 0.026183 0.002161 -0.004957
4.71775 10.65896 13.47562 0.006815 -0.022050 0.023082
1.90006 9.14044 13.49533 -0.020675 0.006585 0.065565
10.38357 10.66380 10.36004 0.015485 -0.008881 -0.016406
7.56443 9.13946 10.34522 -0.009207 0.003020 -0.001516
10.38798 10.66411 13.51209 0.006994 -0.020586 0.002756
7.54122 9.14028 13.49436 0.020191 0.013883 0.066531
0.92423 1.52842 11.92835 -0.026711 -0.004997 0.007020
3.75503 0.00424 11.90687 -0.006301 0.009347 0.009605
6.58731 1.52788 11.90898 -0.023238 -0.003181 0.024610
9.41974 0.00538 11.93449 -0.012874 -0.002457 0.022950
0.92307 4.57133 11.92890 -0.019683 0.009687 0.017477
3.75498 3.05069 11.90909 0.000725 -0.001778 0.004912
6.58709 4.57277 11.90990 -0.013158 0.003382 0.020684
9.41850 3.05027 11.93439 -0.007030 0.000909 0.016873
0.92048 7.61716 11.92992 -0.009696 0.001991 0.036299
3.75513 6.09668 11.90400 -0.018216 -0.020078 0.004243
6.58623 7.61781 11.91295 0.012386 -0.001572 -0.015058
9.42155 6.09520 11.93474 -0.022233 0.002609 0.030219
0.92154 10.66391 11.92948 -0.012590 -0.006728 0.029449
3.75527 9.13939 11.90213 -0.029804 0.012630 -0.008467
6.58664 10.66239 11.91145 0.001097 0.001289 0.005216
9.42276 9.14014 11.93493 -0.029113 -0.001088 0.033536
2.84237 1.23390 18.19084 0.005491 0.006442 -0.001626
0.94971 3.27305 20.73775 -0.006680 0.002163 -0.013657
6.61262 1.23392 18.19107 -0.004199 0.006653 -0.003390
4.72747 3.27638 20.74056 -0.000616 -0.002121 -0.020374
10.39347 1.23306 18.18890 -0.001054 0.014679 -0.006444
8.50507 3.27313 20.73799 0.007381 0.002313 -0.013599
2.83721 5.29445 18.19286 0.002099 0.013649 -0.001526
0.94441 7.33267 20.73827 0.008007 0.002709 -0.014871
6.61761 5.29451 18.19291 -0.002139 0.013304 -0.000594
4.72737 7.33685 20.73908 0.000751 -0.002883 -0.018280
10.39365 5.29072 18.18502 0.000186 0.001928 -0.008898
8.51044 7.33270 20.73842 -0.008658 0.002799 -0.016133
2.83091 9.35280 18.19445 0.001810 0.007511 -0.002207
0.94744 11.39649 20.73789 0.000456 -0.002640 -0.014645
6.62374 9.35284 18.19426 -0.003230 0.007529 0.001522
4.72741 11.38869 20.73972 0.000217 0.007840 -0.020747
10.39375 9.35391 18.18084 0.001807 0.013770 -0.010543
8.50740 11.39639 20.73810 -0.000537 -0.002805 -0.015298
0.92311 3.31356 16.82740 0.018661 -0.020835 -0.005156
2.83906 1.24470 22.12895 -0.001421 0.005440 -0.048622
4.72770 3.28158 16.81911 -0.001403 -0.011057 -0.002347
6.61580 1.24469 22.12901 0.001510 0.005455 -0.048794
8.53147 3.31231 16.82700 -0.017734 -0.021053 -0.006099
10.39370 1.24510 22.13121 -0.000019 0.005222 -0.043967
0.94820 7.37383 16.80853 0.008454 -0.019266 0.003717
2.84092 5.30528 22.12944 -0.000958 0.005056 -0.047895
4.72702 7.33995 16.85914 0.000457 -0.013702 -0.023263
6.61403 5.30533 22.12938 0.001167 0.005062 -0.047616
8.50780 7.37295 16.80587 -0.009321 -0.019434 0.007220
10.39362 5.30407 22.13061 -0.000096 0.005943 -0.045389
0.93552 11.40105 16.81943 0.013814 -0.013080 -0.001597
2.84249 9.36469 22.12961 0.000262 0.005309 -0.046999
4.72740 11.46069 16.83508 -0.000619 -0.028449 -0.012667
6.61252 9.36462 22.12945 0.000037 0.005268 -0.046433
8.51975 11.40333 16.81782 -0.013596 -0.012689 -0.000287
10.39355 9.36576 22.13005 -0.000141 0.005663 -0.047364
2.83859 3.27766 19.43127 -0.003791 0.006143 -0.043847
0.94639 1.24634 19.49702 0.003857 -0.002280 0.053684
6.61639 3.27786 19.43145 0.003737 0.005629 -0.044706
4.72741 1.24866 19.49549 -0.000498 -0.004757 0.052229
10.39358 3.28042 19.43538 -0.000134 0.000847 -0.052712
8.50846 1.24628 19.49729 -0.003181 -0.001748 0.054921
2.83316 7.33735 19.43449 0.015840 0.007596 -0.056715
0.94965 5.30785 19.49625 0.002628 -0.001908 0.058345
6.62189 7.33749 19.43396 -0.016266 0.007155 -0.056585
4.72745 5.30383 19.49769 0.000320 0.000138 0.045143
10.39355 7.34063 19.42987 0.000392 -0.000493 -0.031451
8.50515 5.30796 19.49620 -0.002711 -0.002752 0.058338
2.83653 11.40001 19.43237 0.005563 0.001771 -0.050423
0.95188 9.36619 19.49522 0.004187 -0.002683 0.062128
6.61852 11.39967 19.43218 -0.005884 0.002726 -0.050621
4.72753 9.36797 19.49946 0.000860 -0.005649 0.037539
10.39354 11.39558 19.43264 0.000285 0.011047 -0.041774
8.50287 9.36611 19.49481 -0.004837 -0.002083 0.061143
-----------------------------------------------------------------------------------
total drift: -0.001755 0.000103 0.001341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3401415604 eV
energy without entropy= -665.3401415604 energy(sigma->0) = -665.34014156
d Force = 0.8736376E-02[ 0.508E-02, 0.124E-01] d Energy = 0.8720552E-02 0.158E-04
d Force =-0.9533732E+02[-0.953E+02,-0.954E+02] d Ewald =-0.9533742E+02 0.928E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008721 1 .order -0.008736 -0.012390 -0.005082
(g-gl).g = 0.183E-01 g.g = 0.190E-01 gl.gl = 0.545E-01
g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho =-0.919E-04
gamma = 0.33546
trial = 0.65297
opt step = 1.10707 (harmonic = 1.10707) maximal distance =0.00478176
next E = -665.341925 (d E = -0.01050)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 15 -------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) : 0.4255450E-02 (-0.8287713E-01)
number of electron 920.0000008 magnetization
augmentation part 141.2117332 magnetization
free energy = -0.636021345922E+03 energy without entropy= -0.636021345922E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6644
total energy-change (2. order) :-0.3663051E-02 (-0.4502771E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2036438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
free energy = -0.636025008973E+03 energy without entropy= -0.636025008973E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7917
total energy-change (2. order) :-0.1277398E-02 (-0.1325671E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2055581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
0.9796 0.3711
free energy = -0.636026286372E+03 energy without entropy= -0.636026286372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7215
total energy-change (2. order) : 0.1677209E-04 (-0.7945807E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2052878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
0.8740 0.8205 0.8205
free energy = -0.636026269600E+03 energy without entropy= -0.636026269600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6634
total energy-change (2. order) : 0.1303056E-03 (-0.2075091E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2056041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
1.6493 1.6493 0.8809 0.6961
free energy = -0.636026139294E+03 energy without entropy= -0.636026139294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6374
total energy-change (2. order) : 0.1037263E-04 (-0.1477116E-03)
number of electron 920.0000008 magnetization
augmentation part 141.2056501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
1.6428 1.6428 0.8110 0.7756 0.7756
free energy = -0.636026128921E+03 energy without entropy= -0.636026128921E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7033
total energy-change (2. order) : 0.2135590E-04 (-0.7803293E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2060940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.5688 1.3196 1.3196 0.6780 1.0502 0.8740
free energy = -0.636026107566E+03 energy without entropy= -0.636026107566E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6380
total energy-change (2. order) : 0.2794262E-04 (-0.1750818E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2059931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.7140 1.3635 1.3635 1.0791 0.7407 0.7407 0.6878
free energy = -0.636026079623E+03 energy without entropy= -0.636026079623E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7490
total energy-change (2. order) :-0.4397007E-05 (-0.1968732E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2060246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.5520 1.3763 1.3763 1.1982 0.8243 0.8243 0.7212 0.5697
free energy = -0.636026084020E+03 energy without entropy= -0.636026084020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7005
total energy-change (2. order) :-0.1917913E-05 (-0.1274470E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2060578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
3.0303 1.7387 1.4202 1.4202 1.1786 1.1786 0.7392 0.7392 0.5590
free energy = -0.636026085938E+03 energy without entropy= -0.636026085938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6039
total energy-change (2. order) :-0.8377217E-05 (-0.1108478E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2060512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.4869 2.4869 1.3710 1.3710 1.1121 1.1121 0.8224 0.8224 0.7338 0.5669
free energy = -0.636026094315E+03 energy without entropy= -0.636026094315E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6452
total energy-change (2. order) :-0.2685396E-05 (-0.8628445E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2060383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.5166 2.5166 1.3840 1.3840 1.1212 1.1212 0.8544 0.8544 0.6635 0.5902
0.4973
free energy = -0.636026097001E+03 energy without entropy= -0.636026097001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5816
total energy-change (2. order) :-0.2129018E-05 (-0.1298950E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2060488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.8144 2.8144 1.4510 1.4510 1.2424 1.2424 0.9988 0.9988 0.7556 0.7556
0.6846 0.5643
free energy = -0.636026099130E+03 energy without entropy= -0.636026099130E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5041
total energy-change (2. order) :-0.4440371E-05 (-0.1858197E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2060472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.8295 2.8295 1.3757 1.3757 1.5089 1.5089 1.0309 1.0309 0.8144 0.8144
0.7273 0.5620 0.6315
free energy = -0.636026103570E+03 energy without entropy= -0.636026103570E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5477
total energy-change (2. order) :-0.1406806E-05 (-0.1383420E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2060586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
4.0218 2.4422 1.7700 1.7700 1.3756 1.3756 1.1512 1.0207 1.0207 0.9077
0.7348 0.7348 0.5609 0.5890
free energy = -0.636026104977E+03 energy without entropy= -0.636026104977E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) :-0.2927583E-05 (-0.7588259E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2060656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
5.1627 2.5436 2.5436 1.3823 1.3823 1.4087 1.4087 1.0833 1.0833 0.8541
0.8541 0.7377 0.7377 0.5639 0.5813
free energy = -0.636026107904E+03 energy without entropy= -0.636026107904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3884
total energy-change (2. order) :-0.1369699E-05 (-0.3186301E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2060670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
5.4604 2.6571 2.6571 1.3738 1.3738 1.5576 1.5576 1.0252 1.0252 0.9447
0.9447 0.7373 0.7373 0.7436 0.5618 0.5854
free energy = -0.636026109274E+03 energy without entropy= -0.636026109274E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2963
total energy-change (2. order) :-0.4476315E-06 (-0.6939372E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2060675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
6.5166 2.9021 2.3026 2.3026 1.3811 1.3811 1.4257 1.4257 1.0520 1.0520
0.9805 0.7553 0.7553 0.7666 0.6769 0.5626 0.5808
free energy = -0.636026109722E+03 energy without entropy= -0.636026109722E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2933
total energy-change (2. order) :-0.4329777E-06 (-0.9641890E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2060672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
6.8548 3.1232 2.3216 2.3216 1.3775 1.3775 1.4473 1.4473 1.0648 1.0648
0.9915 0.9052 0.9052 0.7275 0.7275 0.6465 0.5624 0.5799
free energy = -0.636026110155E+03 energy without entropy= -0.636026110155E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2294
total energy-change (2. order) :-0.1161970E-06 (-0.4286649E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2060672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
7.3323 3.0731 2.2759 2.2759 2.2909 1.3792 1.3792 1.4475 1.4475 1.0366
1.0366 1.0317 0.8282 0.8282 0.7455 0.7455 0.5624 0.5805 0.6357
free energy = -0.636026110271E+03 energy without entropy= -0.636026110271E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2245
total energy-change (2. order) :-0.1258013E-06 (-0.5421059E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2060676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
7.4731 3.6409 2.8218 2.2316 2.2316 1.3798 1.3798 1.3959 1.3959 1.0533
1.0533 1.0379 0.8592 0.8592 0.7934 0.7302 0.7302 0.6309 0.5624 0.5801
free energy = -0.636026110397E+03 energy without entropy= -0.636026110397E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.2942397E-07 (-0.4627959E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2060675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
7.5261 4.1696 2.7054 2.2432 2.2432 1.3760 1.3760 1.5368 1.5368 1.0251
1.0251 1.1259 1.1259 0.9941 0.8550 0.7436 0.7436 0.6954 0.5623 0.5802
0.6253
free energy = -0.636026110426E+03 energy without entropy= -0.636026110426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2150
total energy-change (2. order) :-0.9677024E-08 (-0.4677414E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2060675 magnetization
free energy = -0.636026110436E+03 energy without entropy= -0.636026110436E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0262 2 -92.0349 3 -92.0374 4 -92.0330 5 -92.0391
6 -92.0305 7 -92.0508 8 -92.0327 9 -92.0258 10 -92.0351
11 -92.0342 12 -92.0287 13 -92.0399 14 -92.0302 15 -92.0445
16 -92.0282 17 -92.0249 18 -92.0342 19 -92.0258 20 -92.0392
21 -92.0411 22 -92.0312 23 -92.0310 24 -92.0394 25 -92.0252
26 -92.0335 27 -92.0294 28 -92.0434 29 -92.0406 30 -92.0316
31 -92.0362 32 -92.0442 33 -72.5913 34 -72.5832 35 -72.5825
36 -72.5966 37 -72.5920 38 -72.5839 39 -72.5848 40 -72.5979
41 -72.5935 42 -72.5814 43 -72.5886 44 -72.5950 45 -72.5929
46 -72.5793 47 -72.5872 48 -72.5938 49-112.3218 50-112.3169
51-112.3213 52-112.3200 53-112.3154 54-112.3168 55-112.3241
56-112.3132 57-112.3244 58-112.3276 59-112.3090 60-112.3133
61-112.3250 62-112.3155 63-112.3261 64-112.3230 65-112.3063
66-112.3155 67 -95.9011 68 -95.8488 69 -95.8990 70 -95.8492
71 -95.9004 72 -95.8553 73 -95.8879 74 -95.8490 75 -95.9218
76 -95.8493 77 -95.8877 78 -95.8551 79 -95.8938 80 -95.8514
81 -95.9121 82 -95.8515 83 -95.8937 84 -95.8519 85 -76.3405
86 -76.3332 87 -76.3405 88 -76.3490 89 -76.3346 90 -76.3335
91 -76.3443 92 -76.3357 93 -76.3446 94 -76.3437 95 -76.3252
96 -76.3356 97 -76.3414 98 -76.3395 99 -76.3415 100 -76.3357
101 -76.3315 102 -76.3392
E-fermi : -0.2119 XC(G=0): -4.8126 alpha+bet : -5.1078
Fermi energy: -0.2119136097
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5536 2.00000
2 -74.5460 2.00000
3 -74.5444 2.00000
4 -74.5440 2.00000
5 -74.5415 2.00000
6 -74.5383 2.00000
7 -74.5381 2.00000
8 -74.5346 2.00000
9 -74.5343 2.00000
10 -74.5335 2.00000
11 -74.5316 2.00000
12 -74.5312 2.00000
13 -74.5274 2.00000
14 -74.5268 2.00000
15 -74.5239 2.00000
16 -74.5206 2.00000
17 -39.0077 2.00000
18 -38.9838 2.00000
19 -38.9836 2.00000
20 -38.9456 2.00000
21 -38.9455 2.00000
22 -38.9318 2.00000
23 -38.9315 2.00000
24 -38.8745 2.00000
25 -38.8744 2.00000
26 -38.8743 2.00000
27 -38.8741 2.00000
28 -38.8543 2.00000
29 -38.8540 2.00000
30 -38.8137 2.00000
31 -38.8136 2.00000
32 -38.8128 2.00000
33 -38.7848 2.00000
34 -38.7839 2.00000
35 -38.7815 2.00000
36 -38.7814 2.00000
37 -38.7767 2.00000
38 -38.7765 2.00000
39 -38.7618 2.00000
40 -38.7617 2.00000
41 -38.7605 2.00000
42 -38.7604 2.00000
43 -38.7595 2.00000
44 -38.7591 2.00000
45 -38.7551 2.00000
46 -38.7430 2.00000
47 -38.7402 2.00000
48 -38.7398 2.00000
49 -38.7397 2.00000
50 -38.7376 2.00000
51 -38.7374 2.00000
52 -38.7341 2.00000
53 -38.7311 2.00000
54 -38.7239 2.00000
55 -38.7238 2.00000
56 -38.7161 2.00000
57 -38.7158 2.00000
58 -38.7157 2.00000
59 -38.7155 2.00000
60 -38.6964 2.00000
61 -38.6099 2.00000
62 -38.5797 2.00000
63 -38.5786 2.00000
64 -38.5482 2.00000
65 -24.3373 2.00000
66 -24.3233 2.00000
67 -24.3231 2.00000
68 -24.3229 2.00000
69 -24.3222 2.00000
70 -24.3177 2.00000
71 -24.3171 2.00000
72 -24.3035 2.00000
73 -24.3031 2.00000
74 -24.2842 2.00000
75 -24.2837 2.00000
76 -24.2821 2.00000
77 -24.2817 2.00000
78 -24.2252 2.00000
79 -24.2235 2.00000
80 -24.2084 2.00000
81 -24.2082 2.00000
82 -24.1677 2.00000
83 -24.1657 2.00000
84 -24.1655 2.00000
85 -24.1650 2.00000
86 -24.1641 2.00000
87 -24.1618 2.00000
88 -24.1590 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.31579
E6 (eV) : -16.6241
E8 (eV) : -12.6917
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488425.38092488394.18992************ -0.00414 14.16590 -0.26154
Hartree508030.68854508045.96237************ -0.00182 8.89999 -0.18889
E(xc) -4070.03281 -4069.42992 -4079.35867 0.00000 0.05947 -0.00161
Local ************************************ 0.00571 -22.76451 0.40287
n-local 5147.09891 5124.68526 5210.55388 0.00006 -1.01425 0.03414
augment 2635.35203 2651.76452 2611.33641 0.00002 0.57183 -0.01524
Kinetic 12340.80832 12430.89155 12491.04602 0.00003 0.50582 0.06916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.02030 -29.81916 -20.29317 -0.00000 0.00666 0.00017
-------------------------------------------------------------------------------------
Total -34.27267 12.82383 -7.20649 -0.00014 0.43091 0.03904
in kB -12.22678 4.57491 -2.57092 -0.00005 0.15373 0.01393
external pressure = -3.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.273E-01 0.362E+01 -.840E+03 -.265E-01 -.416E+01 0.836E+03 -.641E-03 0.542E+00 0.356E+01 0.462E-07 -.334E-06 -.295E-06
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-----------------------------------------------------------------------------------------------
-.559E+01 0.642E+00 -.827E+00 -.155E-13 -.795E-12 -.159E-10 0.558E+01 -.642E+00 0.829E+00 -.112E-04 -.117E-04 -.195E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71992 1.52811 10.33129 0.000091 0.000674 0.030092
1.87676 0.00515 10.34513 0.014485 0.002199 0.030900
4.71924 1.52657 13.48211 0.007495 -0.010433 0.071245
1.89964 0.00647 13.49611 0.015261 0.013767 0.024802
10.38428 1.52819 10.35898 0.004311 -0.001894 0.040797
7.56192 0.00464 10.34149 0.008502 -0.000656 0.038625
10.38742 1.52836 13.51098 0.010312 -0.008593 0.064456
7.53968 0.00622 13.49286 0.005994 0.025669 0.018235
4.72039 4.57223 10.32984 0.003883 -0.002502 0.031737
1.87824 3.05038 10.34502 0.012844 -0.000765 0.031284
4.71865 4.57596 13.47984 0.008048 0.023699 0.053268
1.89997 3.04971 13.49577 0.023559 -0.005327 0.007563
10.38392 4.57188 10.35893 0.009879 0.004497 0.036744
7.56108 3.05055 10.34024 0.016558 0.000409 0.039157
10.38755 4.57141 13.51167 0.011459 0.021069 0.044454
7.53910 3.04985 13.49162 -0.000600 -0.010126 -0.000105
4.72207 7.61756 10.32630 0.010551 -0.002130 0.032765
1.87481 6.09544 10.34548 0.016404 -0.002727 0.029273
4.71707 7.61931 13.47383 0.010963 0.007088 0.019154
1.89933 6.09433 13.49649 0.003703 -0.014727 0.050152
10.38316 7.61737 10.35861 0.021984 0.001501 0.029783
7.56332 6.09615 10.34326 -0.004221 0.000184 0.038365
10.38808 7.61719 13.51321 0.014125 0.008092 -0.006158
7.54053 6.09448 13.49460 0.015274 -0.027369 0.044627
4.72124 10.66297 10.32775 0.008419 0.003737 0.032930
1.87367 9.14001 10.34575 0.016442 0.001338 0.027896
4.71777 10.65902 13.47633 0.009702 -0.020596 0.030975
1.89909 9.14047 13.49674 -0.002948 0.006232 0.067331
10.38344 10.66339 10.35872 0.017144 -0.004095 0.032578
7.56432 9.13966 10.34436 -0.012882 0.000056 0.038754
10.38783 10.66387 13.51252 0.013050 -0.020563 0.015806
7.54107 9.14044 13.49580 0.021697 0.011837 0.062587
0.92438 1.52836 11.92988 -0.035580 -0.004192 -0.044420
3.75519 0.00423 11.90806 -0.011321 0.012424 -0.027475
6.58747 1.52789 11.91033 -0.024876 -0.002567 -0.016251
9.42012 0.00527 11.93626 -0.019742 -0.002082 -0.041864
0.92336 4.57147 11.93040 -0.030256 0.008374 -0.034785
3.75507 3.05072 11.91031 -0.002559 -0.004118 -0.038332
6.58720 4.57270 11.91118 -0.013806 0.003068 -0.018115
9.41905 3.05032 11.93635 -0.015216 0.000635 -0.053221
0.92112 7.61719 11.93142 -0.023819 0.002414 -0.018972
3.75547 6.09657 11.90522 -0.027165 -0.019110 -0.025940
6.58622 7.61773 11.91433 0.016547 -0.000341 -0.058651
9.42167 6.09530 11.93625 -0.026530 0.002498 -0.026593
0.92203 10.66381 11.93098 -0.025515 -0.006684 -0.024680
3.75579 9.13947 11.90345 -0.043248 0.011056 -0.036941
6.58670 10.66252 11.91274 0.002528 -0.000277 -0.035137
9.42271 9.14009 11.93629 -0.031542 -0.001068 -0.018865
2.84248 1.23424 18.19098 0.003637 0.006706 -0.001241
0.94939 3.27312 20.73967 -0.002899 0.001786 -0.059710
6.61254 1.23426 18.19121 -0.002670 0.007047 -0.002816
4.72745 3.27634 20.74234 -0.000462 -0.000761 -0.066851
10.39345 1.23338 18.18891 -0.000784 0.014596 -0.003291
8.50542 3.27320 20.73992 0.003416 0.002081 -0.059483
2.83720 5.29479 18.19298 0.003150 0.013371 -0.001281
0.94461 7.33276 20.74017 0.007628 0.002185 -0.061202
6.61762 5.29486 18.19306 -0.003089 0.012775 -0.000798
4.72741 7.33683 20.74085 0.000208 -0.001980 -0.063792
10.39366 5.29107 18.18508 0.000067 0.002827 -0.004798
8.51020 7.33279 20.74031 -0.007730 0.002425 -0.062800
2.83082 9.35315 18.19458 0.005598 0.007585 -0.003088
0.94739 11.39644 20.73977 0.002058 -0.001302 -0.060471
6.62380 9.35317 18.19445 -0.006594 0.007776 -0.000376
4.72743 11.38887 20.74144 -0.000042 0.005983 -0.066394
10.39379 9.35428 18.18079 0.001309 0.012774 -0.004196
8.50744 11.39635 20.73997 -0.001896 -0.001766 -0.061188
0.92401 3.31275 16.82801 0.016122 -0.019912 -0.007535
2.83901 1.24490 22.12418 -0.001082 0.005264 -0.029404
4.72764 3.28108 16.82012 -0.001253 -0.010763 -0.005412
6.61586 1.24491 22.12425 0.001125 0.005180 -0.029674
8.53059 3.31146 16.82748 -0.015215 -0.020140 -0.007895
10.39370 1.24530 22.12660 0.000015 0.005056 -0.024520
0.94866 7.37313 16.80996 0.005953 -0.018528 -0.000521
2.84094 5.30548 22.12471 -0.001037 0.004762 -0.028744
4.72704 7.33934 16.85803 0.000297 -0.013381 -0.020723
6.61401 5.30552 22.12466 0.001253 0.004938 -0.028469
8.50732 7.37223 16.80758 -0.006684 -0.018812 0.002156
10.39361 5.30430 22.12595 -0.000116 0.005789 -0.025882
0.93621 11.40047 16.82048 0.011252 -0.012863 -0.005223
2.84260 9.36489 22.12491 -0.000092 0.005194 -0.027873
4.72737 11.45949 16.83490 -0.000588 -0.026113 -0.012159
6.61242 9.36483 22.12476 0.000442 0.005088 -0.027249
8.51907 11.40280 16.81895 -0.011002 -0.012387 -0.004023
10.39355 9.36599 22.12533 -0.000213 0.005368 -0.028027
2.83836 3.27783 19.43065 -0.002563 0.004284 -0.022288
0.94638 1.24635 19.49738 0.003051 -0.001484 0.059905
6.61662 3.27805 19.43082 0.002500 0.003335 -0.023157
4.72739 1.24863 19.49566 -0.000115 -0.003563 0.060915
10.39358 3.28046 19.43468 -0.000049 -0.000000 -0.034004
8.50850 1.24631 19.49766 -0.002759 -0.001109 0.060999
2.83353 7.33756 19.43369 0.013053 0.005332 -0.034992
0.94961 5.30787 19.49669 0.001605 -0.000964 0.064222
6.62151 7.33771 19.43313 -0.013292 0.004482 -0.034418
4.72747 5.30386 19.49773 0.000141 0.000459 0.054464
10.39357 7.34057 19.42942 0.000236 -0.000225 -0.012463
8.50518 5.30796 19.49664 -0.001549 -0.001568 0.064352
2.83660 11.40008 19.43165 0.005016 0.000561 -0.028865
0.95192 9.36619 19.49575 0.001959 -0.001764 0.067487
6.61844 11.39971 19.43145 -0.005223 0.002325 -0.028942
4.72758 9.36786 19.49928 0.000231 -0.003582 0.048124
10.39355 11.39593 19.43209 0.000208 0.007328 -0.023143
8.50279 9.36612 19.49532 -0.001923 -0.001270 0.066926
-----------------------------------------------------------------------------------
total drift: -0.001746 0.000108 0.001608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3419025936 eV
energy without entropy= -665.3419025936 energy(sigma->0) = -665.34190259
d Force = 0.1772462E-02[ 0.106E-04, 0.353E-02] d Energy = 0.1761033E-02 0.114E-04
d Force =-0.6628313E+02[-0.663E+02,-0.663E+02] d Ewald =-0.6628316E+02 0.306E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 16 -------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.4256485E-02 (-0.1036407E+00)
number of electron 920.0000008 magnetization
augmentation part 141.2021358 magnetization
free energy = -0.636021853941E+03 energy without entropy= -0.636021853941E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.3944379E-02 (-0.4647942E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2069291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
1.0665
free energy = -0.636025798321E+03 energy without entropy= -0.636025798321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7696
total energy-change (2. order) :-0.1020313E-02 (-0.1116430E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2049935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
0.8954 0.8954
free energy = -0.636026818633E+03 energy without entropy= -0.636026818633E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6954
total energy-change (2. order) : 0.9123220E-04 (-0.7674504E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2053858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
1.4766 1.4766 0.6594
free energy = -0.636026727401E+03 energy without entropy= -0.636026727401E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6051
total energy-change (2. order) : 0.1068430E-03 (-0.6899867E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2053438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
1.6346 1.6346 0.8186 0.8186
free energy = -0.636026620558E+03 energy without entropy= -0.636026620558E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7371
total energy-change (2. order) :-0.2727938E-04 (-0.2875769E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2052686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.5588 1.5588 1.0373 1.0373 0.6592
free energy = -0.636026647838E+03 energy without entropy= -0.636026647838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6122
total energy-change (2. order) : 0.1872977E-04 (-0.3224219E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2052892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
2.6281 1.5661 1.5661 1.1236 0.6650 0.6650
free energy = -0.636026629108E+03 energy without entropy= -0.636026629108E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6695
total energy-change (2. order) :-0.3857494E-05 (-0.1560914E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2053534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.5754 1.4197 1.4197 0.9304 0.8683 0.8683 0.5772
free energy = -0.636026632965E+03 energy without entropy= -0.636026632965E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5899
total energy-change (2. order) : 0.6325325E-05 (-0.1727504E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2053664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.5133 1.4408 1.4408 1.2544 1.2544 0.9884 0.6562 0.5872
free energy = -0.636026626640E+03 energy without entropy= -0.636026626640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6647
total energy-change (2. order) :-0.6093469E-06 (-0.8709112E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2053717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.6499 1.2808 1.2808 1.5527 1.5527 1.0951 0.7784 0.7784 0.5839
free energy = -0.636026627249E+03 energy without entropy= -0.636026627249E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6012
total energy-change (2. order) :-0.1480206E-05 (-0.8404939E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2053880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.6084 2.2293 1.3045 1.3045 1.0550 1.0550 0.9718 0.9718 0.6477 0.5837
free energy = -0.636026628730E+03 energy without entropy= -0.636026628730E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 12) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 30
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.7834897E-06 (-0.2290974E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2053952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.5776 2.5776 1.3664 1.3664 1.1474 1.1474 1.0030 1.0030 0.6377 0.5868
0.5868
free energy = -0.636026629513E+03 energy without entropy= -0.636026629513E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5086
total energy-change (2. order) :-0.7512281E-06 (-0.1215859E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2053989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
3.1890 2.4892 1.4931 1.4931 1.2299 1.2299 1.0273 1.0273 0.8143 0.7899
0.5860 0.6013
free energy = -0.636026630264E+03 energy without entropy= -0.636026630264E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5236
total energy-change (2. order) :-0.1405046E-05 (-0.1538613E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2054007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
3.2468 2.3979 1.5884 1.5884 1.2262 1.2262 1.2022 1.2022 0.9245 0.9245
0.7075 0.5893 0.5893
free energy = -0.636026631669E+03 energy without entropy= -0.636026631669E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3533
total energy-change (2. order) :-0.6391783E-06 (-0.1467071E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2054036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
3.7163 2.2974 2.2974 1.4539 1.4539 1.2229 1.2229 1.3679 0.9807 0.9807
0.7142 0.7142 0.5894 0.5894
free energy = -0.636026632309E+03 energy without entropy= -0.636026632309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 36
--------------------------------------------
eigenvalue-minimisations : 3823
total energy-change (2. order) :-0.9361975E-06 (-0.2856310E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2054049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
4.6480 2.4721 2.4721 1.5077 1.5077 1.2187 1.2187 1.0691 1.0691 1.0855
0.9437 0.6782 0.6782 0.5862 0.5862
free energy = -0.636026633245E+03 energy without entropy= -0.636026633245E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3443
total energy-change (2. order) :-0.4476460E-06 (-0.1250403E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2054057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
5.1163 2.7344 2.4622 1.5111 1.5111 1.2332 1.2332 1.3741 1.3741 1.0125
0.9158 0.9158 0.7438 0.6405 0.5851 0.5851
free energy = -0.636026633692E+03 energy without entropy= -0.636026633692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3085443E-06 (-0.9730354E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2054063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
6.1916 3.1373 2.2987 2.1737 1.4614 1.4614 1.2295 1.2295 1.1883 1.1883
0.9271 0.9271 0.7817 0.7087 0.6139 0.5844 0.5844
free energy = -0.636026634001E+03 energy without entropy= -0.636026634001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 24
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 53
--------------------------------------------
eigenvalue-minimisations : 2639
total energy-change (2. order) :-0.1348380E-06 (-0.7035669E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2054066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
7.0215 3.1898 2.4124 2.2448 1.4550 1.4550 1.2331 1.2331 1.4039 1.4039
0.9730 0.9182 0.9182 0.7023 0.6840 0.5839 0.5839 0.6267
free energy = -0.636026634136E+03 energy without entropy= -0.636026634136E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2303
total energy-change (2. order) :-0.4807953E-07 (-0.5628993E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2054065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
7.7993 3.3070 2.6533 2.1143 1.6255 1.6255 1.4320 1.4320 1.2295 1.2295
0.9920 0.9214 0.9214 0.8115 0.7380 0.6722 0.5825 0.5825 0.6092
free energy = -0.636026634184E+03 energy without entropy= -0.636026634184E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1784065E-07 (-0.6695329E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2054066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6360
8.0141 3.3445 2.7404 2.0516 2.0516 1.4540 1.4540 1.2302 1.2302 1.2116
1.2116 0.9428 0.9428 0.9683 0.7561 0.7114 0.6557 0.5854 0.5854 0.5787
free energy = -0.636026634202E+03 energy without entropy= -0.636026634202E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3245077E-08 (-0.5016153E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2054066 magnetization
free energy = -0.636026634205E+03 energy without entropy= -0.636026634205E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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101 -76.3298 102 -76.3371
E-fermi : -0.2283 XC(G=0): -4.8121 alpha+bet : -5.1078
Fermi energy: -0.2283274528
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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47.414 54.457 -0.000 0.052 -0.001 -0.000 0.070 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.31987
E6 (eV) : -16.6266
E8 (eV) : -12.6933
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488548.95763488540.61716************ -0.00273 11.82341 -0.74273
Hartree508158.24409508186.87394************ -0.00131 7.57571 -0.30654
E(xc) -4070.01602 -4069.37006 -4079.32699 0.00000 0.05370 -0.00150
Local ************************************ 0.00386 -19.11683 1.00850
n-local 5146.79113 5124.93840 5210.33801 0.00010 -1.00597 -0.01188
augment 2635.32426 2651.84102 2611.32648 0.00001 0.54097 -0.01050
Kinetic 12340.92929 12430.56500 12490.80359 -0.00001 0.52067 0.02936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.02451 -29.82100 -20.29486 -0.00000 0.00624 0.00014
-------------------------------------------------------------------------------------
Total -34.48681 12.80362 -7.56837 -0.00009 0.39790 -0.03514
in kB -12.30318 4.56770 -2.70002 -0.00003 0.14195 -0.01254
external pressure = -3.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.339E+00 -.142E+00 -.219E+04 0.347E+00 0.139E+00 0.219E+04 -.756E-02 0.685E-02 -.169E+01 -.148E-06 -.177E-06 -.106E-05
0.284E+01 0.606E+01 0.148E+03 -.285E+01 -.614E+01 -.150E+03 0.678E-02 0.599E-01 0.190E+01 0.996E-06 0.131E-05 -.129E-05
-.320E-01 0.261E+00 -.219E+04 0.324E-01 -.271E+00 0.220E+04 -.528E-03 0.158E-01 -.169E+01 -.184E-07 -.140E-06 -.121E-05
-.396E+01 0.500E-01 0.146E+03 0.398E+01 -.655E-01 -.148E+03 -.111E-01 0.408E-02 0.187E+01 -.160E-05 0.130E-05 -.557E-06
0.120E+01 0.110E+00 -.219E+04 -.122E+01 -.117E+00 0.219E+04 0.230E-01 0.118E-01 -.169E+01 0.208E-06 -.231E-06 -.115E-05
-.182E+00 0.112E+02 0.146E+03 0.187E+00 -.114E+02 -.148E+03 -.565E-02 0.106E+00 0.188E+01 0.686E-07 0.206E-05 0.171E-05
-.117E+01 0.111E+00 -.219E+04 0.119E+01 -.118E+00 0.219E+04 -.220E-01 0.116E-01 -.169E+01 -.186E-06 -.222E-06 -.108E-05
0.420E+01 0.510E+00 0.147E+03 -.422E+01 -.538E+00 -.149E+03 0.186E-01 0.175E-01 0.189E+01 0.160E-05 0.113E-05 -.715E-06
-.265E-01 -.299E-01 -.219E+04 0.271E-01 0.262E-01 0.220E+04 -.812E-03 0.857E-02 -.169E+01 -.777E-08 -.366E-06 -.111E-05
-.198E+00 0.318E+01 -.837E+03 0.228E+00 -.363E+01 0.834E+03 -.309E-01 0.453E+00 0.335E+01 0.306E-06 0.992E-06 -.201E-05
-.171E+01 -.151E+01 -.916E+03 0.187E+01 0.154E+01 0.919E+03 -.155E+00 -.366E-01 -.327E+01 -.471E-06 -.727E-06 -.129E-05
0.193E+00 0.321E+01 -.837E+03 -.223E+00 -.366E+01 0.834E+03 0.306E-01 0.453E+00 0.335E+01 -.294E-06 0.108E-05 -.232E-05
-.629E-01 -.900E+00 -.919E+03 0.643E-01 0.839E+00 0.922E+03 -.111E-02 0.589E-01 -.369E+01 -.313E-08 -.106E-05 -.285E-05
-.388E-02 0.348E+01 -.841E+03 0.461E-02 -.398E+01 0.837E+03 -.698E-03 0.499E+00 0.348E+01 -.599E-07 0.109E-05 -.332E-05
0.179E+01 -.149E+01 -.916E+03 -.195E+01 0.153E+01 0.919E+03 0.159E+00 -.374E-01 -.328E+01 0.606E-06 -.513E-06 -.135E-05
-.112E+01 0.316E+01 -.840E+03 0.118E+01 -.362E+01 0.836E+03 -.515E-01 0.460E+00 0.328E+01 0.143E-05 0.972E-06 -.290E-05
0.397E-01 -.128E+01 -.917E+03 -.172E+00 0.124E+01 0.921E+03 0.132E+00 0.418E-01 -.340E+01 -.242E-06 -.824E-06 -.145E-05
0.105E+01 0.316E+01 -.839E+03 -.111E+01 -.362E+01 0.836E+03 0.523E-01 0.459E+00 0.326E+01 -.161E-05 0.105E-05 -.286E-05
-.253E-02 -.166E+01 -.916E+03 -.405E-02 0.178E+01 0.920E+03 0.655E-02 -.111E+00 -.342E+01 0.424E-07 0.749E-07 -.260E-05
0.665E-01 0.337E+01 -.837E+03 -.677E-01 -.384E+01 0.833E+03 0.130E-02 0.475E+00 0.365E+01 0.149E-06 0.907E-06 -.174E-05
-.199E-01 -.131E+01 -.917E+03 0.155E+00 0.127E+01 0.920E+03 -.136E+00 0.422E-01 -.340E+01 0.272E-06 -.109E-05 -.155E-05
-.790E+00 0.317E+01 -.838E+03 0.820E+00 -.362E+01 0.835E+03 -.272E-01 0.454E+00 0.332E+01 0.109E-05 0.114E-05 -.227E-05
0.164E+01 -.142E+01 -.919E+03 -.206E+01 0.145E+01 0.922E+03 0.423E+00 -.277E-01 -.356E+01 -.151E-07 -.689E-06 -.104E-05
0.753E+00 0.312E+01 -.838E+03 -.784E+00 -.357E+01 0.834E+03 0.277E-01 0.452E+00 0.332E+01 -.119E-05 0.973E-06 -.247E-05
0.439E-01 -.133E+01 -.913E+03 -.575E-01 0.129E+01 0.917E+03 0.132E-01 0.416E-01 -.310E+01 0.210E-07 -.924E-06 -.254E-05
0.257E-01 0.358E+01 -.839E+03 -.249E-01 -.409E+01 0.835E+03 -.641E-03 0.516E+00 0.354E+01 0.412E-07 0.117E-05 -.254E-05
-.165E+01 -.141E+01 -.918E+03 0.208E+01 0.144E+01 0.922E+03 -.430E+00 -.280E-01 -.356E+01 -.307E-07 -.494E-06 -.122E-05
-----------------------------------------------------------------------------------------------
-.541E+01 0.588E+00 -.132E+00 0.179E-12 -.361E-12 -.114E-10 0.541E+01 -.588E+00 0.134E+00 -.927E-05 -.274E-04 -.299E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72038 1.52809 10.33216 -0.006103 0.000672 0.016097
1.87697 0.00535 10.34553 0.007601 -0.002477 0.026442
4.71917 1.52618 13.48569 -0.001890 -0.003232 0.015697
1.90003 0.00699 13.49728 0.002077 0.009277 -0.003483
10.38479 1.52801 10.35991 -0.008367 -0.001909 0.023734
7.56210 0.00475 10.34214 0.004502 0.002051 0.027901
10.38735 1.52797 13.51404 0.001154 -0.003777 0.012701
7.53998 0.00739 13.49403 -0.000738 0.009712 -0.004246
4.72066 4.57217 10.33067 0.000710 -0.002991 0.018665
1.87791 3.05030 10.34520 0.011441 0.001263 0.028101
4.71877 4.57681 13.48256 -0.001159 0.008459 0.008055
1.90082 3.04952 13.49606 0.005358 -0.003854 -0.015466
10.38441 4.57234 10.35954 -0.001600 0.004307 0.027445
7.56158 3.05054 10.34088 0.007017 -0.000749 0.032743
10.38768 4.57235 13.51384 0.000878 0.009362 0.006309
7.53923 3.04939 13.49190 -0.003362 -0.004584 -0.011116
4.72182 7.61744 10.32698 0.008826 -0.002140 0.026912
1.87578 6.09523 10.34614 -0.000207 0.001562 0.023394
4.71759 7.61954 13.47492 0.001637 0.005342 -0.021938
1.89900 6.09377 13.49900 -0.001111 -0.009330 0.010249
10.38370 7.61755 10.35854 0.010859 0.001199 0.035467
7.56305 6.09591 10.34397 -0.001588 -0.002717 0.022390
10.38860 7.61756 13.51314 0.000161 0.003911 -0.010165
7.54105 6.09322 13.49705 0.001845 -0.007795 0.003261
4.72123 10.66316 10.32850 0.006976 0.004366 0.022697
1.87508 9.14011 10.34653 -0.008017 -0.000345 0.020498
4.71813 10.65832 13.47796 0.000302 -0.010654 -0.007499
1.89829 9.14071 13.50019 -0.002114 0.003860 0.017753
10.38395 10.66293 10.35893 0.006322 -0.003594 0.032198
7.56377 9.13980 10.34512 -0.006970 0.001376 0.019586
10.38820 10.66295 13.51340 0.000570 -0.009500 -0.003068
7.54173 9.14098 13.49910 0.003377 0.002627 0.007902
0.92321 1.52817 11.92940 -0.012121 0.000160 0.005560
3.75490 0.00468 11.90794 0.004742 0.004294 0.023726
6.58670 1.52780 11.91074 -0.015613 -0.000122 0.005928
9.41968 0.00511 11.93605 0.000587 0.001381 0.000294
0.92248 4.57186 11.93024 -0.007664 0.000754 0.005017
3.75505 3.05059 11.90983 0.014366 -0.003006 0.022352
6.58679 4.57276 11.91146 -0.007528 0.001584 0.014282
9.41890 3.05038 11.93588 0.005561 -0.000448 0.003650
0.92074 7.61730 11.93184 0.005389 0.001430 0.004009
3.75474 6.09580 11.90518 -0.009391 0.000903 0.024999
6.58681 7.61767 11.91323 0.014164 0.001838 0.028647
9.42080 6.09546 11.93640 -0.005822 -0.001826 -0.004493
0.92148 10.66350 11.93119 -0.000796 -0.002376 0.004521
3.75461 9.13992 11.90308 -0.019682 -0.002255 0.023591
6.58684 10.66261 11.91243 0.004577 -0.003352 0.023252
9.42154 9.14003 11.93661 -0.009717 0.000897 -0.008217
2.84269 1.23473 18.19103 0.000070 0.007398 0.007129
0.94905 3.27323 20.73895 0.001604 0.001443 -0.053342
6.61239 1.23476 18.19120 0.000392 0.007848 0.006334
4.72742 3.27629 20.74124 -0.000109 0.000669 -0.058871
10.39341 1.23414 18.18880 -0.000331 0.012847 0.008824
8.50580 3.27333 20.73919 -0.001478 0.001788 -0.052920
2.83730 5.29552 18.19302 0.002504 0.011602 0.006480
0.94503 7.33291 20.73936 0.004946 0.001880 -0.054561
6.61751 5.29557 18.19314 -0.002422 0.010787 0.006529
4.72745 7.33675 20.73985 -0.000344 -0.000625 -0.055957
10.39368 5.29142 18.18494 0.000046 0.005680 0.009780
8.50975 7.33295 20.73945 -0.004492 0.002233 -0.055934
2.83095 9.35367 18.19456 0.006878 0.008126 0.003637
0.94742 11.39636 20.73898 0.002898 0.000159 -0.053757
6.62361 9.35370 18.19457 -0.007322 0.008478 0.004758
4.72744 11.38922 20.74031 -0.000215 0.003953 -0.057896
10.39388 9.35500 18.18060 0.000696 0.010529 0.013461
8.50741 11.39625 20.73915 -0.002586 -0.000478 -0.054278
0.92525 3.31145 16.82819 0.012634 -0.018113 -0.008075
2.83893 1.24525 22.11964 -0.000625 0.004907 -0.016236
4.72755 3.28032 16.82066 -0.001013 -0.010308 -0.006097
6.61595 1.24525 22.11970 0.000604 0.004749 -0.016546
8.52940 3.31013 16.82755 -0.011889 -0.018436 -0.008083
10.39370 1.24562 22.12235 0.000068 0.004710 -0.011626
0.94920 7.37195 16.81098 0.002681 -0.017085 -0.002589
2.84092 5.30580 22.12021 -0.000748 0.004293 -0.015727
4.72706 7.33841 16.85647 0.000085 -0.012795 -0.017010
6.61404 5.30584 22.12018 0.000925 0.004580 -0.015524
8.50673 7.37104 16.80891 -0.003232 -0.017576 -0.000740
10.39361 5.30467 22.12161 -0.000097 0.005331 -0.012706
0.93712 11.39958 16.82106 0.007927 -0.012543 -0.006785
2.84268 9.36523 22.12047 0.000036 0.004859 -0.015036
4.72732 11.45767 16.83434 -0.000529 -0.022667 -0.009901
6.61236 9.36516 22.12035 0.000310 0.004717 -0.014484
8.51818 11.40197 16.81963 -0.007706 -0.011809 -0.005834
10.39355 9.36636 22.12087 -0.000229 0.004913 -0.014703
2.83811 3.27811 19.42940 -0.000635 0.001357 -0.020213
0.94649 1.24630 19.49980 0.001526 0.000034 0.027920
6.61688 3.27831 19.42954 0.000588 0.000243 -0.020940
4.72736 1.24848 19.49796 0.000246 -0.001320 0.031424
10.39357 3.28049 19.43295 0.000051 -0.001085 -0.032468
8.50842 1.24629 19.50012 -0.001631 0.000232 0.028440
2.83426 7.33790 19.43186 0.007917 0.001670 -0.029956
0.94964 5.30786 19.49932 0.000360 0.000411 0.030719
6.62076 7.33804 19.43129 -0.008030 0.000653 -0.029154
4.72749 5.30389 19.49970 -0.000023 0.001181 0.027265
10.39359 7.34052 19.42864 0.000169 -0.000282 -0.015665
8.50515 5.30790 19.49927 -0.000235 0.000055 0.030891
2.83683 11.40015 19.43009 0.003576 -0.001130 -0.025458
0.95202 9.36612 19.49857 0.000447 -0.000157 0.032653
6.61820 11.39981 19.42987 -0.003688 0.000957 -0.025448
4.72763 9.36765 19.50088 -0.000364 -0.000549 0.023390
10.39356 11.39646 19.43085 0.000180 0.001956 -0.024059
8.50265 9.36608 19.49809 0.000169 0.000176 0.032612
-----------------------------------------------------------------------------------
total drift: -0.001718 0.000071 0.001958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3465083177 eV
energy without entropy= -665.3465083177 energy(sigma->0) = -665.34650832
d Force = 0.4607899E-02[ 0.287E-02, 0.634E-02] d Energy = 0.4605724E-02 0.217E-05
d Force =-0.1291697E+03[-0.129E+03,-0.129E+03] d Ewald =-0.1291697E+03-0.997E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004606 1 .order -0.004608 -0.006343 -0.002872
(g-gl).g = 0.850E-02 g.g = 0.852E-02 gl.gl = 0.190E-01
g(Force) = 0.852E-02 g(Stress)= 0.000E+00 ortho = 0.233E-04
gamma = 0.44708
trial = 0.74379
opt step = 1.35929 (harmonic = 1.35929) maximal distance =0.00654376
next E = -665.347699 (d E = -0.00580)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 17 -------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.5464159E-02 (-0.7097357E-01)
number of electron 920.0000008 magnetization
augmentation part 141.2021376 magnetization
free energy = -0.636021170043E+03 energy without entropy= -0.636021170043E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.2700276E-02 (-0.3183256E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2060426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
1.0671
free energy = -0.636023870319E+03 energy without entropy= -0.636023870319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7701
total energy-change (2. order) :-0.6983292E-03 (-0.7642462E-03)
number of electron 920.0000008 magnetization
augmentation part 141.2044961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975 0.8975
free energy = -0.636024568649E+03 energy without entropy= -0.636024568649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6959
total energy-change (2. order) : 0.6281056E-04 (-0.5256572E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2048373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
1.4793 1.4793 0.6619
free energy = -0.636024505838E+03 energy without entropy= -0.636024505838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6032
total energy-change (2. order) : 0.7289328E-04 (-0.4722158E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2048049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
1.6343 1.6343 0.8197 0.8197
free energy = -0.636024432945E+03 energy without entropy= -0.636024432945E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.1851787E-04 (-0.1968549E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2047414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.5592 1.5592 1.0286 1.0286 0.6592
free energy = -0.636024451463E+03 energy without entropy= -0.636024451463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6121
total energy-change (2. order) : 0.1252814E-04 (-0.2114329E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2047613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.6303 1.5709 1.5709 1.1268 0.6651 0.6651
free energy = -0.636024438935E+03 energy without entropy= -0.636024438935E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6705
total energy-change (2. order) :-0.2787798E-05 (-0.1097931E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2048192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.5782 1.4223 1.4223 0.9369 0.8623 0.8623 0.5765
free energy = -0.636024441722E+03 energy without entropy= -0.636024441722E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5890
total energy-change (2. order) : 0.4521746E-05 (-0.1211102E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2048264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
2.5121 1.4357 1.4357 1.2526 1.2526 0.9900 0.6578 0.5861
free energy = -0.636024437201E+03 energy without entropy= -0.636024437201E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6502
total energy-change (2. order) :-0.3986934E-06 (-0.6072936E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2048302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.6432 1.2816 1.2816 1.5870 1.5168 1.1032 0.7751 0.7751 0.5833
free energy = -0.636024437599E+03 energy without entropy= -0.636024437599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5999
total energy-change (2. order) :-0.1075416E-05 (-0.5519200E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2048447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.6138 2.2301 1.3043 1.3043 1.0472 1.0472 0.9716 0.9716 0.6471 0.5828
free energy = -0.636024438675E+03 energy without entropy= -0.636024438675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5773
total energy-change (2. order) :-0.5737238E-06 (-0.1520100E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2048484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
2.5741 2.5741 1.3651 1.3651 1.1452 1.1452 1.0042 1.0042 0.6310 0.5936
0.5936
free energy = -0.636024439248E+03 energy without entropy= -0.636024439248E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4996
total energy-change (2. order) :-0.5522597E-06 (-0.8888442E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2048524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
3.2051 2.4892 1.4922 1.4922 1.2359 1.2359 1.0260 1.0260 0.7997 0.7997
0.5844 0.6051
free energy = -0.636024439801E+03 energy without entropy= -0.636024439801E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5026
total energy-change (2. order) :-0.1059481E-05 (-0.1011632E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2048535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
3.2611 2.4011 1.5737 1.5737 1.2387 1.2387 1.1734 1.1734 0.9209 0.9209
0.7090 0.5900 0.5900
free energy = -0.636024440860E+03 energy without entropy= -0.636024440860E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.4487083E-06 (-0.1062482E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2048562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
3.6557 2.3066 2.3066 1.4536 1.4536 1.2320 1.2320 1.3447 0.9858 0.9858
0.7101 0.7101 0.5888 0.5888
free energy = -0.636024441309E+03 energy without entropy= -0.636024441309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.7036288E-06 (-0.2030304E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2048569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
4.6222 2.4791 2.4791 1.5020 1.5020 1.2258 1.2258 1.0478 1.0478 1.0997
0.9409 0.6805 0.6805 0.5853 0.5862
free energy = -0.636024442013E+03 energy without entropy= -0.636024442013E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.3383029E-06 (-0.9642597E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2048579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
4.9375 2.6064 2.6064 1.5428 1.5428 1.2406 1.2406 1.3109 1.3109 0.9616
0.9616 0.8915 0.7526 0.6438 0.5849 0.5849
free energy = -0.636024442351E+03 energy without entropy= -0.636024442351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.2134475E-06 (-0.7325489E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2048583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
6.2888 3.1553 2.3531 2.1611 1.4606 1.4606 1.2364 1.2364 1.1602 1.1602
0.9483 0.9483 0.7763 0.7125 0.5851 0.5851 0.6199
free energy = -0.636024442564E+03 energy without entropy= -0.636024442564E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2594
total energy-change (2. order) :-0.1133594E-06 (-0.6655043E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2048586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
7.1111 3.1857 2.4296 2.2309 1.4736 1.4736 1.2403 1.2403 1.3267 1.3267
0.9667 0.9164 0.9164 0.6937 0.6937 0.5841 0.5841 0.6391
free energy = -0.636024442678E+03 energy without entropy= -0.636024442678E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2206
total energy-change (2. order) :-0.2718298E-07 (-0.5577549E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2048586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
7.7866 3.3138 2.6153 2.1043 1.6498 1.6498 1.4276 1.4276 1.2369 1.2369
0.9442 0.9442 0.9457 0.8244 0.7334 0.6618 0.6029 0.5813 0.5813
free energy = -0.636024442705E+03 energy without entropy= -0.636024442705E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1350418E-07 (-0.4851728E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2048586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
8.0671 3.3336 2.7767 2.0625 2.0625 1.4478 1.4478 1.2366 1.2366 1.2993
0.9489 0.9489 0.9968 0.9968 0.7443 0.6945 0.6562 0.5846 0.5846 0.5801
free energy = -0.636024442718E+03 energy without entropy= -0.636024442718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1958
total energy-change (2. order) :-0.9749783E-09 (-0.4092511E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2048586 magnetization
free energy = -0.636024442719E+03 energy without entropy= -0.636024442719E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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11 -92.0316 12 -92.0261 13 -92.0405 14 -92.0299 15 -92.0425
16 -92.0280 17 -92.0250 18 -92.0349 19 -92.0205 20 -92.0370
21 -92.0388 22 -92.0330 23 -92.0326 24 -92.0374 25 -92.0261
26 -92.0350 27 -92.0258 28 -92.0410 29 -92.0394 30 -92.0341
31 -92.0362 32 -92.0409 33 -72.5926 34 -72.5844 35 -72.5829
36 -72.5980 37 -72.5933 38 -72.5853 39 -72.5854 40 -72.5995
41 -72.5948 42 -72.5828 43 -72.5904 44 -72.5962 45 -72.5942
46 -72.5811 47 -72.5883 48 -72.5949 49-112.3209 50-112.3066
51-112.3210 52-112.3097 53-112.3170 54-112.3063 55-112.3226
56-112.3028 57-112.3227 58-112.3163 59-112.3125 60-112.3031
61-112.3229 62-112.3051 63-112.3233 64-112.3123 65-112.3115
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71 -95.9016 72 -95.8534 73 -95.8920 74 -95.8471 75 -95.9177
76 -95.8473 77 -95.8916 78 -95.8529 79 -95.8966 80 -95.8491
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96 -76.3311 97 -76.3371 98 -76.3359 99 -76.3373 100 -76.3304
101 -76.3283 102 -76.3353
E-fermi : -0.2722 XC(G=0): -4.8117 alpha+bet : -5.1078
Fermi energy: -0.2721775796
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.32325
E6 (eV) : -16.6287
E8 (eV) : -12.6946
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488651.23783488661.78925************ -0.00150 9.89149 -1.12965
Hartree508263.79742508303.46247************ -0.00083 6.48421 -0.40082
E(xc) -4070.00257 -4069.32104 -4079.30133 0.00000 0.04893 -0.00141
Local ************************************ 0.00220 -16.10945 1.49605
n-local 5146.53933 5125.15100 5210.16007 0.00013 -0.99894 -0.04906
augment 2635.30106 2651.90382 2611.31777 -0.00000 0.51536 -0.00665
Kinetic 12341.03360 12430.29768 12490.60828 -0.00005 0.53331 -0.00329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.02799 -29.82253 -20.29625 -0.00000 0.00590 0.00013
-------------------------------------------------------------------------------------
Total -34.65807 12.79334 -7.86340 -0.00006 0.37082 -0.09470
in kB -12.36427 4.56403 -2.80527 -0.00002 0.13229 -0.03378
external pressure = -3.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.833E+01 -.101E+00 0.191E+04 0.813E+01 0.103E+00 -.191E+04 0.186E+00 -.950E-03 0.442E+01 0.330E-07 0.109E-06 -.467E-05
-.583E+01 0.215E+00 0.190E+04 0.562E+01 -.215E+00 -.191E+04 0.215E+00 -.682E-02 0.444E+01 -.380E-06 -.109E-07 -.426E-05
-.840E+01 0.948E+00 0.222E+03 0.825E+01 -.965E+00 -.218E+03 0.143E+00 0.196E-01 -.452E+01 0.421E-06 0.569E-07 -.141E-05
-.125E+02 -.196E+01 0.222E+03 0.123E+02 0.199E+01 -.217E+03 0.116E+00 -.275E-01 -.458E+01 -.493E-06 -.427E-06 -.176E-05
-.831E+01 0.720E-03 0.190E+04 0.815E+01 -.888E-03 -.191E+04 0.149E+00 -.176E-02 0.442E+01 0.850E-07 0.247E-06 -.365E-05
-.115E+02 0.864E-02 0.191E+04 0.114E+02 -.126E-01 -.191E+04 0.168E+00 0.825E-02 0.443E+01 0.452E-06 -.285E-06 -.438E-05
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-.861E+01 0.243E+00 0.191E+04 0.841E+01 -.246E+00 -.191E+04 0.199E+00 0.474E-03 0.443E+01 -.111E-06 0.218E-06 -.423E-05
-.603E+01 -.993E-01 0.190E+04 0.582E+01 0.993E-01 -.191E+04 0.227E+00 0.294E-02 0.444E+01 -.436E-06 0.186E-06 -.426E-05
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0.168E+02 0.344E+00 0.247E+04 -.168E+02 -.339E+00 -.247E+04 -.280E-01 -.454E-02 0.496E-02 0.126E-05 -.108E-05 -.345E-05
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0.171E+02 -.406E+00 0.247E+04 -.171E+02 0.404E+00 -.247E+04 -.436E-01 0.447E-02 -.234E-01 -.508E-05 -.149E-06 -.402E-05
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0.958E+01 -.749E+01 -.591E+03 -.995E+01 0.809E+01 0.577E+03 0.354E+00 -.597E+00 0.131E+02 -.410E-05 -.498E-05 0.114E-05
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0.354E+00 -.712E-01 -.219E+04 -.363E+00 0.685E-01 0.220E+04 0.830E-02 0.657E-02 -.167E+01 0.435E-07 0.544E-07 -.404E-05
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0.174E+01 -.137E+01 -.919E+03 -.216E+01 0.139E+01 0.923E+03 0.419E+00 -.213E-01 -.357E+01 0.149E-06 -.695E-06 -.525E-06
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-----------------------------------------------------------------------------------------------
-.526E+01 0.544E+00 0.441E+00 0.431E-12 -.948E-12 -.819E-11 0.526E+01 -.543E+00 -.439E+00 -.123E-04 -.236E-04 -.260E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72076 1.52808 10.33288 -0.011245 0.000666 0.004444
1.87714 0.00552 10.34586 0.001901 -0.006345 0.022738
4.71912 1.52586 13.48865 -0.009525 0.002634 -0.030005
1.90035 0.00742 13.49825 -0.008779 0.005566 -0.026780
10.38520 1.52785 10.36069 -0.018947 -0.001925 0.009512
7.56225 0.00483 10.34269 0.001173 0.004296 0.019002
10.38728 1.52765 13.51658 -0.006301 0.000156 -0.029871
7.54024 0.00836 13.49500 -0.006266 -0.003441 -0.022764
4.72088 4.57212 10.33136 -0.001918 -0.003394 0.007808
1.87763 3.05023 10.34534 0.010280 0.002941 0.025468
4.71886 4.57751 13.48482 -0.008673 -0.004012 -0.029139
1.90152 3.04936 13.49630 -0.009657 -0.002630 -0.034414
10.38482 4.57272 10.36004 -0.011146 0.004150 0.019704
7.56200 3.05053 10.34140 -0.000908 -0.001704 0.027405
10.38778 4.57313 13.51563 -0.007784 -0.000236 -0.025090
7.53934 3.04901 13.49213 -0.005642 0.000006 -0.020204
4.72161 7.61734 10.32754 0.007395 -0.002150 0.022061
1.87658 6.09505 10.34668 -0.014004 0.005107 0.018456
4.71802 7.61973 13.47582 -0.006033 0.003894 -0.055733
1.89873 6.09330 13.50107 -0.005055 -0.004893 -0.022626
10.38415 7.61770 10.35847 0.001664 0.000945 0.040151
7.56282 6.09571 10.34455 0.000598 -0.005154 0.009107
10.38904 7.61786 13.51309 -0.011413 0.000451 -0.013440
7.54148 6.09219 13.49907 -0.009121 0.008212 -0.030738
4.72123 10.66331 10.32912 0.005781 0.004891 0.014220
1.87624 9.14019 10.34717 -0.028395 -0.001736 0.014216
4.71843 10.65774 13.47931 -0.007412 -0.002481 -0.039162
1.89762 9.14091 13.50305 -0.001432 0.001914 -0.023072
10.38438 10.66256 10.35910 -0.002642 -0.003174 0.031868
7.56332 9.13992 10.34575 -0.002053 0.002494 0.003623
10.38850 10.66219 13.51414 -0.009722 -0.000381 -0.018613
7.54228 9.14143 13.50183 -0.011548 -0.004860 -0.037009
0.92224 1.52800 11.92901 0.007388 0.003755 0.046886
3.75466 0.00505 11.90784 0.017907 -0.002433 0.065924
6.58606 1.52773 11.91107 -0.007866 0.001901 0.024281
9.41933 0.00499 11.93588 0.017321 0.004184 0.035062
0.92175 4.57219 11.93012 0.011023 -0.005549 0.037901
3.75503 3.05048 11.90943 0.028150 -0.002076 0.072264
6.58645 4.57281 11.91170 -0.002315 0.000327 0.041074
9.41878 3.05043 11.93549 0.022591 -0.001310 0.050474
0.92042 7.61739 11.93219 0.029455 0.000606 0.022891
3.75413 6.09517 11.90516 0.005322 0.017406 0.067056
6.58730 7.61761 11.91232 0.011924 0.003594 0.100505
9.42009 6.09559 11.93653 0.011304 -0.005376 0.013783
0.92102 10.66323 11.93137 0.019572 0.001200 0.028594
3.75364 9.14030 11.90278 -0.000018 -0.013215 0.073601
6.58695 10.66268 11.91218 0.006170 -0.005824 0.071418
9.42058 9.13997 11.93688 0.008364 0.002520 0.000616
2.84286 1.23513 18.19108 -0.002866 0.007982 0.014007
0.94876 3.27333 20.73834 0.005332 0.001147 -0.048021
6.61227 1.23517 18.19120 0.002914 0.008523 0.013853
4.72739 3.27624 20.74033 0.000183 0.001865 -0.052222
10.39337 1.23477 18.18871 0.000040 0.011387 0.018762
8.50611 3.27343 20.73859 -0.005530 0.001533 -0.047435
2.83739 5.29613 18.19305 0.001996 0.010124 0.012842
0.94537 7.33303 20.73870 0.002720 0.001605 -0.048997
6.61743 5.29616 18.19321 -0.001897 0.009128 0.012533
4.72748 7.33668 20.73903 -0.000800 0.000510 -0.049430
10.39369 5.29172 18.18483 0.000031 0.008067 0.021774
8.50938 7.33308 20.73873 -0.001807 0.002052 -0.050181
2.83106 9.35411 18.19454 0.007967 0.008576 0.009139
0.94745 11.39629 20.73833 0.003591 0.001384 -0.048141
6.62345 9.35414 18.19468 -0.007952 0.009063 0.008950
4.72745 11.38951 20.73937 -0.000356 0.002226 -0.050812
10.39394 9.35560 18.18044 0.000197 0.008682 0.027981
8.50738 11.39617 20.73847 -0.003155 0.000604 -0.048499
0.92628 3.31037 16.82834 0.009749 -0.016640 -0.008543
2.83887 1.24553 22.11588 -0.000239 0.004608 -0.005288
4.72747 3.27970 16.82111 -0.000813 -0.009935 -0.006673
6.61602 1.24554 22.11593 0.000168 0.004392 -0.005626
8.52842 3.30902 16.82761 -0.009136 -0.017040 -0.008259
10.39369 1.24589 22.11883 0.000110 0.004414 -0.000911
0.94966 7.37097 16.81183 -0.000030 -0.015896 -0.004317
2.84091 5.30607 22.11649 -0.000498 0.003895 -0.004905
4.72708 7.33764 16.85518 -0.000091 -0.012334 -0.013941
6.61407 5.30610 22.11647 0.000646 0.004274 -0.004766
8.50624 7.37004 16.81001 -0.000373 -0.016556 -0.003154
10.39361 5.30497 22.11801 -0.000085 0.004954 -0.001748
0.93788 11.39884 16.82155 0.005168 -0.012279 -0.008094
2.84274 9.36551 22.11679 0.000159 0.004578 -0.004363
4.72729 11.45616 16.83387 -0.000482 -0.019842 -0.008049
6.61231 9.36544 22.11669 0.000189 0.004407 -0.003870
8.51744 11.40128 16.82019 -0.004969 -0.011334 -0.007350
10.39354 9.36666 22.11718 -0.000247 0.004527 -0.003624
2.83789 3.27834 19.42836 0.000961 -0.001067 -0.018474
0.94657 1.24626 19.50180 0.000275 0.001307 0.001411
6.61709 3.27852 19.42847 -0.000993 -0.002320 -0.019081
4.72734 1.24836 19.49987 0.000538 0.000569 0.006947
10.39356 3.28052 19.43152 0.000131 -0.001969 -0.031166
8.50836 1.24627 19.50215 -0.000697 0.001359 0.001454
2.83487 7.33819 19.43034 0.003683 -0.001365 -0.025754
0.94966 5.30785 19.50150 -0.000662 0.001568 0.002947
6.62013 7.33831 19.42976 -0.003695 -0.002521 -0.024759
4.72751 5.30392 19.50134 -0.000156 0.001786 0.004698
10.39360 7.34048 19.42799 0.000115 -0.000323 -0.018305
8.50512 5.30786 19.50145 0.000840 0.001417 0.003144
2.83702 11.40021 19.42879 0.002392 -0.002520 -0.022607
0.95210 9.36607 19.50089 -0.000790 0.001200 0.003758
6.61800 11.39990 19.42857 -0.002426 -0.000169 -0.022527
4.72767 9.36748 19.50220 -0.000851 0.001990 0.002884
10.39357 11.39689 19.42983 0.000157 -0.002505 -0.024800
8.50254 9.36605 19.50039 0.001873 0.001393 0.004150
-----------------------------------------------------------------------------------
total drift: -0.001713 0.000078 0.002084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3476931405 eV
energy without entropy= -665.3476931405 energy(sigma->0) = -665.34769314
d Force = 0.1189660E-02[ 0.241E-05, 0.238E-02] d Energy = 0.1184823E-02 0.484E-05
d Force =-0.1068921E+03[-0.107E+03,-0.107E+03] d Ewald =-0.1068921E+03 0.789E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 18 -------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5776
total energy-change (2. order) : 0.1358003E-01 (-0.1428986E+00)
number of electron 920.0000008 magnetization
augmentation part 141.1911436 magnetization
free energy = -0.636010862687E+03 energy without entropy= -0.636010862687E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.6699767E-02 (-0.7989780E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2105474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
1.0237
free energy = -0.636017562454E+03 energy without entropy= -0.636017562454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7925
total energy-change (2. order) :-0.2070737E-02 (-0.2113617E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2061377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
0.7570 0.5748
free energy = -0.636019633192E+03 energy without entropy= -0.636019633192E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7255
total energy-change (2. order) : 0.4447109E-05 (-0.1534181E-03)
number of electron 920.0000008 magnetization
augmentation part 141.2062574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
0.7773 1.0979 1.0979
free energy = -0.636019628745E+03 energy without entropy= -0.636019628745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6397
total energy-change (2. order) : 0.1550304E-03 (-0.6107485E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2053984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
1.5168 1.5168 0.9315 0.6858
free energy = -0.636019473714E+03 energy without entropy= -0.636019473714E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6669
total energy-change (2. order) :-0.3234658E-04 (-0.5176831E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2058762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.5007 1.5007 1.0684 1.0684 0.7407
free energy = -0.636019506061E+03 energy without entropy= -0.636019506061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7509
total energy-change (2. order) : 0.2866756E-05 (-0.5008642E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2052768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.4553 1.3852 1.3852 1.1239 0.7602 0.7602
free energy = -0.636019503194E+03 energy without entropy= -0.636019503194E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6053
total energy-change (2. order) : 0.1365568E-04 (-0.4638891E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2054735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.5125 1.4321 1.4321 1.0882 0.8949 0.8949 0.6922
free energy = -0.636019489538E+03 energy without entropy= -0.636019489538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7810
total energy-change (2. order) :-0.1563851E-05 (-0.1786131E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2056012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
2.3676 1.4626 1.4626 1.1762 1.0581 1.0581 0.6799 0.5750
free energy = -0.636019491102E+03 energy without entropy= -0.636019491102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6401
total energy-change (2. order) :-0.3217137E-06 (-0.1916940E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2055510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.3617 2.3617 1.4537 1.4537 1.1281 1.1281 0.7324 0.7324 0.5628
free energy = -0.636019491424E+03 energy without entropy= -0.636019491424E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
--------------------------------------------
eigenvalue-minimisations : 6641
total energy-change (2. order) :-0.1095279E-05 (-0.8650946E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2055724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.5223 2.5223 1.4126 1.4126 1.1372 1.1372 0.8282 0.8282 0.6765 0.5721
free energy = -0.636019492519E+03 energy without entropy= -0.636019492519E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5686
total energy-change (2. order) :-0.3106979E-06 (-0.5502489E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2055820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
2.5576 2.5576 1.4459 1.4459 1.1869 1.1869 0.9693 0.9693 0.7264 0.7264
0.5590
free energy = -0.636019492830E+03 energy without entropy= -0.636019492830E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5628
total energy-change (2. order) :-0.3235909E-06 (-0.8660636E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2055837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.6233 2.6233 1.4330 1.4330 1.4381 1.4381 0.9990 0.9990 0.7114 0.7114
0.5712 0.6347
free energy = -0.636019493154E+03 energy without entropy= -0.636019493154E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3706
total energy-change (2. order) :-0.3300956E-06 (-0.2306442E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2055770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.8420 2.4833 1.9096 1.4223 1.4223 1.2747 1.0029 1.0029 0.9284 0.9284
0.7048 0.5645 0.6036
free energy = -0.636019493484E+03 energy without entropy= -0.636019493484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.2510496E-06 (-0.1318087E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2055765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.9507 2.4468 1.4088 1.4088 1.7195 1.3825 1.3825 1.2229 0.9484 0.9484
0.7455 0.7455 0.5655 0.5909
free energy = -0.636019493735E+03 energy without entropy= -0.636019493735E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 35
--------------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.1753069E-06 (-0.7762368E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2055761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.9297 2.6684 1.7986 1.7986 1.4126 1.4126 1.4775 0.9920 0.9920 1.0182
0.7977 0.7977 0.7092 0.5617 0.5915
free energy = -0.636019493910E+03 energy without entropy= -0.636019493910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1568987E-06 (-0.7508825E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2055760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
3.1769 2.5146 2.2558 1.4152 1.4152 1.5391 1.5391 1.1717 1.1717 1.0147
0.8310 0.8310 0.7216 0.7216 0.5620 0.5921
free energy = -0.636019494067E+03 energy without entropy= -0.636019494067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 51
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 49
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 53
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 49
--------------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.9813812E-07 (-0.5740385E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2055762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
3.4669 2.6292 2.6292 2.1772 1.4139 1.4139 1.4831 1.4831 1.1124 0.9569
0.9569 0.8709 0.8709 0.7301 0.6376 0.5618 0.5893
free energy = -0.636019494165E+03 energy without entropy= -0.636019494165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
--------------------------------------------
eigenvalue-minimisations : 2513
total energy-change (2. order) :-0.4270987E-07 (-0.5731650E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2055762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
4.4542 2.7462 2.7462 2.2788 1.4145 1.4145 1.4993 1.4993 1.0361 1.0361
1.0718 0.8931 0.8931 0.7410 0.7410 0.5631 0.5816 0.6169
free energy = -0.636019494208E+03 energy without entropy= -0.636019494208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2383
total energy-change (2. order) : 0.8527422E-08 (-0.5712741E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2055762 magnetization
free energy = -0.636019494199E+03 energy without entropy= -0.636019494199E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0298 2 -92.0357 3 -92.0379 4 -92.0337 5 -92.0437
6 -92.0326 7 -92.0499 8 -92.0345 9 -92.0283 10 -92.0348
11 -92.0349 12 -92.0293 13 -92.0430 14 -92.0314 15 -92.0449
16 -92.0302 17 -92.0246 18 -92.0369 19 -92.0249 20 -92.0397
21 -92.0410 22 -92.0345 23 -92.0342 24 -92.0402 25 -92.0261
26 -92.0376 27 -92.0294 28 -92.0438 29 -92.0419 30 -92.0357
31 -92.0382 32 -92.0443 33 -72.5941 34 -72.5857 35 -72.5845
36 -72.5993 37 -72.5947 38 -72.5864 39 -72.5869 40 -72.6007
41 -72.5960 42 -72.5842 43 -72.5915 44 -72.5975 45 -72.5954
46 -72.5826 47 -72.5897 48 -72.5962 49-112.3246 50-112.3039
51-112.3246 52-112.3062 53-112.3208 54-112.3036 55-112.3260
56-112.2999 57-112.3262 58-112.3130 59-112.3170 60-112.3000
61-112.3263 62-112.3022 63-112.3267 64-112.3088 65-112.3159
66-112.3022 67 -95.9033 68 -95.8428 69 -95.9021 70 -95.8427
71 -95.9028 72 -95.8486 73 -95.8939 74 -95.8430 75 -95.9186
76 -95.8431 77 -95.8936 78 -95.8479 79 -95.8981 80 -95.8447
81 -95.9114 82 -95.8449 83 -95.8979 84 -95.8452 85 -76.3396
86 -76.3327 87 -76.3394 88 -76.3535 89 -76.3416 90 -76.3334
91 -76.3471 92 -76.3367 93 -76.3479 94 -76.3460 95 -76.3239
96 -76.3367 97 -76.3427 98 -76.3414 99 -76.3430 100 -76.3363
101 -76.3339 102 -76.3408
E-fermi : -0.2886 XC(G=0): -4.8107 alpha+bet : -5.1078
Fermi energy: -0.2885710139
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5561 2.00000
2 -74.5485 2.00000
3 -74.5469 2.00000
4 -74.5466 2.00000
5 -74.5439 2.00000
6 -74.5408 2.00000
7 -74.5406 2.00000
8 -74.5371 2.00000
9 -74.5367 2.00000
10 -74.5359 2.00000
11 -74.5341 2.00000
12 -74.5338 2.00000
13 -74.5299 2.00000
14 -74.5294 2.00000
15 -74.5261 2.00000
16 -74.5235 2.00000
17 -39.0098 2.00000
18 -38.9856 2.00000
19 -38.9854 2.00000
20 -38.9476 2.00000
21 -38.9475 2.00000
22 -38.9336 2.00000
23 -38.9332 2.00000
24 -38.8764 2.00000
25 -38.8764 2.00000
26 -38.8762 2.00000
27 -38.8761 2.00000
28 -38.8564 2.00000
29 -38.8562 2.00000
30 -38.8159 2.00000
31 -38.8156 2.00000
32 -38.8148 2.00000
33 -38.7868 2.00000
34 -38.7859 2.00000
35 -38.7836 2.00000
36 -38.7835 2.00000
37 -38.7785 2.00000
38 -38.7784 2.00000
39 -38.7638 2.00000
40 -38.7637 2.00000
41 -38.7625 2.00000
42 -38.7624 2.00000
43 -38.7616 2.00000
44 -38.7614 2.00000
45 -38.7572 2.00000
46 -38.7451 2.00000
47 -38.7423 2.00000
48 -38.7420 2.00000
49 -38.7418 2.00000
50 -38.7393 2.00000
51 -38.7393 2.00000
52 -38.7362 2.00000
53 -38.7334 2.00000
54 -38.7259 2.00000
55 -38.7259 2.00000
56 -38.7179 2.00000
57 -38.7177 2.00000
58 -38.7177 2.00000
59 -38.7175 2.00000
60 -38.6985 2.00000
61 -38.6119 2.00000
62 -38.5817 2.00000
63 -38.5805 2.00000
64 -38.5501 2.00000
65 -24.3344 2.00000
66 -24.3207 2.00000
67 -24.3205 2.00000
68 -24.3201 2.00000
69 -24.3194 2.00000
70 -24.3150 2.00000
71 -24.3149 2.00000
72 -24.3005 2.00000
73 -24.3000 2.00000
74 -24.2811 2.00000
75 -24.2810 2.00000
76 -24.2793 2.00000
77 -24.2792 2.00000
78 -24.2220 2.00000
79 -24.2213 2.00000
80 -24.2051 2.00000
81 -24.2050 2.00000
82 -24.1647 2.00000
83 -24.1628 2.00000
84 -24.1609 2.00000
85 -24.1608 2.00000
86 -24.1585 2.00000
87 -24.1583 2.00000
88 -24.1560 2.00000
89 -24.1547 2.00000
90 -24.1521 2.00000
91 -24.1517 2.00000
92 -24.1507 2.00000
93 -24.1501 2.00000
94 -24.1459 2.00000
95 -24.1452 2.00000
96 -24.1451 2.00000
97 -24.1444 2.00000
98 -24.1443 2.00000
99 -24.1439 2.00000
100 -24.1354 2.00000
101 -24.1349 2.00000
102 -24.1345 2.00000
103 -24.1343 2.00000
104 -24.1339 2.00000
105 -24.1336 2.00000
106 -24.1321 2.00000
107 -24.1314 2.00000
108 -24.1289 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.33116
E6 (eV) : -16.6332
E8 (eV) : -12.6980
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 488914.05779488954.26580************ -0.00290 7.97174 -0.26528
Hartree508525.31520508580.58450************ -0.00127 5.37333 -0.16483
E(xc) -4070.16182 -4069.43146 -4079.45708 0.00000 0.04334 -0.00125
Local ************************************ 0.00402 -13.10258 0.38433
n-local 5146.58201 5125.86835 5210.35996 0.00006 -0.95661 0.02821
augment 2635.21854 2651.93471 2611.24061 -0.00003 0.47584 -0.01167
Kinetic 12341.78627 12430.11063 12492.13424 0.00001 0.52079 0.06480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.03690 -29.83041 -20.29480 -0.00000 0.00542 0.00004
-------------------------------------------------------------------------------------
Total -34.27165 13.40095 -6.72523 -0.00011 0.33127 0.03435
in kB -12.22642 4.78079 -2.39923 -0.00004 0.11818 0.01225
external pressure = -3.28 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.173E+01 -.127E+01 -.921E+03 -.214E+01 0.129E+01 0.924E+03 0.404E+00 -.150E-01 -.358E+01 0.794E-06 0.775E-06 0.222E-05
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0.817E-01 -.129E+01 -.915E+03 -.101E+00 0.124E+01 0.918E+03 0.184E-01 0.523E-01 -.317E+01 -.999E-07 0.130E-05 -.479E-05
0.231E-01 0.334E+01 -.838E+03 -.222E-01 -.381E+01 0.835E+03 -.742E-03 0.458E+00 0.349E+01 0.127E-06 -.176E-05 -.149E-04
-.179E+01 -.126E+01 -.920E+03 0.220E+01 0.128E+01 0.924E+03 -.417E+00 -.150E-01 -.358E+01 -.625E-06 0.738E-06 0.235E-05
-----------------------------------------------------------------------------------------------
-.531E+01 0.492E+00 0.507E+00 -.240E-13 0.288E-12 -.122E-10 0.531E+01 -.492E+00 -.505E+00 0.101E-04 0.283E-04 0.671E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72062 1.52809 10.33369 -0.015314 -0.000926 0.019560
1.87737 0.00540 10.34711 0.004962 -0.001740 0.032912
4.71867 1.52568 13.48998 0.002568 0.003331 -0.003491
1.90026 0.00802 13.49797 -0.008318 -0.000823 0.006292
10.38477 1.52764 10.36175 -0.013823 0.001883 0.011459
7.56243 0.00509 10.34396 -0.004088 -0.001559 0.029503
10.38696 1.52738 13.51753 -0.000954 0.001324 -0.011987
7.54020 0.00906 13.49489 -0.001017 -0.005497 0.007101
4.72100 4.57194 10.33229 -0.008265 0.003529 0.029820
1.87783 3.05029 10.34653 0.015117 0.000688 0.037935
4.71858 4.57796 13.48556 -0.001009 -0.006570 0.003410
1.90173 3.04910 13.49507 -0.009884 0.000165 0.010015
10.38471 4.57323 10.36130 -0.008124 -0.004697 0.017000
7.56232 3.05045 10.34300 -0.003622 0.000458 0.032287
10.38754 4.57379 13.51614 -0.003927 -0.003166 -0.006480
7.53921 3.04868 13.49148 -0.001354 0.001630 0.012870
4.72174 7.61717 10.32895 0.008178 0.001893 0.045466
1.87669 6.09510 10.34793 -0.010237 0.001840 0.024355
4.71814 7.62005 13.47427 -0.002580 0.000590 0.012251
1.89829 6.09269 13.50193 -0.003336 0.001537 -0.001622
10.38461 7.61787 10.36009 0.002826 -0.002136 0.029918
7.56265 6.09532 10.34544 -0.005935 0.002499 0.024760
10.38893 7.61814 13.51248 -0.009442 -0.000889 0.005794
7.54148 6.09163 13.49955 -0.000098 0.007815 -0.001541
4.72147 10.66364 10.33025 0.001183 -0.004531 0.040075
1.87607 9.14019 10.34832 -0.021513 -0.000861 0.017508
4.71837 10.65714 13.47885 -0.003441 0.002631 0.009322
1.89697 9.14116 13.50457 0.001434 -0.000914 -0.007908
10.38464 10.66210 10.36058 -0.001358 0.004946 0.024282
7.56284 9.14013 10.34645 -0.007819 -0.001454 0.020834
10.38835 10.66152 13.51399 -0.007368 0.002722 0.000593
7.54228 9.14162 13.50266 0.001219 -0.004022 -0.006572
0.92170 1.52802 11.93063 0.008625 -0.000292 0.004478
3.75520 0.00527 11.91052 0.007818 -0.001900 0.004704
6.58517 1.52775 11.91238 0.000202 -0.000930 -0.001891
9.41974 0.00505 11.93720 0.009162 0.002799 0.016747
0.92158 4.57225 11.93159 0.010328 0.000344 0.007360
3.75620 3.05030 11.91211 0.009383 0.001220 0.011268
6.58605 4.57287 11.91362 0.001490 0.002005 0.000302
9.41963 3.05041 11.93726 0.009204 -0.001121 0.022444
0.92137 7.61750 11.93345 0.013964 -0.000593 0.014708
3.75383 6.09534 11.90794 0.006228 0.000184 -0.001619
6.58822 7.61772 11.91573 0.001715 0.000505 0.014023
9.41994 6.09548 11.93721 0.008332 -0.002908 0.008232
0.92144 10.66306 11.93271 0.012501 0.000531 0.011725
3.75280 9.14008 11.90560 0.005888 0.000312 -0.004261
6.58730 10.66250 11.91494 0.002544 -0.001612 0.006862
9.42008 9.14003 11.93714 0.007490 0.001223 0.002781
2.84290 1.23582 18.19171 -0.004549 0.008235 0.001725
0.94874 3.27346 20.73581 0.006208 0.001139 -0.014883
6.61228 1.23589 18.19178 0.004488 0.008698 0.001911
4.72738 3.27628 20.73735 0.000409 0.002029 -0.015604
10.39335 1.23580 18.18942 0.000138 0.009595 0.006672
8.50615 3.27359 20.73608 -0.006639 0.001373 -0.014361
2.83755 5.29708 18.19361 0.000088 0.008400 -0.000025
0.94579 7.33320 20.73607 0.000493 0.001671 -0.014963
6.61727 5.29706 18.19379 0.000027 0.007554 -0.000454
4.72748 7.33664 20.73625 -0.000738 0.001233 -0.014491
10.39370 5.29231 18.18565 0.000018 0.009956 0.011210
8.50898 7.33327 20.73601 0.000365 0.002029 -0.015440
2.83149 9.35485 18.19491 0.004868 0.009019 -0.003460
0.94762 11.39629 20.73574 0.002936 0.001674 -0.014773
6.62298 9.35489 18.19514 -0.004591 0.009445 -0.004229
4.72745 11.38985 20.73644 -0.000235 0.001646 -0.014696
10.39401 9.35649 18.18147 -0.000063 0.007453 0.017986
8.50722 11.39613 20.73585 -0.002639 0.001119 -0.014853
0.92759 3.30873 16.82812 0.006899 -0.014761 -0.006923
2.83880 1.24597 22.11238 -0.000266 0.004157 0.000082
4.72737 3.27874 16.82123 -0.000657 -0.009204 -0.005360
6.61609 1.24597 22.11241 0.000156 0.003978 -0.000184
8.52718 3.30734 16.82731 -0.006333 -0.015114 -0.006265
10.39370 1.24631 22.11572 0.000140 0.003915 0.003179
0.95005 7.36946 16.81239 -0.001680 -0.014470 -0.003809
2.84087 5.30646 22.11305 -0.000415 0.003395 0.000260
4.72710 7.33645 16.85348 -0.000115 -0.011226 -0.010063
6.61412 5.30650 22.11304 0.000498 0.003701 0.000291
8.50580 7.36849 16.81084 0.001265 -0.015183 -0.003340
10.39360 5.30545 22.11481 -0.000029 0.004403 0.002808
0.93875 11.39768 16.82163 0.003074 -0.011451 -0.007131
2.84280 9.36594 22.11341 0.000134 0.004075 0.000549
4.72724 11.45402 16.83313 -0.000400 -0.016973 -0.004758
6.61227 9.36586 22.11335 0.000115 0.003950 0.000810
8.51659 11.40021 16.82038 -0.002933 -0.010524 -0.006582
10.39353 9.36711 22.11381 -0.000160 0.003998 0.001521
2.83775 3.27849 19.42669 0.002007 -0.002939 -0.020374
0.94666 1.24629 19.50359 -0.000115 0.002185 -0.026936
6.61723 3.27861 19.42675 -0.002012 -0.003769 -0.020661
4.72735 1.24827 19.50182 0.000349 0.002234 -0.022027
10.39356 3.28046 19.42897 0.000158 -0.002834 -0.028153
8.50828 1.24631 19.50399 -0.000181 0.002214 -0.027357
2.83556 7.33838 19.42794 -0.000464 -0.003695 -0.023444
0.94965 5.30790 19.50351 -0.000480 0.002296 -0.026977
6.61944 7.33844 19.42740 0.000366 -0.004416 -0.022681
4.72751 5.30402 19.50296 -0.000222 0.002064 -0.021938
10.39362 7.34043 19.42667 0.000236 -0.001177 -0.022462
8.50513 5.30787 19.50348 0.000664 0.002152 -0.026948
2.83728 11.40015 19.42672 0.000638 -0.003471 -0.022383
0.95213 9.36607 19.50307 0.000588 0.002159 -0.027291
6.61772 11.39997 19.42649 -0.000703 -0.001952 -0.022287
4.72766 9.36742 19.50348 -0.000797 0.003528 -0.021931
10.39359 11.39716 19.42790 0.000224 -0.005244 -0.025247
8.50252 9.36609 19.50256 0.000334 0.002268 -0.026843
-----------------------------------------------------------------------------------
total drift: -0.001679 0.000166 0.002389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3506521846 eV
energy without entropy= -665.3506521846 energy(sigma->0) = -665.35065218
d Force = 0.2941570E-02[ 0.133E-02, 0.455E-02] d Energy = 0.2959044E-02-0.175E-04
d Force =-0.2664457E+03[-0.266E+03,-0.266E+03] d Ewald =-0.2664457E+03 0.333E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002959 1 .order -0.002942 -0.004553 -0.001330
(g-gl).g = 0.526E-02 g.g = 0.525E-02 gl.gl = 0.852E-02
g(Force) = 0.525E-02 g(Stress)= 0.000E+00 ortho = 0.392E-05
gamma = 0.61796
trial = 0.86689
opt step = 1.20902 (harmonic = 1.22454) maximal distance =0.00475973
next E = -665.350916 (d E = -0.00322)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 19 -------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5976
total energy-change (2. order) : 0.4186959E-02 (-0.2225964E-01)
number of electron 920.0000008 magnetization
augmentation part 141.2006599 magnetization
free energy = -0.636015307249E+03 energy without entropy= -0.636015307249E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.1044542E-02 (-0.1244529E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2075502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.0243
free energy = -0.636016351791E+03 energy without entropy= -0.636016351791E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7932
total energy-change (2. order) :-0.3222399E-03 (-0.3262496E-03)
number of electron 920.0000008 magnetization
augmentation part 141.2060153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
0.7729 0.5554
free energy = -0.636016674031E+03 energy without entropy= -0.636016674031E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7289
total energy-change (2. order) : 0.1220804E-05 (-0.2366529E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2061101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
0.7740 1.0920 1.0920
free energy = -0.636016672810E+03 energy without entropy= -0.636016672810E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6384
total energy-change (2. order) : 0.2383016E-04 (-0.9379994E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2057660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
1.5184 1.5184 0.9325 0.6780
free energy = -0.636016648980E+03 energy without entropy= -0.636016648980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6610
total energy-change (2. order) :-0.5714683E-05 (-0.8110537E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2059680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
1.5363 1.4758 1.0741 1.0741 0.7330
free energy = -0.636016654694E+03 energy without entropy= -0.636016654694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7513
total energy-change (2. order) : 0.1179869E-06 (-0.8147135E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2057362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.4872 1.3828 1.3828 1.1249 0.7520 0.7520
free energy = -0.636016654576E+03 energy without entropy= -0.636016654576E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6018
total energy-change (2. order) : 0.2092711E-05 (-0.6569711E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2058176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.5466 1.4392 1.4392 1.1079 0.8820 0.8820 0.6857
free energy = -0.636016652484E+03 energy without entropy= -0.636016652484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7620
total energy-change (2. order) :-0.2353627E-06 (-0.3268817E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2058674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.3801 1.4644 1.4644 1.1890 1.0462 1.0462 0.6735 0.5722
free energy = -0.636016652719E+03 energy without entropy= -0.636016652719E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5672
total energy-change (2. order) :-0.5315815E-07 (-0.3247169E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2058480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.3042 2.3042 1.4710 1.4710 1.1337 1.1337 0.7249 0.7249 0.5655
free energy = -0.636016652772E+03 energy without entropy= -0.636016652772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5713
total energy-change (2. order) :-0.2121233E-06 (-0.1704582E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2058594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
2.5336 2.5336 1.4187 1.4187 1.1405 1.1405 0.8258 0.8258 0.6715 0.5750
free energy = -0.636016652984E+03 energy without entropy= -0.636016652984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4988
total energy-change (2. order) :-0.7620838E-07 (-0.9512922E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2058581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.5668 2.5668 1.4508 1.4508 1.1867 1.1867 0.9696 0.9696 0.7259 0.7259
0.5609
free energy = -0.636016653060E+03 energy without entropy= -0.636016653060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3575
total energy-change (2. order) :-0.5133916E-07 (-0.1447856E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2058616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
2.6249 2.6249 1.4351 1.4351 1.6013 1.2040 1.0590 1.0590 0.7317 0.7317
0.5696 0.6366
free energy = -0.636016653112E+03 energy without entropy= -0.636016653112E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3227
total energy-change (2. order) :-0.5790207E-07 (-0.5890995E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2058552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.9053 2.5779 1.7830 1.4280 1.4280 1.1984 1.0134 1.0134 0.9349 0.9349
0.6876 0.5617 0.6163
free energy = -0.636016653170E+03 energy without entropy= -0.636016653170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.3141758E-07 (-0.5576497E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2058578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.9776 2.3202 1.4120 1.4120 1.8723 1.2741 1.2741 1.3108 0.9354 0.9354
0.7057 0.7057 0.5641 0.6040
free energy = -0.636016653201E+03 energy without entropy= -0.636016653201E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2933
total energy-change (2. order) :-0.1818989E-07 (-0.5578338E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2058565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
3.2636 2.3980 1.9392 1.9392 1.4168 1.4168 1.2175 1.2175 0.9592 0.9592
0.7675 0.7675 0.6485 0.5590 0.6039
free energy = -0.636016653219E+03 energy without entropy= -0.636016653219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2721
total energy-change (2. order) :-0.1360604E-07 (-0.5890750E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2058566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
3.1492 2.8902 2.1613 1.4214 1.4214 1.4553 1.4553 1.1290 1.1290 1.0130
0.8323 0.8323 0.7163 0.6182 0.5576 0.5970
free energy = -0.636016653233E+03 energy without entropy= -0.636016653233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2425
total energy-change (2. order) :-0.4656613E-09 (-0.4733864E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2058566 magnetization
free energy = -0.636016653233E+03 energy without entropy= -0.636016653233E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
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E-fermi : -0.3172 XC(G=0): -4.8105 alpha+bet : -5.1078
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k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.285 47.415 -0.000 0.045 -0.001 -0.000 0.061 -0.001
47.415 54.458 -0.000 0.051 -0.001 -0.000 0.070 -0.001
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0.045 0.051 0.000 8.541 -0.001 0.000 11.573 -0.001
-0.001 -0.001 0.000 -0.001 8.543 0.000 -0.001 11.575
-0.000 -0.000 11.575 0.000 0.000 15.703 0.000 0.000
0.061 0.070 0.000 11.573 -0.001 0.000 15.700 -0.001
-0.001 -0.001 0.000 -0.001 11.575 0.000 -0.001 15.702
total augmentation occupancy for first ion, spin component: 1
13.118 -8.868 -0.002 4.576 -0.230 0.000 -1.636 0.095
-8.868 6.938 0.002 -3.976 0.193 -0.000 1.280 -0.073
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4.576 -3.976 -0.000 3.933 -0.074 0.000 -1.176 0.036
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0.000 -0.000 -1.054 0.000 -0.000 0.370 -0.000 0.000
-1.636 1.280 0.000 -1.176 0.037 -0.000 0.422 -0.014
0.095 -0.073 -0.000 0.036 -1.067 0.000 -0.014 0.363
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.33428
E6 (eV) : -16.6350
E8 (eV) : -12.6993
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 489017.79534489069.70943************ -0.00345 7.21930 0.07662
Hartree508628.53710508689.96192************ -0.00143 4.93756 -0.07159
E(xc) -4070.22481 -4069.47519 -4079.51873 0.00000 0.04114 -0.00119
Local ************************************ 0.00472 -11.92374 -0.05527
n-local 5146.60005 5126.15268 5210.43902 0.00003 -0.93975 0.05879
augment 2635.18582 2651.94674 2611.21004 -0.00003 0.46022 -0.01364
Kinetic 12342.08429 12430.03834 12492.73815 0.00003 0.51595 0.09170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.04042 -29.83352 -20.29422 -0.00000 0.00523 0.00000
-------------------------------------------------------------------------------------
Total -34.11759 13.64388 -6.27510 -0.00013 0.31591 0.08542
in kB -12.17146 4.86746 -2.23864 -0.00005 0.11270 0.03047
external pressure = -3.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.539E-01 0.291E+01 -.837E+03 -.684E-01 -.331E+01 0.833E+03 0.120E-01 0.398E+00 0.331E+01 -.292E-06 -.198E-06 -.110E-04
-.877E-01 -.896E+00 -.921E+03 0.937E-01 0.831E+00 0.925E+03 -.573E-02 0.671E-01 -.373E+01 -.281E-06 0.117E-05 -.686E-06
-.148E-01 0.313E+01 -.839E+03 0.161E-01 -.358E+01 0.836E+03 -.115E-02 0.449E+00 0.341E+01 0.246E-06 -.773E-06 -.896E-05
0.167E+01 -.127E+01 -.918E+03 -.183E+01 0.130E+01 0.922E+03 0.161E+00 -.209E-01 -.334E+01 -.173E-05 0.316E-06 -.184E-05
-.663E+00 0.287E+01 -.838E+03 0.699E+00 -.328E+01 0.835E+03 -.379E-01 0.399E+00 0.324E+01 -.519E-07 -.255E-07 -.115E-04
0.160E+00 -.114E+01 -.920E+03 -.282E+00 0.108E+01 0.923E+03 0.122E+00 0.567E-01 -.344E+01 0.168E-05 0.108E-05 -.117E-05
0.596E+00 0.288E+01 -.838E+03 -.633E+00 -.329E+01 0.834E+03 0.393E-01 0.401E+00 0.323E+01 0.186E-06 -.748E-07 -.118E-04
0.588E-02 -.131E+01 -.919E+03 -.135E-01 0.140E+01 0.922E+03 0.736E-02 -.920E-01 -.347E+01 -.213E-06 -.639E-06 -.221E-05
0.639E-01 0.303E+01 -.836E+03 -.644E-01 -.346E+01 0.832E+03 0.722E-03 0.428E+00 0.359E+01 0.989E-08 -.141E-06 -.910E-05
-.151E+00 -.117E+01 -.919E+03 0.278E+00 0.111E+01 0.923E+03 -.127E+00 0.564E-01 -.345E+01 -.148E-05 0.137E-05 -.137E-05
-.452E+00 0.288E+01 -.837E+03 0.461E+00 -.329E+01 0.834E+03 -.901E-02 0.410E+00 0.329E+01 0.855E-07 -.387E-06 -.115E-04
0.173E+01 -.124E+01 -.921E+03 -.213E+01 0.125E+01 0.925E+03 0.398E+00 -.126E-01 -.359E+01 0.115E-05 0.317E-06 -.119E-05
0.418E+00 0.282E+01 -.837E+03 -.428E+00 -.323E+01 0.833E+03 0.959E-02 0.405E+00 0.328E+01 -.440E-07 -.249E-06 -.116E-04
0.837E-01 -.127E+01 -.916E+03 -.104E+00 0.122E+01 0.919E+03 0.193E-01 0.547E-01 -.318E+01 -.894E-07 0.137E-05 -.296E-05
0.226E-01 0.327E+01 -.838E+03 -.216E-01 -.372E+01 0.834E+03 -.782E-03 0.443E+00 0.348E+01 0.710E-07 -.282E-07 -.890E-05
-.178E+01 -.122E+01 -.921E+03 0.220E+01 0.124E+01 0.924E+03 -.412E+00 -.124E-01 -.358E+01 -.109E-05 0.199E-06 -.146E-05
-----------------------------------------------------------------------------------------------
-.533E+01 0.472E+00 0.534E+00 -.893E-13 0.740E-12 -.221E-10 0.533E+01 -.472E+00 -.532E+00 0.941E-05 -.434E-04 0.636E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72057 1.52810 10.33401 -0.016914 -0.001550 0.025527
1.87746 0.00535 10.34759 0.006160 0.000075 0.036919
4.71849 1.52562 13.49050 0.007360 0.003605 0.007020
1.90023 0.00826 13.49786 -0.008139 -0.003354 0.019377
10.38460 1.52755 10.36218 -0.011806 0.003386 0.012233
7.56250 0.00519 10.34446 -0.006156 -0.003858 0.033637
10.38684 1.52728 13.51791 0.001159 0.001783 -0.004911
7.54018 0.00934 13.49485 0.001066 -0.006301 0.018914
4.72104 4.57187 10.33265 -0.010755 0.006243 0.038489
1.87790 3.05032 10.34700 0.017006 -0.000199 0.042834
4.71847 4.57813 13.48585 0.002031 -0.007579 0.016300
1.90181 3.04901 13.49459 -0.009973 0.001276 0.027599
10.38466 4.57343 10.36180 -0.006931 -0.008188 0.015933
7.56245 3.05042 10.34364 -0.004692 0.001309 0.034209
10.38744 4.57405 13.51634 -0.002404 -0.004315 0.000878
7.53915 3.04855 13.49123 0.000349 0.002270 0.025953
4.72179 7.61710 10.32950 0.008472 0.003482 0.054659
1.87674 6.09513 10.34842 -0.008756 0.000552 0.026686
4.71819 7.62018 13.47366 -0.001198 -0.000725 0.039220
1.89811 6.09245 13.50227 -0.002662 0.004080 0.006690
10.38479 7.61793 10.36073 0.003288 -0.003352 0.025882
7.56258 6.09517 10.34579 -0.008498 0.005505 0.030925
10.38889 7.61825 13.51224 -0.008662 -0.001416 0.013393
7.54148 6.09141 13.49974 0.003485 0.007645 0.010025
4.72156 10.66378 10.33070 -0.000622 -0.008225 0.050239
1.87600 9.14019 10.34878 -0.018803 -0.000514 0.018810
4.71835 10.65690 13.47867 -0.001863 0.004659 0.028529
1.89672 9.14126 13.50517 0.002563 -0.002030 -0.001907
10.38475 10.66192 10.36117 -0.000847 0.008153 0.021289
7.56265 9.14022 10.34672 -0.010080 -0.003005 0.027622
10.38829 10.66125 13.51394 -0.006439 0.003944 0.008183
7.54227 9.14170 13.50298 0.006291 -0.003682 0.005501
0.92149 1.52803 11.93127 0.009094 -0.001897 -0.012282
3.75542 0.00535 11.91157 0.003823 -0.001676 -0.019484
6.58482 1.52776 11.91289 0.003382 -0.002053 -0.012233
9.41990 0.00508 11.93772 0.005943 0.002249 0.009515
0.92152 4.57227 11.93218 0.010039 0.002683 -0.004707
3.75665 3.05023 11.91316 0.001993 0.002520 -0.012832
6.58590 4.57290 11.91438 0.002980 0.002677 -0.015803
9.41996 3.05041 11.93796 0.003924 -0.001044 0.011376
0.92174 7.61754 11.93395 0.007846 -0.001067 0.011482
3.75371 6.09541 11.90903 0.006537 -0.006639 -0.028754
6.58859 7.61776 11.91708 -0.002301 -0.000714 -0.020152
9.41988 6.09544 11.93748 0.007161 -0.001933 0.006043
0.92160 10.66299 11.93325 0.009703 0.000264 0.005065
3.75246 9.13999 11.90671 0.008143 0.005669 -0.035030
6.58744 10.66243 11.91603 0.001109 0.000048 -0.018641
9.41989 9.14005 11.93724 0.007153 0.000713 0.003635
2.84291 1.23609 18.19195 -0.005220 0.008343 -0.003133
0.94873 3.27351 20.73481 0.006554 0.001136 -0.001772
6.61229 1.23617 18.19200 0.005117 0.008774 -0.002816
4.72737 3.27629 20.73618 0.000502 0.002101 -0.001112
10.39333 1.23620 18.18970 0.000175 0.008868 0.001874
8.50617 3.27365 20.73510 -0.007079 0.001308 -0.001271
2.83761 5.29745 18.19384 -0.000662 0.007705 -0.005123
0.94595 7.33327 20.73503 -0.000384 0.001694 -0.001495
6.61721 5.29741 18.19402 0.000783 0.006918 -0.005600
4.72748 7.33663 20.73515 -0.000714 0.001527 -0.000658
10.39370 5.29255 18.18597 0.000012 0.010726 0.007032
8.50882 7.33335 20.73494 0.001218 0.002016 -0.001698
2.83166 9.35514 18.19505 0.003649 0.009196 -0.008455
0.94769 11.39629 20.73472 0.002677 0.001796 -0.001570
6.62279 9.35519 18.19532 -0.003269 0.009598 -0.009453
4.72744 11.38999 20.73528 -0.000185 0.001397 -0.000398
10.39404 9.35683 18.18188 -0.000166 0.006958 0.014029
8.50716 11.39611 20.73482 -0.002437 0.001331 -0.001540
0.92810 3.30809 16.82803 0.005788 -0.014042 -0.006293
2.83878 1.24614 22.11100 -0.000278 0.003981 0.002185
4.72733 3.27836 16.82127 -0.000597 -0.008926 -0.004845
6.61611 1.24614 22.11103 0.000151 0.003817 0.001947
8.52669 3.30668 16.82719 -0.005238 -0.014375 -0.005489
10.39370 1.24647 22.11450 0.000154 0.003720 0.004777
0.95020 7.36886 16.81261 -0.002327 -0.013922 -0.003610
2.84086 5.30661 22.11169 -0.000379 0.003199 0.002281
4.72710 7.33599 16.85280 -0.000125 -0.010808 -0.008551
6.61414 5.30666 22.11169 0.000440 0.003475 0.002271
8.50562 7.36787 16.81116 0.001907 -0.014655 -0.003413
10.39360 5.30563 22.11355 -0.000008 0.004189 0.004589
0.93909 11.39723 16.82166 0.002256 -0.011137 -0.006755
2.84283 9.36611 22.11207 0.000125 0.003878 0.002471
4.72721 11.45318 16.83283 -0.000368 -0.015874 -0.003476
6.61226 9.36603 22.11203 0.000085 0.003771 0.002642
8.51625 11.39979 16.82045 -0.002138 -0.010216 -0.006283
10.39352 9.36728 22.11248 -0.000125 0.003791 0.003535
2.83769 3.27855 19.42603 0.002417 -0.003673 -0.021109
0.94669 1.24629 19.50430 -0.000270 0.002536 -0.038163
6.61729 3.27864 19.42606 -0.002413 -0.004335 -0.021269
4.72735 1.24824 19.50259 0.000273 0.002904 -0.033507
10.39356 3.28043 19.42796 0.000169 -0.003158 -0.026929
8.50825 1.24633 19.50471 0.000024 0.002554 -0.038766
2.83583 7.33845 19.42699 -0.002099 -0.004609 -0.022512
0.94965 5.30792 19.50431 -0.000410 0.002586 -0.038828
6.61916 7.33849 19.42647 0.001969 -0.005158 -0.021836
4.72752 5.30406 19.50360 -0.000249 0.002180 -0.032490
10.39363 7.34041 19.42614 0.000283 -0.001507 -0.024082
8.50513 5.30788 19.50428 0.000598 0.002443 -0.038872
2.83739 11.40013 19.42590 -0.000055 -0.003838 -0.022272
0.95215 9.36607 19.50393 0.001123 0.002548 -0.039593
6.61762 11.40000 19.42567 -0.000022 -0.002651 -0.022173
4.72766 9.36739 19.50398 -0.000775 0.004142 -0.031753
10.39359 11.39727 19.42714 0.000250 -0.006318 -0.025398
8.50252 9.36610 19.50342 -0.000264 0.002623 -0.039124
-----------------------------------------------------------------------------------
total drift: -0.001654 0.000122 0.002392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3509313090 eV
energy without entropy= -665.3509313090 energy(sigma->0) = -665.35093131
d Force = 0.2733854E-03[ 0.219E-04, 0.525E-03] d Energy = 0.2791244E-03-0.574E-05
d Force =-0.1051644E+03[-0.105E+03,-0.105E+03] d Ewald =-0.1051644E+03 0.338E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 20 -------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.6858230E-02 (-0.6115063E-01)
number of electron 920.0000008 magnetization
augmentation part 141.1995504 magnetization
free energy = -0.636009795003E+03 energy without entropy= -0.636009795003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6695
total energy-change (2. order) :-0.2095153E-02 (-0.2487694E-02)
number of electron 920.0000008 magnetization
augmentation part 141.2084875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
free energy = -0.636011890156E+03 energy without entropy= -0.636011890156E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7977
total energy-change (2. order) :-0.6768627E-03 (-0.7175707E-03)
number of electron 920.0000008 magnetization
augmentation part 141.2062678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
0.8087 0.8087
free energy = -0.636012567019E+03 energy without entropy= -0.636012567019E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7275
total energy-change (2. order) : 0.1306999E-04 (-0.5321188E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2068344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
1.3186 1.3186 0.5979
free energy = -0.636012553949E+03 energy without entropy= -0.636012553949E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6138
total energy-change (2. order) : 0.5503005E-04 (-0.2210734E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2064444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
1.6838 1.6838 0.9950 0.6496
free energy = -0.636012498919E+03 energy without entropy= -0.636012498919E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6551
total energy-change (2. order) :-0.1792119E-04 (-0.1914299E-04)
number of electron 920.0000008 magnetization
augmentation part 141.2067738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
1.9131 1.2722 1.2722 1.1197 0.6242
free energy = -0.636012516840E+03 energy without entropy= -0.636012516840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6335
total energy-change (2. order) : 0.6999602E-05 (-0.1854064E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2065086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
2.5372 1.5570 1.5570 0.6468 0.7601 1.0365
free energy = -0.636012509840E+03 energy without entropy= -0.636012509840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6037
total energy-change (2. order) :-0.1429726E-06 (-0.2656647E-05)
number of electron 920.0000008 magnetization
augmentation part 141.2064210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.7714 1.5224 1.5224 0.9521 0.9521 0.7387 0.5896
free energy = -0.636012509983E+03 energy without entropy= -0.636012509983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8232
total energy-change (2. order) :-0.5587499E-06 (-0.4766338E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2064817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.4853 1.5444 1.5444 1.2011 1.2011 0.9470 0.5884 0.5818
free energy = -0.636012510542E+03 energy without entropy= -0.636012510542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6062
total energy-change (2. order) : 0.2715242E-06 (-0.1398507E-06)
number of electron 920.0000008 magnetization
augmentation part 141.2064953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.6455 2.1790 1.4752 1.4752 1.2787 1.0561 0.7936 0.6640 0.5682
free energy = -0.636012510270E+03 energy without entropy= -0.636012510270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 11) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 51
--------------------------------------------
eigenvalue-minimisations : 6513
total energy-change (2. order) :-0.8450734E-06 (-0.2616304E-07)
number of electron 920.0000008 magnetization
augmentation part 141.2065172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.5234 2.3971 1.4413 1.4413 1.0929 1.0929 0.8891 0.8891 0.6049 0.5820
free energy = -0.636012511115E+03 energy without entropy= -0.636012511115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.2035813E-06 (-0.9499181E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2065002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.5722 2.5722 1.5158 1.5158 1.2643 1.2643 0.9618 0.9618 0.6712 0.6712
0.5730
free energy = -0.636012511319E+03 energy without entropy= -0.636012511319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3674
total energy-change (2. order) :-0.2719025E-06 (-0.2196573E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2064955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.6950 2.6950 1.5407 1.5407 1.3785 1.3785 0.9807 0.9807 0.7621 0.7621
0.6203 0.5765
free energy = -0.636012511591E+03 energy without entropy= -0.636012511591E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3558
total energy-change (2. order) :-0.2390152E-06 (-0.1770931E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2064869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.7321 2.7321 1.6055 1.6055 1.3111 1.3111 1.2605 1.2605 0.8909 0.8909
0.6217 0.6217 0.5739
free energy = -0.636012511830E+03 energy without entropy= -0.636012511830E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.1755980E-06 (-0.1246274E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2064922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
3.5644 2.3198 2.2030 1.5115 1.5115 1.4041 1.4041 1.1136 0.9253 0.9253
0.7475 0.6733 0.5746 0.6127
free energy = -0.636012512006E+03 energy without entropy= -0.636012512006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 50
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 35
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 40
--------------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.2040179E-06 (-0.1484939E-08)
number of electron 920.0000008 magnetization
augmentation part 141.2064880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
4.1668 2.4461 2.4461 1.5296 1.5296 1.3345 1.3345 1.1020 1.1020 0.9254
0.8257 0.7657 0.6448 0.5745 0.5966
free energy = -0.636012512210E+03 energy without entropy= -0.636012512210E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 53
--------------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.7670315E-07 (-0.7656931E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2064893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
4.5594 2.4413 2.4413 1.5386 1.5386 1.3510 1.3510 1.3441 1.3441 0.9290
0.8696 0.8696 0.7074 0.6369 0.5733 0.5985
free energy = -0.636012512286E+03 energy without entropy= -0.636012512286E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.4963658E-07 (-0.7082596E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2064891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
5.4047 2.5521 2.3823 2.3823 1.5139 1.5139 1.3814 1.3814 1.0834 1.0834
0.9193 0.8204 0.8204 0.6444 0.6444 0.5743 0.5928
free energy = -0.636012512336E+03 energy without entropy= -0.636012512336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2302
total energy-change (2. order) :-0.2111483E-07 (-0.5100218E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2064894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
5.5809 2.7234 2.3307 2.3307 1.5080 1.5080 1.3807 1.3807 1.1731 1.1731
0.9919 0.8718 0.8718 0.6990 0.6990 0.6213 0.5738 0.5938
free energy = -0.636012512357E+03 energy without entropy= -0.636012512357E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1964509E-08 (-0.3782228E-09)
number of electron 920.0000008 magnetization
augmentation part 141.2064894 magnetization
free energy = -0.636012512359E+03 energy without entropy= -0.636012512359E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0285 2 -92.0336 3 -92.0356 4 -92.0312 5 -92.0413
6 -92.0303 7 -92.0485 8 -92.0316 9 -92.0270 10 -92.0322
11 -92.0323 12 -92.0267 13 -92.0406 14 -92.0289 15 -92.0432
16 -92.0270 17 -92.0227 18 -92.0353 19 -92.0221 20 -92.0373
21 -92.0385 22 -92.0322 23 -92.0314 24 -92.0378 25 -92.0245
26 -92.0362 27 -92.0265 28 -92.0418 29 -92.0394 30 -92.0336
31 -92.0358 32 -92.0422 33 -72.5907 34 -72.5818 35 -72.5813
36 -72.5955 37 -72.5911 38 -72.5823 39 -72.5835 40 -72.5968
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.34009
E6 (eV) : -16.6383
E8 (eV) : -12.7018
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 489199.50751489264.74447************ -0.00481 6.83536 -0.35776
Hartree508809.65078508877.55392************ -0.00180 4.65547 -0.19964
E(xc) -4070.34646 -4069.57722 -4079.64096 -0.00000 0.03824 -0.00120
Local ************************************ 0.00640 -11.27497 0.51173
n-local 5146.73498 5126.56758 5210.68499 -0.00005 -0.86252 0.02154
augment 2635.14102 2651.94780 2611.15770 -0.00005 0.42444 -0.01051
Kinetic 12342.57680 12430.01256 12493.95543 0.00010 0.46650 0.05765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.04669 -29.83996 -20.29387 -0.00000 0.00483 0.00003
-------------------------------------------------------------------------------------
Total -33.78027 14.08286 -5.30771 -0.00022 0.28737 0.02183
in kB -12.05112 5.02406 -1.89353 -0.00008 0.10252 0.00779
external pressure = -2.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.544E+01 0.446E+00 0.330E+00 -.462E-13 0.552E-12 0.101E-10 0.544E+01 -.446E+00 -.327E+00 0.253E-04 0.790E-05 -.246E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71974 1.52804 10.33556 -0.005599 -0.000275 0.000719
1.87785 0.00530 10.34987 0.007236 -0.001037 0.007061
4.71860 1.52570 13.49147 0.008589 0.000575 0.003449
1.89982 0.00841 13.49860 0.000550 -0.002082 0.019501
10.38386 1.52760 10.36326 -0.001916 0.003971 0.002358
7.56231 0.00514 10.34660 0.001615 -0.004142 0.007270
10.38673 1.52722 13.51816 0.009703 0.001360 0.008677
7.54021 0.00940 13.49565 -0.000282 -0.004699 0.015253
4.72061 4.57206 10.33485 -0.001736 0.002383 0.004080
1.87876 3.05034 10.34952 0.014049 0.000342 0.011072
4.71842 4.57801 13.48695 0.004577 -0.002233 0.010234
1.90146 3.04894 13.49522 -0.003567 0.000875 0.026179
10.38430 4.57331 10.36314 0.000582 -0.009520 0.002903
7.56240 3.05044 10.34597 0.002061 0.001303 0.007151
10.38722 4.57419 13.51663 0.005939 -0.003158 0.011781
7.53910 3.04849 13.49208 -0.002277 0.002279 0.019296
4.72224 7.61718 10.33266 0.009859 0.001836 0.008920
1.87640 6.09518 10.35024 -0.001422 0.001420 0.001611
4.71819 7.62031 13.47467 -0.004064 -0.001044 0.027202
1.89777 6.09233 13.50299 0.007202 0.002462 0.009704
10.38517 7.61786 10.36270 0.006302 -0.003648 0.005077
7.56212 6.09522 10.34763 0.000769 0.006071 0.006368
10.38845 7.61832 13.51254 -0.001581 -0.001102 0.018615
7.54163 6.09148 13.50042 0.003110 0.003936 0.009496
4.72165 10.66357 10.33352 0.004624 -0.004057 0.007417
1.87507 9.14017 10.35020 -0.006761 -0.000815 -0.001262
4.71825 10.65681 13.47973 -0.000632 0.002607 0.019281
1.89652 9.14129 13.50583 0.011861 -0.001283 0.003294
10.38484 10.66206 10.36286 0.003883 0.009188 0.004071
7.56196 9.14018 10.34831 0.000302 -0.003266 0.005267
10.38793 10.66110 13.51424 0.001393 0.002891 0.015772
7.54256 9.14162 13.50364 0.006098 -0.001566 0.006338
0.92164 1.52795 11.93151 -0.000768 0.000102 0.011717
3.75586 0.00539 11.91201 -0.007040 0.000057 0.021129
6.58454 1.52767 11.91298 0.002911 -0.000241 0.025850
9.42038 0.00521 11.93880 -0.008563 0.000304 0.010749
0.92189 4.57242 11.93269 -0.004015 -0.000732 0.015008
3.75732 3.05026 11.91390 -0.010729 0.000086 0.018010
6.58584 4.57304 11.91462 0.000069 0.000025 0.023435
9.42055 3.05036 11.93934 -0.012434 -0.000335 0.005959
0.92257 7.61754 11.93509 -0.013719 -0.000593 0.020120
3.75386 6.09520 11.90911 -0.002199 -0.001449 0.022368
6.58894 7.61777 11.91785 -0.007149 0.000013 0.008434
9.42013 6.09530 11.93809 -0.003455 0.000215 0.017228
0.92225 10.66291 11.93414 -0.009254 0.001155 0.018326
3.75242 9.14013 11.90652 -0.000292 0.001345 0.019647
6.58767 10.66234 11.91655 -0.004048 0.000125 0.016460
9.41997 9.14011 11.93753 -0.000232 -0.000213 0.020654
2.84269 1.23680 18.19212 -0.003272 0.007945 -0.026400
0.94902 3.27362 20.73348 0.003961 0.001349 -0.001510
6.61252 1.23692 18.19216 0.003175 0.008088 -0.026142
4.72739 3.27641 20.73466 0.000276 0.001498 0.000982
10.39333 1.23711 18.19013 0.000184 0.008355 -0.024143
8.50587 3.27379 20.73380 -0.004232 0.001357 -0.001242
2.83766 5.29827 18.19389 -0.001014 0.007123 -0.028139
0.94614 7.33343 20.73366 0.000333 0.001642 -0.000502
6.61717 5.29817 18.19406 0.001010 0.006896 -0.028300
4.72744 7.33668 20.73375 -0.000281 0.001433 -0.000437
10.39370 5.29333 18.18669 0.000122 0.009988 -0.019979
8.50868 7.33354 20.73352 0.000071 0.001773 -0.000247
2.83204 9.35592 18.19485 0.000751 0.008823 -0.030122
0.94790 11.39637 20.73338 0.001820 0.001325 -0.001155
6.62241 9.35600 18.19512 -0.000581 0.008917 -0.030504
4.72743 11.39022 20.73381 -0.000053 0.001764 0.000653
10.39406 9.35758 18.18302 0.000047 0.007213 -0.015506
8.50697 11.39615 20.73346 -0.001709 0.001198 -0.001011
0.92900 3.30665 16.82763 0.004056 -0.012911 -0.005043
2.83873 1.24653 22.10938 -0.000743 0.003549 0.003278
4.72725 3.27749 16.82111 -0.000478 -0.008381 -0.004464
6.61615 1.24652 22.10938 0.000658 0.003478 0.003136
8.52585 3.30521 16.82680 -0.003586 -0.013169 -0.004391
10.39371 1.24684 22.11319 0.000115 0.003218 0.004175
0.95029 7.36748 16.81272 -0.002097 -0.013057 -0.003788
2.84082 5.30695 22.11009 -0.000754 0.002842 0.003253
4.72710 7.33491 16.85158 0.000006 -0.009973 -0.005588
6.61418 5.30702 22.11010 0.000794 0.002951 0.003176
8.50549 7.36644 16.81141 0.001604 -0.013728 -0.003780
10.39359 5.30606 22.11218 0.000010 0.003824 0.004331
0.93962 11.39616 16.82140 0.001678 -0.010381 -0.006210
2.84286 9.36650 22.11052 -0.000368 0.003454 0.003284
4.72717 11.45141 16.83231 -0.000246 -0.014345 -0.001716
6.61225 9.36641 22.11051 0.000494 0.003428 0.003243
8.51573 11.39880 16.82026 -0.001640 -0.009601 -0.005918
10.39351 9.36768 22.11098 -0.000048 0.003319 0.003840
2.83773 3.27846 19.42425 0.001816 -0.003295 -0.007659
0.94672 1.24642 19.50347 0.000095 0.001994 -0.030315
6.61725 3.27849 19.42425 -0.001747 -0.003396 -0.007627
4.72736 1.24833 19.50204 -0.000033 0.002760 -0.028562
10.39357 3.28026 19.42549 0.000063 -0.003056 -0.007256
8.50821 1.24646 19.50386 -0.000071 0.002079 -0.030903
2.83607 7.33834 19.42479 -0.003102 -0.004004 -0.006598
0.94963 5.30807 19.50355 0.000260 0.002231 -0.031283
6.61891 7.33832 19.42432 0.002917 -0.003976 -0.006354
4.72751 5.30421 19.50293 -0.000132 0.001556 -0.026942
10.39365 7.34031 19.42440 0.000314 -0.001978 -0.008632
8.50516 5.30800 19.50352 -0.000162 0.001964 -0.031448
2.83752 11.39993 19.42388 -0.001094 -0.003165 -0.007367
0.95222 9.36619 19.50322 0.002727 0.002132 -0.032139
6.61748 11.39992 19.42365 0.001018 -0.003073 -0.007352
4.72763 9.36754 19.50317 -0.000249 0.003366 -0.026133
10.39361 11.39712 19.42504 0.000219 -0.005015 -0.007818
8.50250 9.36623 19.50272 -0.002454 0.002233 -0.031979
-----------------------------------------------------------------------------------
total drift: -0.001584 0.000223 0.002642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3525980444 eV
energy without entropy= -665.3525980444 energy(sigma->0) = -665.35259804
d Force = 0.1647371E-02[ 0.950E-03, 0.234E-02] d Energy = 0.1666735E-02-0.194E-04
d Force =-0.1823170E+03[-0.182E+03,-0.182E+03] d Ewald =-0.1823170E+03 0.321E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001667 1 .order -0.001647 -0.002344 -0.000950
(g-gl).g = 0.240E-02 g.g = 0.248E-02 gl.gl = 0.525E-02
g(Force) = 0.248E-02 g(Stress)= 0.000E+00 ortho = 0.641E-04
gamma = 0.45700
trial = 0.93532
opt step = 1.49795 (harmonic = 1.57306) maximal distance =0.00506327
next E = -665.352888 (d E = -0.00196)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 21 -------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5624
total energy-change (2. order) : 0.4142783E-02 (-0.2212961E-01)
number of electron 920.0000007 magnetization
augmentation part 141.2028379 magnetization
free energy = -0.636008369574E+03 energy without entropy= -0.636008369574E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6697
total energy-change (2. order) :-0.7612584E-03 (-0.9009249E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2079606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
1.1629
free energy = -0.636009130832E+03 energy without entropy= -0.636009130832E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7960
total energy-change (2. order) :-0.2438330E-03 (-0.2572295E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2067115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8098
0.8098 0.8098
free energy = -0.636009374665E+03 energy without entropy= -0.636009374665E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7306
total energy-change (2. order) : 0.4764166E-05 (-0.1927952E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2070655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
1.3213 1.3213 0.5950
free energy = -0.636009369901E+03 energy without entropy= -0.636009369901E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6136
total energy-change (2. order) : 0.1990075E-04 (-0.7943520E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2068382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
1.6860 1.6860 0.9937 0.6487
free energy = -0.636009350001E+03 energy without entropy= -0.636009350001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6543
total energy-change (2. order) :-0.6795410E-05 (-0.6828964E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2070347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
1.9242 1.2791 1.2791 1.1121 0.6222
free energy = -0.636009356796E+03 energy without entropy= -0.636009356796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6350
total energy-change (2. order) : 0.2147222E-05 (-0.6643178E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2068801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
2.5414 1.5616 1.5616 0.6455 0.7622 1.0363
free energy = -0.636009354649E+03 energy without entropy= -0.636009354649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5999
total energy-change (2. order) :-0.2896995E-06 (-0.9303114E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2068289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.7856 1.5272 1.5272 0.9540 0.9540 0.7374 0.5889
free energy = -0.636009354938E+03 energy without entropy= -0.636009354938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7926
total energy-change (2. order) :-0.2302695E-06 (-0.1801877E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2068595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.4894 1.5442 1.5442 1.1972 1.1972 0.9441 0.5853 0.5806
free energy = -0.636009355169E+03 energy without entropy= -0.636009355169E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5589
total energy-change (2. order) : 0.1302396E-06 (-0.5270552E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2068704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.6539 2.1425 1.4783 1.4783 1.2942 1.0582 0.7883 0.6642 0.5675
free energy = -0.636009355038E+03 energy without entropy= -0.636009355038E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5954
total energy-change (2. order) :-0.3670139E-06 (-0.1005790E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2068833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
2.4686 2.4686 1.4429 1.4429 1.0832 1.0832 0.8814 0.8814 0.5993 0.5852
free energy = -0.636009355405E+03 energy without entropy= -0.636009355405E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4298
total energy-change (2. order) :-0.8557981E-07 (-0.3526052E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2068749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.5668 2.5668 1.5125 1.5125 1.2518 1.2518 0.9662 0.9662 0.6698 0.6698
0.5725
free energy = -0.636009355491E+03 energy without entropy= -0.636009355491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.1120934E-06 (-0.8039752E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.7980 2.6275 1.5374 1.5374 1.3840 1.3840 0.9845 0.9845 0.7666 0.7666
0.6219 0.5758
free energy = -0.636009355603E+03 energy without entropy= -0.636009355603E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) :-0.1049484E-06 (-0.8768189E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.7640 2.7640 1.5909 1.5909 1.2887 1.2887 1.2094 1.2094 0.8995 0.8995
0.6227 0.6227 0.5732
free energy = -0.636009355708E+03 energy without entropy= -0.636009355708E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.6367918E-07 (-0.7156421E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
3.5733 2.4362 1.9217 1.5251 1.5251 1.4046 1.4046 1.1185 0.9382 0.9382
0.7208 0.6884 0.5742 0.6160
free energy = -0.636009355772E+03 energy without entropy= -0.636009355772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 35
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 45
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 46
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.8071947E-07 (-0.9174379E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
4.1631 2.4611 2.4611 1.5245 1.5245 1.3432 1.3432 1.0661 1.0327 1.0327
0.7973 0.7973 0.5740 0.6430 0.6121
free energy = -0.636009355852E+03 energy without entropy= -0.636009355852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2746
total energy-change (2. order) :-0.3266905E-07 (-0.6533917E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
4.5635 2.5200 2.5200 1.5530 1.5530 1.3469 1.3469 1.2555 1.2555 0.9017
0.9017 0.8667 0.7137 0.5733 0.6274 0.6274
free energy = -0.636009355885E+03 energy without entropy= -0.636009355885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2279
total energy-change (2. order) :-0.1731678E-07 (-0.5150198E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
5.5079 2.5889 2.3631 2.3631 1.5159 1.5159 1.3927 1.3927 1.1275 0.9743
0.9743 0.8367 0.8367 0.6438 0.6438 0.5740 0.6006
free energy = -0.636009355902E+03 energy without entropy= -0.636009355902E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2087
total energy-change (2. order) :-0.6257324E-08 (-0.4111130E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068663 magnetization
free energy = -0.636009355909E+03 energy without entropy= -0.636009355909E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0272 2 -92.0322 3 -92.0334 4 -92.0290 5 -92.0392
6 -92.0285 7 -92.0470 8 -92.0293 9 -92.0260 10 -92.0306
11 -92.0299 12 -92.0244 13 -92.0385 14 -92.0270 15 -92.0415
16 -92.0245 17 -92.0216 18 -92.0339 19 -92.0193 20 -92.0353
21 -92.0365 22 -92.0306 23 -92.0294 24 -92.0356 25 -92.0235
26 -92.0347 27 -92.0240 28 -92.0399 29 -92.0373 30 -92.0320
31 -92.0339 32 -92.0401 33 -72.5883 34 -72.5792 35 -72.5790
36 -72.5929 37 -72.5886 38 -72.5795 39 -72.5811 40 -72.5942
41 -72.5893 42 -72.5782 43 -72.5846 44 -72.5913 45 -72.5890
46 -72.5766 47 -72.5833 48 -72.5902 49-112.3241 50-112.3114
51-112.3240 52-112.3116 53-112.3199 54-112.3113 55-112.3254
56-112.3072 57-112.3258 58-112.3191 59-112.3162 60-112.3071
61-112.3263 62-112.3096 63-112.3272 64-112.3145 65-112.3136
66-112.3095 67 -95.8968 68 -95.8502 69 -95.8971 70 -95.8500
71 -95.8965 72 -95.8540 73 -95.8876 74 -95.8503 75 -95.9138
76 -95.8502 77 -95.8875 78 -95.8534 79 -95.8915 80 -95.8515
81 -95.9061 82 -95.8515 83 -95.8916 84 -95.8518 85 -76.3490
86 -76.3433 87 -76.3491 88 -76.3612 89 -76.3511 90 -76.3438
91 -76.3563 92 -76.3467 93 -76.3569 94 -76.3550 95 -76.3345
96 -76.3468 97 -76.3522 98 -76.3508 99 -76.3524 100 -76.3461
101 -76.3435 102 -76.3505
E-fermi : -0.0839 XC(G=0): -4.8091 alpha+bet : -5.1078
Fermi energy: -0.0838685218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5500 2.00000
2 -74.5423 2.00000
3 -74.5408 2.00000
4 -74.5406 2.00000
5 -74.5378 2.00000
6 -74.5347 2.00000
7 -74.5346 2.00000
8 -74.5309 2.00000
9 -74.5306 2.00000
10 -74.5298 2.00000
11 -74.5283 2.00000
12 -74.5277 2.00000
13 -74.5238 2.00000
14 -74.5232 2.00000
15 -74.5204 2.00000
16 -74.5174 2.00000
17 -39.0048 2.00000
18 -38.9808 2.00000
19 -38.9806 2.00000
20 -38.9426 2.00000
21 -38.9425 2.00000
22 -38.9288 2.00000
23 -38.9285 2.00000
24 -38.8714 2.00000
25 -38.8714 2.00000
26 -38.8712 2.00000
27 -38.8711 2.00000
28 -38.8513 2.00000
29 -38.8511 2.00000
30 -38.8107 2.00000
31 -38.8105 2.00000
32 -38.8095 2.00000
33 -38.7814 2.00000
34 -38.7805 2.00000
35 -38.7782 2.00000
36 -38.7780 2.00000
37 -38.7736 2.00000
38 -38.7735 2.00000
39 -38.7584 2.00000
40 -38.7583 2.00000
41 -38.7572 2.00000
42 -38.7571 2.00000
43 -38.7563 2.00000
44 -38.7560 2.00000
45 -38.7518 2.00000
46 -38.7397 2.00000
47 -38.7368 2.00000
48 -38.7366 2.00000
49 -38.7363 2.00000
50 -38.7344 2.00000
51 -38.7344 2.00000
52 -38.7308 2.00000
53 -38.7278 2.00000
54 -38.7208 2.00000
55 -38.7207 2.00000
56 -38.7129 2.00000
57 -38.7127 2.00000
58 -38.7126 2.00000
59 -38.7124 2.00000
60 -38.6933 2.00000
61 -38.6068 2.00000
62 -38.5767 2.00000
63 -38.5755 2.00000
64 -38.5450 2.00000
65 -24.3391 2.00000
66 -24.3254 2.00000
67 -24.3251 2.00000
68 -24.3250 2.00000
69 -24.3242 2.00000
70 -24.3199 2.00000
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73 -24.3046 2.00000
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76 -24.2838 2.00000
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78 -24.2265 2.00000
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84 -24.1649 2.00000
85 -24.1648 2.00000
86 -24.1627 2.00000
87 -24.1612 2.00000
88 -24.1589 2.00000
89 -24.1577 2.00000
90 -24.1553 2.00000
91 -24.1549 2.00000
92 -24.1536 2.00000
93 -24.1531 2.00000
94 -24.1488 2.00000
95 -24.1484 2.00000
96 -24.1479 2.00000
97 -24.1470 2.00000
98 -24.1470 2.00000
99 -24.1463 2.00000
100 -24.1380 2.00000
101 -24.1378 2.00000
102 -24.1373 2.00000
103 -24.1369 2.00000
104 -24.1363 2.00000
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108 -24.1323 2.00000
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114 -24.1232 2.00000
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120 -24.1120 2.00000
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124 -24.1092 2.00000
125 -24.1083 2.00000
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135 -24.1004 2.00000
136 -24.0996 2.00000
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146 -24.0930 2.00000
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148 -24.0895 2.00000
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157 -19.9665 2.00000
158 -19.8628 2.00000
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160 -19.4235 2.00000
161 -19.4225 2.00000
162 -19.4202 2.00000
163 -19.4192 2.00000
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168 -18.7421 2.00000
169 -18.7382 2.00000
170 -18.5994 2.00000
171 -18.5980 2.00000
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174 -15.5550 2.00000
175 -15.5030 2.00000
176 -15.5013 2.00000
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178 -15.4381 2.00000
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180 -15.3973 2.00000
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183 -15.3458 2.00000
184 -15.3219 2.00000
185 -15.3131 2.00000
186 -15.3070 2.00000
187 -15.2948 2.00000
188 -15.2444 2.00000
189 -15.2442 2.00000
190 -15.2413 2.00000
191 -15.2406 2.00000
192 -14.6019 2.00000
193 -14.6016 2.00000
194 -14.5259 2.00000
195 -14.5253 2.00000
196 -13.8895 2.00000
197 -13.8892 2.00000
198 -13.8888 2.00000
199 -13.8887 2.00000
200 -13.7820 2.00000
201 -13.5039 2.00000
202 -13.5036 2.00000
203 -13.4432 2.00000
204 -13.4430 2.00000
205 -13.3811 2.00000
206 -13.2046 2.00000
207 -13.2046 2.00000
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211 -13.1125 2.00000
212 -13.1120 2.00000
213 -13.0979 2.00000
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215 -13.0039 2.00000
216 -13.0038 2.00000
217 -12.9078 2.00000
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226 -12.0136 2.00000
227 -11.7711 2.00000
228 -11.7627 2.00000
229 -11.7472 2.00000
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231 -11.5575 2.00000
232 -11.3149 2.00000
233 -11.3146 2.00000
234 -11.3125 2.00000
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238 -10.5604 2.00000
239 -10.5599 2.00000
240 -9.3797 2.00000
241 -7.2435 2.00000
242 -7.0786 2.00000
243 -7.0786 2.00000
244 -7.0267 2.00000
245 -6.9619 2.00000
246 -6.9615 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.34358
E6 (eV) : -16.6403
E8 (eV) : -12.7033
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 489308.83046489382.07840************ -0.00562 6.60899 -0.62049
Hartree508918.60726508990.40270************ -0.00202 4.48758 -0.27715
E(xc) -4070.41976 -4069.63874 -4079.71464 -0.00000 0.03650 -0.00121
Local ************************************ 0.00740 -10.89106 0.85463
n-local 5146.81690 5126.81826 5210.83350 -0.00009 -0.81578 -0.00099
augment 2635.11404 2651.94825 2611.12607 -0.00006 0.40289 -0.00861
Kinetic 12342.87408 12429.99843 12494.68888 0.00014 0.43681 0.03704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.05046 -29.84384 -20.29366 -0.00000 0.00459 0.00004
-------------------------------------------------------------------------------------
Total -33.57596 14.34916 -4.72494 -0.00026 0.27052 -0.01675
in kB -11.97823 5.11907 -1.68562 -0.00009 0.09651 -0.00597
external pressure = -2.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.819E+01 -.638E+01 -.592E+03 -.851E+01 0.689E+01 0.579E+03 0.323E+00 -.502E+00 0.131E+02 -.655E-05 0.950E-05 -.101E-04
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0.548E+00 -.289E+01 -.592E+03 -.561E+00 0.321E+01 0.579E+03 0.132E-01 -.312E+00 0.127E+02 0.709E-06 0.850E-05 0.465E-05
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0.443E+00 0.303E+00 -.219E+04 -.447E+00 -.311E+00 0.220E+04 0.556E-02 0.112E-01 -.166E+01 0.272E-06 0.245E-05 -.198E-04
0.441E+01 0.476E+01 0.146E+03 -.446E+01 -.482E+01 -.148E+03 0.379E-01 0.481E-01 0.189E+01 -.716E-05 -.120E-04 -.126E-04
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-.172E+01 0.529E+01 0.147E+03 0.172E+01 -.536E+01 -.149E+03 -.549E-02 0.584E-01 0.187E+01 0.238E-05 -.108E-04 -.929E-05
0.334E+00 0.407E-01 -.220E+04 -.341E+00 -.441E-01 0.220E+04 0.592E-02 0.604E-02 -.166E+01 -.122E-07 0.219E-05 -.194E-04
-.238E+00 -.480E+00 0.144E+03 0.241E+00 0.471E+00 -.146E+03 -.278E-02 0.161E-04 0.189E+01 -.457E-06 -.845E-05 -.192E-04
-.302E+00 0.130E-01 -.220E+04 0.309E+00 -.160E-01 0.220E+04 -.552E-02 0.566E-02 -.166E+01 0.663E-07 0.225E-05 -.190E-04
0.203E+01 0.502E+01 0.148E+03 -.204E+01 -.508E+01 -.150E+03 0.100E-01 0.503E-01 0.190E+01 -.234E-05 -.113E-04 -.794E-05
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-.305E+01 -.615E+00 0.146E+03 0.307E+01 0.611E+00 -.148E+03 -.163E-01 -.399E-02 0.188E+01 0.530E-05 -.829E-05 -.120E-04
0.108E+01 0.209E+00 -.220E+04 -.110E+01 -.216E+00 0.220E+04 0.182E-01 0.107E-01 -.166E+01 0.605E-06 0.252E-05 -.187E-04
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0.332E+01 -.171E-01 0.147E+03 -.335E+01 -.149E-02 -.149E+03 0.233E-01 0.105E-01 0.189E+01 -.496E-05 -.757E-05 -.112E-04
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0.385E-01 0.254E+01 -.836E+03 -.576E-01 -.290E+01 0.833E+03 0.177E-01 0.355E+00 0.335E+01 -.617E-06 -.234E-05 -.139E-04
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0.154E+01 -.107E+01 -.919E+03 -.169E+01 0.108E+01 0.922E+03 0.156E+00 -.138E-01 -.332E+01 -.109E-05 0.116E-05 -.843E-05
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0.127E+00 -.930E+00 -.920E+03 -.233E+00 0.868E+00 0.923E+03 0.107E+00 0.638E-01 -.342E+01 0.220E-06 0.116E-05 -.773E-05
0.491E+00 0.248E+01 -.837E+03 -.522E+00 -.284E+01 0.834E+03 0.344E-01 0.355E+00 0.326E+01 -.175E-05 -.256E-05 -.160E-04
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0.590E-01 0.279E+01 -.836E+03 -.581E-01 -.319E+01 0.832E+03 -.673E-03 0.395E+00 0.361E+01 0.155E-06 -.140E-05 -.132E-04
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0.151E+01 -.106E+01 -.922E+03 -.187E+01 0.107E+01 0.925E+03 0.364E+00 -.791E-02 -.356E+01 -.348E-06 0.815E-06 -.709E-05
0.336E+00 0.256E+01 -.836E+03 -.346E+00 -.293E+01 0.833E+03 0.107E-01 0.367E+00 0.331E+01 -.141E-05 -.151E-05 -.154E-04
0.479E-01 -.105E+01 -.916E+03 -.677E-01 0.989E+00 0.919E+03 0.199E-01 0.607E-01 -.318E+01 -.287E-06 0.135E-05 -.938E-05
0.238E-01 0.277E+01 -.837E+03 -.228E-01 -.317E+01 0.834E+03 -.844E-03 0.388E+00 0.350E+01 0.133E-06 -.289E-05 -.156E-04
-.153E+01 -.105E+01 -.921E+03 0.191E+01 0.105E+01 0.925E+03 -.380E+00 -.684E-02 -.355E+01 0.658E-06 0.950E-06 -.674E-05
-----------------------------------------------------------------------------------------------
-.551E+01 0.430E+00 0.207E+00 -.242E-12 0.819E-12 0.216E-11 0.550E+01 -.430E+00 -.204E+00 0.442E-04 0.319E-05 0.472E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71924 1.52800 10.33649 0.001225 0.000499 -0.014242
1.87808 0.00526 10.35124 0.007890 -0.001714 -0.010940
4.71867 1.52574 13.49205 0.009328 -0.001248 0.001306
1.89957 0.00849 13.49904 0.005771 -0.001310 0.019589
10.38341 1.52763 10.36391 0.004031 0.004325 -0.003584
7.56219 0.00512 10.34789 0.006321 -0.004315 -0.008624
10.38667 1.52719 13.51831 0.014859 0.001102 0.016878
7.54023 0.00943 13.49613 -0.001092 -0.003735 0.013061
4.72035 4.57218 10.33617 0.003720 0.000037 -0.016694
1.87928 3.05035 10.35104 0.012273 0.000672 -0.008073
4.71840 4.57793 13.48761 0.006106 0.000982 0.006597
1.90125 3.04890 13.49561 0.000283 0.000633 0.025333
10.38408 4.57324 10.36395 0.005106 -0.010325 -0.004940
7.56237 3.05045 10.34738 0.006159 0.001302 -0.009157
10.38708 4.57427 13.51680 0.010967 -0.002452 0.018358
7.53907 3.04845 13.49259 -0.003853 0.002286 0.015307
4.72250 7.61722 10.33457 0.010723 0.000833 -0.018698
1.87620 6.09521 10.35133 0.003001 0.001953 -0.013504
4.71820 7.62039 13.47528 -0.005780 -0.001233 0.019997
1.89757 6.09226 13.50343 0.013134 0.001481 0.011535
10.38540 7.61782 10.36389 0.008133 -0.003827 -0.007449
7.56184 6.09526 10.34873 0.006366 0.006418 -0.008437
10.38819 7.61837 13.51273 0.002680 -0.000911 0.021764
7.54172 6.09152 13.50084 0.002884 0.001706 0.009185
4.72171 10.66345 10.33522 0.007816 -0.001518 -0.018448
1.87450 9.14015 10.35105 0.000491 -0.000998 -0.013357
4.71818 10.65676 13.48036 0.000106 0.001375 0.013732
1.89640 9.14131 13.50623 0.017458 -0.000830 0.006444
10.38489 10.66214 10.36387 0.006741 0.009816 -0.006294
7.56154 9.14016 10.34927 0.006561 -0.003425 -0.008208
10.38771 10.66101 13.51442 0.006109 0.002250 0.020348
7.54273 9.14158 13.50404 0.005980 -0.000292 0.006845
0.92173 1.52791 11.93166 -0.006727 0.001308 0.026196
3.75612 0.00541 11.91227 -0.013588 0.001115 0.045629
6.58437 1.52762 11.91304 0.002593 0.000847 0.048797
9.42066 0.00529 11.93945 -0.017302 -0.000868 0.011494
0.92211 4.57250 11.93300 -0.012494 -0.002790 0.026905
3.75772 3.05027 11.91435 -0.018375 -0.001388 0.036630
6.58580 4.57313 11.91476 -0.001702 -0.001564 0.047086
9.42091 3.05032 11.94018 -0.022285 0.000092 0.002694
0.92306 7.61755 11.93578 -0.026711 -0.000305 0.025336
3.75394 6.09507 11.90915 -0.007508 0.001675 0.053200
6.58915 7.61779 11.91832 -0.010041 0.000455 0.025695
9.42028 6.09521 11.93846 -0.009856 0.001507 0.023971
0.92264 10.66287 11.93468 -0.020680 0.001691 0.026334
3.75239 9.14022 11.90640 -0.005446 -0.001261 0.052632
6.58780 10.66229 11.91687 -0.007142 0.000165 0.037635
9.42002 9.14015 11.93771 -0.004690 -0.000768 0.030910
2.84256 1.23723 18.19222 -0.002100 0.007708 -0.040409
0.94919 3.27369 20.73268 0.002409 0.001479 -0.001350
6.61267 1.23737 18.19226 0.002007 0.007674 -0.040189
4.72740 3.27648 20.73375 0.000140 0.001138 0.002238
10.39332 1.23765 18.19039 0.000188 0.008024 -0.039818
8.50569 3.27387 20.73302 -0.002530 0.001388 -0.001222
2.83769 5.29876 18.19391 -0.001225 0.006756 -0.041999
0.94626 7.33353 20.73284 0.000764 0.001609 0.000092
6.61715 5.29862 18.19408 0.001147 0.006869 -0.041969
4.72742 7.33671 20.73290 -0.000021 0.001377 -0.000305
10.39371 5.29379 18.18712 0.000188 0.009554 -0.036254
8.50859 7.33365 20.73267 -0.000617 0.001626 0.000622
2.83227 9.35639 18.19473 -0.000999 0.008597 -0.043167
0.94802 11.39642 20.73257 0.001309 0.001040 -0.000911
6.62218 9.35648 18.19500 0.001042 0.008507 -0.043177
4.72742 11.39036 20.73293 0.000027 0.001983 0.001282
10.39408 9.35804 18.18371 0.000175 0.007344 -0.033311
8.50686 11.39617 20.73264 -0.001277 0.001120 -0.000700
0.92955 3.30578 16.82739 0.003023 -0.012252 -0.004304
2.83871 1.24677 22.10840 -0.001022 0.003292 0.003920
4.72721 3.27696 16.82101 -0.000407 -0.008065 -0.004242
6.61618 1.24676 22.10839 0.000963 0.003277 0.003836
8.52534 3.30432 16.82656 -0.002599 -0.012465 -0.003745
10.39371 1.24707 22.11240 0.000091 0.002920 0.003799
0.95035 7.36666 16.81279 -0.001956 -0.012552 -0.003904
2.84080 5.30716 22.10914 -0.000978 0.002630 0.003822
4.72710 7.33427 16.85084 0.000084 -0.009490 -0.003820
6.61421 5.30724 22.10915 0.001007 0.002638 0.003706
8.50541 7.36558 16.81157 0.001419 -0.013186 -0.004010
10.39359 5.30631 22.11135 0.000020 0.003609 0.004162
0.93994 11.39551 16.82124 0.001337 -0.009941 -0.005892
2.84289 9.36673 22.10958 -0.000664 0.003202 0.003758
4.72715 11.45034 16.83200 -0.000172 -0.013453 -0.000675
6.61224 9.36664 22.10959 0.000740 0.003224 0.003591
8.51542 11.39820 16.82014 -0.001348 -0.009244 -0.005707
10.39350 9.36791 22.11008 -0.000001 0.003040 0.004008
2.83775 3.27841 19.42318 0.001454 -0.003053 0.000442
0.94674 1.24649 19.50296 0.000314 0.001667 -0.025590
6.61723 3.27840 19.42317 -0.001347 -0.002812 0.000590
4.72737 1.24838 19.50171 -0.000217 0.002673 -0.025593
10.39357 3.28016 19.42400 0.000001 -0.002968 0.004593
8.50819 1.24655 19.50336 -0.000127 0.001792 -0.026167
2.83622 7.33827 19.42347 -0.003698 -0.003623 0.002986
0.94962 5.30815 19.50310 0.000672 0.002014 -0.026739
6.61875 7.33822 19.42302 0.003482 -0.003245 0.002968
4.72750 5.30430 19.50253 -0.000062 0.001182 -0.023606
10.39366 7.34026 19.42335 0.000333 -0.002246 0.000684
8.50518 5.30807 19.50307 -0.000628 0.001672 -0.026977
2.83759 11.39981 19.42266 -0.001713 -0.002745 0.001610
0.95226 9.36626 19.50280 0.003704 0.001881 -0.027651
6.61740 11.39987 19.42243 0.001640 -0.003315 0.001570
4.72761 9.36764 19.50269 0.000069 0.002899 -0.022745
10.39362 11.39702 19.42378 0.000198 -0.004196 0.002778
8.50248 9.36631 19.50231 -0.003784 0.001998 -0.027678
-----------------------------------------------------------------------------------
total drift: -0.001546 0.000223 0.002777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3529346769 eV
energy without entropy= -665.3529346769 energy(sigma->0) = -665.35293468
d Force = 0.3192253E-03[ 0.667E-04, 0.572E-03] d Energy = 0.3366325E-03-0.174E-04
d Force =-0.1096849E+03[-0.110E+03,-0.110E+03] d Ewald =-0.1096849E+03-0.536E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 22 -------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.5662219E-02 (-0.5309653E-01)
number of electron 920.0000007 magnetization
augmentation part 141.2063070 magnetization
free energy = -0.636003693683E+03 energy without entropy= -0.636003693683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6618
total energy-change (2. order) :-0.2526464E-02 (-0.2951753E-02)
number of electron 920.0000007 magnetization
augmentation part 141.2070851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
1.0704
free energy = -0.636006220147E+03 energy without entropy= -0.636006220147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7949
total energy-change (2. order) :-0.7574185E-03 (-0.7629210E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2067129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
0.8602 0.4742
free energy = -0.636006977565E+03 energy without entropy= -0.636006977565E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7329
total energy-change (2. order) :-0.1469844E-04 (-0.6298970E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2066759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
0.6809 0.9051 0.9051
free energy = -0.636006992264E+03 energy without entropy= -0.636006992264E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6782
total energy-change (2. order) : 0.4494320E-04 (-0.1317591E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2066881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
1.4946 1.4946 0.9313 0.5944
free energy = -0.636006947321E+03 energy without entropy= -0.636006947321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6218
total energy-change (2. order) : 0.6622635E-05 (-0.1407207E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2068517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.7155 1.1935 1.1935 1.2262 0.6270
free energy = -0.636006940698E+03 energy without entropy= -0.636006940698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.8166215E-05 (-0.5113782E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2067863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
2.2486 1.4858 1.4858 1.1024 0.8661 0.6074
free energy = -0.636006948864E+03 energy without entropy= -0.636006948864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5968
total energy-change (2. order) : 0.6175105E-05 (-0.2501663E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2068347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.5379 1.5238 1.5238 1.0162 1.0162 0.6170 0.6821
free energy = -0.636006942689E+03 energy without entropy= -0.636006942689E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7562
total energy-change (2. order) :-0.9443320E-06 (-0.1039066E-05)
number of electron 920.0000007 magnetization
augmentation part 141.2068225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.3784 1.4711 1.4711 1.0552 1.0552 0.8427 0.6143 0.5927
free energy = -0.636006943633E+03 energy without entropy= -0.636006943633E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) : 0.4046742E-06 (-0.1401792E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2068170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.3288 1.5165 1.5165 1.3110 1.3110 1.0460 0.8487 0.6240 0.5523
free energy = -0.636006943229E+03 energy without entropy= -0.636006943229E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6510
total energy-change (2. order) :-0.1598382E-06 (-0.7324143E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2068219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.7970 2.0701 1.4322 1.4322 1.1150 1.1150 0.8469 0.8469 0.6103 0.5606
free energy = -0.636006943389E+03 energy without entropy= -0.636006943389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5257
total energy-change (2. order) :-0.9212818E-07 (-0.1879247E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2068198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.7852 2.1231 1.4559 1.4559 1.1171 1.1171 1.0068 1.0068 0.8387 0.6194
0.5526
free energy = -0.636006943481E+03 energy without entropy= -0.636006943481E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4565
total energy-change (2. order) :-0.4307367E-07 (-0.3022794E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2068196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.8635 2.1016 1.4331 1.4331 1.3458 1.3458 1.0383 1.0383 0.7774 0.7774
0.6082 0.5562
free energy = -0.636006943524E+03 energy without entropy= -0.636006943524E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.4404865E-07 (-0.1160020E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2068212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
3.0361 2.3365 1.4441 1.4441 1.3777 1.3777 0.9651 0.9651 0.9018 0.9018
0.7168 0.6247 0.5542
free energy = -0.636006943568E+03 energy without entropy= -0.636006943568E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.3883906E-07 (-0.7746631E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
3.0673 2.3342 1.4596 1.4596 1.2931 1.2931 1.2768 1.2768 0.9744 0.9744
0.8122 0.6507 0.5554 0.5983
free energy = -0.636006943607E+03 energy without entropy= -0.636006943607E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) :-0.2788147E-07 (-0.6834336E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
3.3042 2.5774 1.8831 1.4381 1.4381 1.4311 1.4311 1.1118 1.0321 1.0321
0.8259 0.8259 0.5544 0.6025 0.6025
free energy = -0.636006943635E+03 energy without entropy= -0.636006943635E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2674
total energy-change (2. order) :-0.3895548E-07 (-0.6260120E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.9870 2.9870 2.3134 1.4447 1.4447 1.4121 1.4121 1.0833 1.0833 0.9507
0.8386 0.8386 0.6478 0.6478 0.5532 0.5901
free energy = -0.636006943674E+03 energy without entropy= -0.636006943674E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2593
total energy-change (2. order) :-0.1135049E-07 (-0.5339877E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.9899 2.9899 2.4468 1.4453 1.4453 1.4902 1.4902 1.2246 1.2246 0.9620
0.9620 0.9512 0.8152 0.6584 0.6071 0.5549 0.5297
free energy = -0.636006943685E+03 energy without entropy= -0.636006943685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.1217995E-07 (-0.4091098E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
4.8018 3.0056 2.5672 1.9538 1.4450 1.4450 1.4213 1.4213 1.0042 1.0042
1.1122 0.9644 0.8176 0.8176 0.5546 0.6142 0.6327 0.5031
free energy = -0.636006943697E+03 energy without entropy= -0.636006943697E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
--------------------------------------------
eigenvalue-minimisations : 2081
total energy-change (2. order) :-0.1663284E-07 (-0.4192770E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
4.9077 2.7263 2.7263 2.1692 1.4480 1.4480 1.4231 1.4231 1.0662 1.0662
0.9916 0.9916 0.9221 0.7952 0.7952 0.5543 0.6136 0.6136 0.5000
free energy = -0.636006943714E+03 energy without entropy= -0.636006943714E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.2473826E-09 (-0.2325935E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2068207 magnetization
free energy = -0.636006943714E+03 energy without entropy= -0.636006943714E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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E-fermi : -0.0871 XC(G=0): -4.8089 alpha+bet : -5.1078
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.283 47.414 -0.000 0.045 -0.001 -0.000 0.061 -0.001
47.414 54.457 -0.000 0.052 -0.001 -0.000 0.070 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.134 -8.879 -0.003 4.583 -0.231 0.001 -1.639 0.097
-8.879 6.945 0.002 -3.982 0.193 -0.000 1.283 -0.074
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0.001 -0.000 -1.056 0.000 -0.000 0.371 -0.000 0.000
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0.097 -0.074 -0.000 0.036 -1.068 0.000 -0.015 0.364
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.34760
E6 (eV) : -16.6427
E8 (eV) : -12.7049
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 489478.80200489550.92757************ -0.00550 6.66221 -0.45954
Hartree509087.94354509159.47262************ -0.00195 4.43058 -0.23223
E(xc) -4070.42913 -4069.64921 -4079.72375 -0.00001 0.03435 -0.00130
Local ************************************ 0.00725 -10.90266 0.64640
n-local 5146.85850 5126.81390 5210.85996 -0.00011 -0.72698 0.01454
augment 2635.11481 2651.95173 2611.12016 -0.00008 0.36820 -0.01029
Kinetic 12342.84929 12430.03949 12494.83028 0.00015 0.38032 0.04900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.05463 -29.84754 -20.30145 -0.00000 0.00420 0.00003
-------------------------------------------------------------------------------------
Total -33.54080 14.35487 -4.63682 -0.00026 0.25021 0.00663
in kB -11.96569 5.12110 -1.65419 -0.00009 0.08926 0.00236
external pressure = -2.83 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.142E+01 -.922E+00 -.921E+03 0.178E+01 0.926E+00 0.925E+03 -.363E+00 -.335E-02 -.354E+01 0.324E-06 0.174E-05 -.852E-05
-----------------------------------------------------------------------------------------------
-.547E+01 0.417E+00 -.459E-01 -.291E-12 -.368E-12 -.235E-10 0.546E+01 -.417E+00 0.487E-01 0.559E-06 0.333E-04 0.287E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71869 1.52797 10.33714 0.005779 0.000561 -0.000459
1.87860 0.00517 10.35250 0.002326 -0.002469 -0.008323
4.71903 1.52576 13.49277 0.005549 -0.001550 0.015005
1.89946 0.00856 13.50016 0.004357 -0.000235 0.023694
10.38301 1.52779 10.36455 0.007061 0.002333 0.002296
7.56226 0.00495 10.34912 0.001779 -0.002482 -0.005942
10.38705 1.52719 13.51900 0.009609 0.001566 0.021706
7.54021 0.00936 13.49709 0.000018 -0.002721 0.021040
4.72017 4.57231 10.33719 0.004322 -0.001811 -0.007511
1.88026 3.05039 10.35255 0.001704 0.001090 -0.010145
4.71855 4.57788 13.48859 0.004481 0.001739 0.017219
1.90102 3.04887 13.49683 0.000187 0.000118 0.026212
10.38398 4.57284 10.36473 0.004867 -0.005591 0.000528
7.56252 3.05051 10.34872 -0.000692 0.000994 -0.007608
10.38726 4.57428 13.51757 0.007503 -0.003661 0.023795
7.53891 3.04848 13.49366 -0.001439 0.001668 0.021678
4.72314 7.61729 10.33620 0.000264 -0.000954 -0.018081
1.87605 6.09531 10.35219 0.004108 0.002299 -0.004094
4.71802 7.62044 13.47659 -0.003856 -0.000798 0.022390
1.89774 6.09223 13.50429 0.009236 0.000383 0.020332
10.38591 7.61766 10.36503 0.001003 -0.002083 -0.004804
7.56170 6.09549 10.34975 0.005561 0.002563 -0.003684
10.38796 7.61839 13.51361 0.002844 -0.001353 0.028990
7.54192 6.09162 13.50160 0.001764 0.001187 0.019142
4.72201 10.66326 10.33663 0.002406 0.002106 -0.014859
1.87387 9.14011 10.35163 0.005571 -0.000993 -0.000102
4.71811 10.65674 13.48152 0.000796 0.000551 0.019884
1.89679 9.14131 13.50689 0.011465 -0.000300 0.018299
10.38516 10.66254 10.36486 0.002433 0.005319 -0.002265
7.56126 9.14004 10.35013 0.008403 -0.001107 -0.001954
10.38765 10.66097 13.51525 0.004845 0.003429 0.026638
7.54311 9.14152 13.50470 0.003119 -0.000173 0.017603
0.92163 1.52789 11.93263 -0.002922 0.002209 0.021620
3.75601 0.00546 11.91398 -0.008836 -0.001504 0.027665
6.58425 1.52759 11.91460 0.002998 0.001075 0.027295
9.42046 0.00536 11.94055 -0.011849 -0.000707 0.005876
0.92198 4.57252 11.93418 -0.008141 -0.004370 0.017726
3.75762 3.05025 11.91599 -0.012057 -0.000451 0.022188
6.58571 4.57319 11.91636 -0.000613 -0.001311 0.027483
9.42064 3.05029 11.94122 -0.016047 0.000223 0.001584
0.92282 7.61754 11.93735 -0.019661 -0.000608 0.008021
3.75382 6.09497 11.91083 -0.004700 0.006011 0.034162
6.58909 7.61781 11.91964 -0.007165 0.000756 0.020677
9.42015 6.09516 11.93962 -0.005223 0.000838 0.012077
0.92245 10.66287 11.93611 -0.015084 0.002687 0.012238
3.75218 9.14028 11.90788 -0.003050 -0.004002 0.036376
6.58774 10.66223 11.91838 -0.004937 -0.000595 0.024772
9.41993 9.14016 11.93886 -0.000487 -0.000383 0.015682
2.84234 1.23797 18.19110 0.000073 0.007140 -0.041813
0.94946 3.27382 20.73171 -0.000004 0.001565 -0.006196
6.61289 1.23813 18.19114 -0.000120 0.006880 -0.041700
4.72741 3.27659 20.73276 -0.000093 0.000790 -0.002833
10.39333 1.23853 18.18948 0.000148 0.007527 -0.043142
8.50541 3.27401 20.73208 0.000139 0.001400 -0.006319
2.83769 5.29953 18.19266 -0.000760 0.006227 -0.042744
0.94641 7.33369 20.73189 0.001564 0.001359 -0.004489
6.61715 5.29936 18.19281 0.000669 0.006743 -0.042487
4.72739 7.33679 20.73191 0.000258 0.001248 -0.006341
10.39372 5.29463 18.18651 0.000187 0.008430 -0.041302
8.50847 7.33383 20.73169 -0.001694 0.001246 -0.003872
2.83250 9.35719 18.19327 -0.002253 0.007818 -0.042668
0.94821 11.39651 20.73160 0.000570 0.000800 -0.005616
6.62195 9.35731 18.19354 0.002190 0.007522 -0.042245
4.72742 11.39058 20.73195 0.000081 0.002034 -0.004449
10.39410 9.35878 18.18349 0.000270 0.007280 -0.041000
8.50669 11.39623 20.73167 -0.000587 0.001071 -0.005466
0.93027 3.30440 16.82698 0.001495 -0.011515 -0.005492
2.83864 1.24715 22.10739 -0.001252 0.002856 0.003959
4.72714 3.27610 16.82077 -0.000292 -0.007708 -0.006559
6.61623 1.24712 22.10736 0.001244 0.002897 0.003932
8.52467 3.30291 16.82617 -0.001206 -0.011678 -0.005194
10.39372 1.24742 22.11160 0.000046 0.002480 0.002467
0.95035 7.36531 16.81275 -0.001574 -0.011897 -0.006454
2.84075 5.30747 22.10814 -0.001219 0.002317 0.003807
4.72711 7.33323 16.84987 0.000140 -0.008943 -0.003796
6.61427 5.30757 22.10816 0.001255 0.002224 0.003656
8.50536 7.36418 16.81162 0.001035 -0.012469 -0.006655
10.39359 5.30672 22.11052 0.000012 0.003246 0.003019
0.94036 11.39446 16.82087 0.000861 -0.009421 -0.007708
2.84289 9.36710 22.10861 -0.001002 0.002832 0.003662
4.72711 11.44870 16.83161 -0.000089 -0.012398 -0.001928
6.61225 9.36700 22.10863 0.001047 0.002901 0.003379
8.51502 11.39723 16.81983 -0.000939 -0.008831 -0.007681
10.39349 9.36828 22.10916 0.000024 0.002590 0.003199
2.83782 3.27825 19.42195 0.000788 -0.001881 0.004498
0.94677 1.24663 19.50160 0.000441 0.000867 -0.020584
6.61716 3.27820 19.42192 -0.000693 -0.001333 0.004771
4.72737 1.24853 19.50054 -0.000371 0.001832 -0.022514
10.39358 3.27995 19.42241 -0.000037 -0.002067 0.012127
8.50815 1.24669 19.50196 -0.000104 0.000976 -0.021002
2.83627 7.33808 19.42202 -0.003248 -0.002106 0.008014
0.94962 5.30832 19.50175 0.000988 0.001229 -0.021476
6.61868 7.33800 19.42161 0.003093 -0.001438 0.007746
4.72750 5.30444 19.50134 0.000016 0.000565 -0.020743
10.39369 7.34013 19.42216 0.000228 -0.001712 0.006637
8.50518 5.30821 19.50171 -0.000981 0.000940 -0.021716
2.83763 11.39959 19.42129 -0.001870 -0.001348 0.006368
0.95242 9.36640 19.50145 0.004064 0.001176 -0.022211
6.61735 11.39970 19.42106 0.001825 -0.002498 0.006310
4.72758 9.36783 19.50143 0.000385 0.001642 -0.020171
10.39364 11.39679 19.42240 0.000122 -0.002162 0.009364
8.50235 9.36647 19.50097 -0.004472 0.001261 -0.022407
-----------------------------------------------------------------------------------
total drift: -0.001518 0.000189 0.003057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3545449527 eV
energy without entropy= -665.3545449527 energy(sigma->0) = -665.35454495
d Force = 0.1606481E-02[ 0.147E-02, 0.174E-02] d Energy = 0.1610276E-02-0.379E-05
d Force =-0.1683468E+03[-0.168E+03,-0.168E+03] d Ewald =-0.1683468E+03-0.232E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001610 1 .order -0.001606 -0.001743 -0.001470
(g-gl).g = 0.255E-02 g.g = 0.262E-02 gl.gl = 0.248E-02
g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho = 0.119E-03
gamma = 1.02864
trial = 0.63463
opt step = 2.53854 (harmonic = 4.05057) maximal distance =0.00681181
next E = -665.357578 (d E = -0.00464)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 23 -------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.3815395E-01 (-0.4778734E+00)
number of electron 920.0000006 magnetization
augmentation part 141.2010566 magnetization
free energy = -0.635968789765E+03 energy without entropy= -0.635968789765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6617
total energy-change (2. order) :-0.2276294E-01 (-0.2657019E-01)
number of electron 920.0000006 magnetization
augmentation part 141.2103902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
1.0718
free energy = -0.635991552700E+03 energy without entropy= -0.635991552700E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7941
total energy-change (2. order) :-0.6791059E-02 (-0.6863846E-02)
number of electron 920.0000006 magnetization
augmentation part 141.2070115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
0.8616 0.4740
free energy = -0.635998343759E+03 energy without entropy= -0.635998343759E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7334
total energy-change (2. order) :-0.1445789E-03 (-0.5704668E-03)
number of electron 920.0000006 magnetization
augmentation part 141.2063475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
0.6824 0.9054 0.9054
free energy = -0.635998488338E+03 energy without entropy= -0.635998488338E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6797
total energy-change (2. order) : 0.4074555E-03 (-0.1188378E-03)
number of electron 920.0000006 magnetization
augmentation part 141.2064432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
1.4943 1.4943 0.9324 0.5948
free energy = -0.635998080883E+03 energy without entropy= -0.635998080883E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.6664652E-04 (-0.1268189E-03)
number of electron 920.0000006 magnetization
augmentation part 141.2069428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.6858 1.1934 1.1934 1.2400 0.6283
free energy = -0.635998014236E+03 energy without entropy= -0.635998014236E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7972
total energy-change (2. order) :-0.7226093E-04 (-0.4623511E-04)
number of electron 920.0000006 magnetization
augmentation part 141.2065608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
2.2371 1.4797 1.4797 1.1061 0.8578 0.6076
free energy = -0.635998086497E+03 energy without entropy= -0.635998086497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5933
total energy-change (2. order) : 0.5870567E-04 (-0.2161003E-04)
number of electron 920.0000006 magnetization
augmentation part 141.2066846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.5383 1.5244 1.5244 1.0165 1.0165 0.6179 0.6793
free energy = -0.635998027791E+03 energy without entropy= -0.635998027791E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) :-0.8323448E-05 (-0.9807957E-05)
number of electron 920.0000006 magnetization
augmentation part 141.2066652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.3809 1.4706 1.4706 1.0483 1.0483 0.8403 0.6192 0.5947
free energy = -0.635998036115E+03 energy without entropy= -0.635998036115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6007
total energy-change (2. order) : 0.3769121E-05 (-0.1319004E-05)
number of electron 920.0000006 magnetization
augmentation part 141.2066760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.3386 1.5183 1.5183 1.2954 1.2954 1.0424 0.8398 0.6257 0.5545
free energy = -0.635998032346E+03 energy without entropy= -0.635998032346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7483
total energy-change (2. order) :-0.1062712E-05 (-0.6938921E-06)
number of electron 920.0000006 magnetization
augmentation part 141.2066758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
2.7919 2.0766 1.4297 1.4297 1.1099 1.1099 0.8470 0.8470 0.6111 0.5621
free energy = -0.635998033408E+03 energy without entropy= -0.635998033408E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6031
total energy-change (2. order) :-0.4567119E-06 (-0.1892275E-06)
number of electron 920.0000006 magnetization
augmentation part 141.2066613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.8065 2.0509 1.4564 1.4564 1.0996 1.0996 1.0254 1.0254 0.8127 0.6212
0.5535
free energy = -0.635998033865E+03 energy without entropy= -0.635998033865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6509
total energy-change (2. order) :-0.1672888E-06 (-0.2447340E-07)
number of electron 920.0000006 magnetization
augmentation part 141.2066781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.8528 2.0917 1.4231 1.4231 1.3915 1.3915 1.0471 1.0471 0.8024 0.8024
0.6126 0.5566
free energy = -0.635998034032E+03 energy without entropy= -0.635998034032E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5417
total energy-change (2. order) :-0.2715533E-06 (-0.1147408E-07)
number of electron 920.0000006 magnetization
augmentation part 141.2066820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
3.0396 2.3087 1.4475 1.4475 1.3443 1.3443 0.9765 0.9765 0.8666 0.8666
0.7094 0.6314 0.5552
free energy = -0.635998034304E+03 energy without entropy= -0.635998034304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4619
total energy-change (2. order) :-0.1728331E-06 (-0.4901404E-08)
number of electron 920.0000006 magnetization
augmentation part 141.2066800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
3.0622 2.3734 1.4592 1.4592 1.2256 1.2256 1.2867 1.2867 0.9810 0.9810
0.7756 0.5565 0.6066 0.6947
free energy = -0.635998034477E+03 energy without entropy= -0.635998034477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 34
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1543085E-06 (-0.7825589E-09)
number of electron 920.0000006 magnetization
augmentation part 141.2066816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
2.8244 2.8244 2.3787 1.4422 1.4422 1.3667 1.3667 1.0120 1.0120 1.0340
0.8213 0.8213 0.5561 0.6083 0.5934
free energy = -0.635998034631E+03 energy without entropy= -0.635998034631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) :-0.2122979E-06 (-0.1456568E-08)
number of electron 920.0000006 magnetization
augmentation part 141.2066814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
2.9234 2.9234 2.3464 1.4422 1.4422 1.3677 1.3677 1.0480 1.0480 0.9720
0.8219 0.8219 0.7751 0.6292 0.5558 0.5866
free energy = -0.635998034843E+03 energy without entropy= -0.635998034843E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.6923801E-07 (-0.6895441E-09)
number of electron 920.0000006 magnetization
augmentation part 141.2066816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
3.5597 2.8970 2.3318 1.4447 1.4447 1.3438 1.3438 1.4875 1.3975 0.9500
0.9500 0.9534 0.8027 0.7155 0.6142 0.5558 0.5856
free energy = -0.635998034913E+03 energy without entropy= -0.635998034913E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.1247245E-06 (-0.9993270E-09)
number of electron 920.0000006 magnetization
augmentation part 141.2066813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
4.3504 2.9263 2.6059 2.1058 1.4441 1.4441 1.3690 1.3690 1.0908 0.9632
0.9632 0.8814 0.8814 0.7750 0.7750 0.6163 0.5557 0.5808
free energy = -0.635998035037E+03 energy without entropy= -0.635998035037E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.2878369E-07 (-0.5976613E-09)
number of electron 920.0000006 magnetization
augmentation part 141.2066816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
5.3424 2.7981 2.5647 2.2630 1.4432 1.4432 1.3814 1.3814 1.1500 1.1500
1.0227 0.9643 0.9643 0.8306 0.8306 0.5558 0.5816 0.6227 0.6227
free energy = -0.635998035066E+03 energy without entropy= -0.635998035066E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2335
total energy-change (2. order) :-0.1402805E-07 (-0.6191881E-09)
number of electron 920.0000006 magnetization
augmentation part 141.2066817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
6.7466 2.7383 2.7383 2.2412 1.4456 1.4456 1.3539 1.3539 1.4992 1.4992
1.0779 0.9748 0.9748 0.8404 0.8404 0.7100 0.7100 0.6133 0.5558 0.5806
free energy = -0.635998035080E+03 energy without entropy= -0.635998035080E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2242
total energy-change (2. order) :-0.5500624E-08 (-0.5191521E-09)
number of electron 920.0000006 magnetization
augmentation part 141.2066817 magnetization
free energy = -0.635998035086E+03 energy without entropy= -0.635998035086E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0239 2 -92.0309 3 -92.0347 4 -92.0287 5 -92.0379
6 -92.0274 7 -92.0464 8 -92.0295 9 -92.0234 10 -92.0302
11 -92.0308 12 -92.0232 13 -92.0370 14 -92.0260 15 -92.0412
16 -92.0244 17 -92.0203 18 -92.0314 19 -92.0182 20 -92.0359
21 -92.0352 22 -92.0293 23 -92.0297 24 -92.0359 25 -92.0218
26 -92.0315 27 -92.0237 28 -92.0411 29 -92.0358 30 -92.0307
31 -92.0338 32 -92.0407 33 -72.5877 34 -72.5778 35 -72.5780
36 -72.5919 37 -72.5880 38 -72.5775 39 -72.5798 40 -72.5931
41 -72.5880 42 -72.5773 43 -72.5824 44 -72.5904 45 -72.5880
46 -72.5759 47 -72.5817 48 -72.5893 49-112.3176 50-112.3137
51-112.3172 52-112.3112 53-112.3136 54-112.3140 55-112.3190
56-112.3096 57-112.3197 58-112.3194 59-112.3084 60-112.3094
61-112.3213 62-112.3120 63-112.3229 64-112.3148 65-112.3031
66-112.3120 67 -95.8924 68 -95.8548 69 -95.8937 70 -95.8546
71 -95.8925 72 -95.8537 73 -95.8822 74 -95.8543 75 -95.9125
76 -95.8541 77 -95.8825 78 -95.8539 79 -95.8866 80 -95.8547
81 -95.9037 82 -95.8546 83 -95.8869 84 -95.8549 85 -76.3456
86 -76.3427 87 -76.3464 88 -76.3534 89 -76.3460 90 -76.3430
91 -76.3510 92 -76.3448 93 -76.3511 94 -76.3490 95 -76.3346
96 -76.3448 97 -76.3482 98 -76.3482 99 -76.3484 100 -76.3422
101 -76.3405 102 -76.3482
E-fermi : -0.0878 XC(G=0): -4.8081 alpha+bet : -5.1078
Fermi energy: -0.0877596096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5490 2.00000
2 -74.5413 2.00000
3 -74.5398 2.00000
4 -74.5396 2.00000
5 -74.5364 2.00000
6 -74.5338 2.00000
7 -74.5336 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.35969
E6 (eV) : -16.6498
E8 (eV) : -12.7099
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 489989.01396490057.63429************ -0.00480 6.81709 0.02047
Hartree509596.21753509666.86604************ -0.00166 4.25806 -0.09905
E(xc) -4070.45801 -4069.68159 -4079.75187 -0.00001 0.02790 -0.00155
Local ************************************ 0.00636 -10.93144 0.02619
n-local 5146.98608 5126.80550 5210.94243 -0.00014 -0.46032 0.06106
augment 2635.11774 2651.96126 2611.10265 -0.00012 0.26395 -0.01541
Kinetic 12342.77919 12430.17070 12495.25785 0.00014 0.21040 0.08479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.06718 -29.85872 -20.32482 -0.00000 0.00304 0.00001
-------------------------------------------------------------------------------------
Total -33.42793 14.37896 -4.36792 -0.00023 0.18868 0.07651
in kB -11.92542 5.12970 -1.55826 -0.00008 0.06731 0.02730
external pressure = -2.78 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.534E+01 0.380E+00 -.800E+00 -.375E-12 0.330E-13 0.132E-10 0.534E+01 -.379E+00 0.803E+00 -.191E-04 0.186E-05 0.552E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71707 1.52788 10.33908 0.019368 0.000735 0.040732
1.88014 0.00490 10.35626 -0.014368 -0.004727 -0.000515
4.72012 1.52581 13.49492 -0.005879 -0.002457 0.056269
1.89913 0.00874 13.50350 0.000099 0.002995 0.036010
10.38182 1.52829 10.36648 0.016121 -0.003645 0.019891
7.56244 0.00445 10.35281 -0.011836 0.002990 0.002048
10.38819 1.52718 13.52107 -0.006193 0.002957 0.036225
7.54017 0.00914 13.49996 0.003368 0.000329 0.045015
4.71961 4.57271 10.34025 0.006133 -0.007330 0.019951
1.88319 3.05050 10.35709 -0.030124 0.002349 -0.016469
4.71901 4.57771 13.49150 -0.000422 0.004006 0.049173
1.90032 3.04879 13.50050 -0.000085 -0.001427 0.028805
10.38368 4.57164 10.36708 0.004174 0.008587 0.016875
7.56298 3.05067 10.35277 -0.021272 0.000072 -0.003050
10.38779 4.57434 13.51986 -0.002924 -0.007298 0.040145
7.53845 3.04856 13.49685 0.005830 -0.000189 0.040807
4.72506 7.61752 10.34110 -0.031209 -0.006303 -0.016402
1.87562 6.09560 10.35476 0.007409 0.003304 0.024054
4.71751 7.62059 13.48054 0.001925 0.000517 0.029519
1.89823 6.09212 13.50686 -0.002542 -0.002928 0.046793
10.38744 7.61716 10.36847 -0.020393 0.003125 0.003078
7.56131 6.09620 10.35282 0.003183 -0.008977 0.010518
10.38728 7.61846 13.51624 0.003316 -0.002687 0.050706
7.54251 6.09192 13.50388 -0.001601 -0.000368 0.049076
4.72292 10.66269 10.34085 -0.013812 0.012954 -0.004185
1.87196 9.13997 10.35337 0.020714 -0.000964 0.039510
4.71789 10.65668 13.48500 0.002876 -0.001931 0.038321
1.89797 9.14130 13.50887 -0.006656 0.001297 0.054001
10.38597 10.66374 10.36782 -0.010459 -0.008125 0.009771
7.56041 9.13965 10.35271 0.013935 0.005829 0.016759
10.38745 10.66085 13.51774 0.001029 0.006975 0.045541
7.54424 9.14134 13.50671 -0.005504 0.000175 0.049968
0.92132 1.52785 11.93554 0.008568 0.004928 0.007863
3.75568 0.00563 11.91908 0.005352 -0.009390 -0.026218
6.58389 1.52749 11.91927 0.004442 0.001763 -0.037247
9.41986 0.00556 11.94387 0.004519 -0.000239 -0.010964
0.92161 4.57257 11.93773 0.004949 -0.009148 -0.009833
3.75732 3.05018 11.92090 0.006900 0.002363 -0.021043
6.58543 4.57336 11.92118 0.002681 -0.000592 -0.031372
9.41983 3.05019 11.94437 0.002711 0.000617 -0.001700
0.92209 7.61752 11.94206 0.001468 -0.001518 -0.043884
3.75343 6.09468 11.91587 0.003815 0.019051 -0.022994
6.58890 7.61789 11.92362 0.001539 0.001656 0.005676
9.41976 6.09500 11.94310 0.008677 -0.001143 -0.023612
0.92190 10.66286 11.94040 0.001684 0.005682 -0.030041
3.75158 9.14047 11.91231 0.004427 -0.012248 -0.012430
6.58756 10.66206 11.92293 0.001647 -0.002850 -0.013834
9.41967 9.14022 11.94230 0.012166 0.000757 -0.030013
2.84168 1.24017 18.18774 0.006607 0.005409 -0.046056
0.95028 3.27420 20.72880 -0.007193 0.001830 -0.020711
6.61357 1.24041 18.18778 -0.006519 0.004452 -0.046259
4.72746 3.27693 20.72979 -0.000793 -0.000262 -0.018043
10.39333 1.24116 18.18673 0.000033 0.005950 -0.053174
8.50455 3.27442 20.72926 0.008097 0.001437 -0.021567
2.83768 5.30186 18.18890 0.000653 0.004629 -0.045018
0.94687 7.33418 20.72905 0.003948 0.000598 -0.018214
6.61717 5.30157 18.18903 -0.000783 0.006325 -0.044051
4.72732 7.33702 20.72895 0.001095 0.000851 -0.024446
10.39375 5.29713 18.18469 0.000183 0.005009 -0.056520
8.50812 7.33438 20.72878 -0.004914 0.000097 -0.017345
2.83320 9.35962 18.18889 -0.006024 0.005455 -0.041220
0.94876 11.39677 20.72870 -0.001597 0.000076 -0.019733
6.62125 9.35978 18.18916 0.005635 0.004608 -0.039521
4.72740 11.39125 20.72899 0.000249 0.002175 -0.021642
10.39417 9.36103 18.18282 0.000550 0.006939 -0.064191
8.50618 11.39641 20.72875 0.001450 0.000915 -0.019742
0.93244 3.30026 16.82576 -0.003130 -0.009238 -0.009112
2.83846 1.24828 22.10434 -0.001938 0.001535 0.004149
4.72694 3.27353 16.82004 0.000056 -0.006578 -0.013543
6.61641 1.24823 22.10427 0.002086 0.001742 0.004297
8.52266 3.29867 16.82501 0.003020 -0.009246 -0.009616
10.39375 1.24847 22.10919 -0.000091 0.001155 -0.001463
0.95035 7.36128 16.81263 -0.000447 -0.009835 -0.014194
2.84059 5.30842 22.10515 -0.001935 0.001367 0.003827
4.72712 7.33011 16.84695 0.000308 -0.007285 -0.003688
6.61446 5.30856 22.10517 0.001989 0.000970 0.003578
8.50522 7.35998 16.81178 -0.000094 -0.010219 -0.014684
10.39358 5.30793 22.10803 -0.000011 0.002156 -0.000342
0.94159 11.39130 16.81978 -0.000598 -0.007799 -0.013204
2.84290 9.36821 22.10570 -0.002011 0.001711 0.003450
4.72701 11.44375 16.83045 0.000163 -0.009140 -0.005756
6.61229 9.36809 22.10576 0.001963 0.001921 0.002819
8.51382 11.39430 16.81890 0.000308 -0.007538 -0.013653
10.39346 9.36938 22.10639 0.000101 0.001234 0.000842
2.83803 3.27778 19.41827 -0.001204 0.001650 0.016725
0.94687 1.24704 19.49750 0.000820 -0.001571 -0.005527
6.61696 3.27763 19.41818 0.001269 0.003124 0.017361
4.72739 1.24896 19.49704 -0.000842 -0.000714 -0.013227
10.39359 3.27931 19.41766 -0.000136 0.000724 0.034706
8.50806 1.24714 19.49779 -0.000022 -0.001506 -0.005455
2.83644 7.33751 19.41769 -0.001891 0.002430 0.023157
0.94964 5.30880 19.49771 0.001995 -0.001174 -0.005614
6.61847 7.33735 19.41738 0.001926 0.003962 0.022120
4.72747 5.30486 19.49777 0.000245 -0.001295 -0.012127
10.39377 7.33972 19.41858 -0.000083 -0.000023 0.024543
8.50519 5.30861 19.49766 -0.002096 -0.001303 -0.005880
2.83774 11.39891 19.41720 -0.002326 0.002857 0.020680
0.95290 9.36682 19.49742 0.005161 -0.000966 -0.005841
6.61721 11.39922 19.41697 0.002365 -0.000054 0.020562
4.72751 9.36842 19.49765 0.001333 -0.002151 -0.012392
10.39370 11.39609 19.41827 -0.000115 0.004052 0.029195
8.50196 9.36693 19.49698 -0.006560 -0.000978 -0.006531
-----------------------------------------------------------------------------------
total drift: -0.001477 0.000322 0.003561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3577228570 eV
energy without entropy= -665.3577228570 energy(sigma->0) = -665.35772286
d Force = 0.3175122E-02[ 0.194E-02, 0.441E-02] d Energy = 0.3177904E-02-0.278E-05
d Force =-0.5053186E+03[-0.506E+03,-0.505E+03] d Ewald =-0.5053186E+03-0.189E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 24 -------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.1425633E+00 (-0.1911551E+01)
number of electron 920.0000004 magnetization
augmentation part 141.1835008 magnetization
free energy = -0.635855471788E+03 energy without entropy= -0.635855471788E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6617
total energy-change (2. order) :-0.9124535E-01 (-0.1064793E+00)
number of electron 920.0000004 magnetization
augmentation part 141.2212354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
1.0705
free energy = -0.635946717141E+03 energy without entropy= -0.635946717141E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7886
total energy-change (2. order) :-0.2722043E-01 (-0.2759265E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2088753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
0.8577 0.4784
free energy = -0.635973937572E+03 energy without entropy= -0.635973937572E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7372
total energy-change (2. order) :-0.6345138E-03 (-0.2313581E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2062144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
0.6844 0.9071 0.9071
free energy = -0.635974572086E+03 energy without entropy= -0.635974572086E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6796
total energy-change (2. order) : 0.1628758E-02 (-0.4830377E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2064831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
1.4915 1.4915 0.9225 0.5976
free energy = -0.635972943328E+03 energy without entropy= -0.635972943328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6114
total energy-change (2. order) : 0.2967567E-03 (-0.5009615E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2073607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
1.1920 1.1920 1.6062 1.2683 0.6331
free energy = -0.635972646571E+03 energy without entropy= -0.635972646571E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7994
total energy-change (2. order) :-0.2764412E-03 (-0.1813589E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2060335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
2.1842 1.4683 1.4683 1.0987 0.8495 0.6101
free energy = -0.635972923012E+03 energy without entropy= -0.635972923012E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5909
total energy-change (2. order) : 0.2353049E-03 (-0.7799459E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2062964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.5253 1.5260 1.5260 1.0113 1.0113 0.6219 0.6736
free energy = -0.635972687707E+03 energy without entropy= -0.635972687707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7298
total energy-change (2. order) :-0.3245012E-04 (-0.4266871E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2063033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
2.3818 1.4676 1.4676 1.0340 1.0340 0.8513 0.6253 0.5936
free energy = -0.635972720157E+03 energy without entropy= -0.635972720157E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6062
total energy-change (2. order) : 0.1560480E-04 (-0.5812219E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2063767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
2.3374 1.5229 1.5229 1.2806 1.2806 1.0383 0.8274 0.6309 0.5571
free energy = -0.635972704552E+03 energy without entropy= -0.635972704552E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7474
total energy-change (2. order) :-0.3913970E-05 (-0.3108148E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2063516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.7570 2.0829 1.4256 1.4256 1.0993 1.0993 0.8493 0.8493 0.6148 0.5634
free energy = -0.635972708466E+03 energy without entropy= -0.635972708466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6179
total energy-change (2. order) :-0.8583156E-06 (-0.8570220E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2063153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.8129 2.0362 1.4519 1.4519 1.0752 1.0752 1.0224 1.0224 0.8058 0.6261
0.5544
free energy = -0.635972709325E+03 energy without entropy= -0.635972709325E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7398
total energy-change (2. order) :-0.5109032E-06 (-0.1334027E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2063739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
2.8631 2.0678 1.4237 1.4237 1.3418 1.3418 1.0324 1.0324 0.7704 0.7704
0.6112 0.5586
free energy = -0.635972709836E+03 energy without entropy= -0.635972709836E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6906
total energy-change (2. order) :-0.7287745E-06 (-0.3667833E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2063890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
3.0512 2.3145 1.4417 1.4417 1.3436 1.3436 0.9638 0.9638 0.8772 0.8772
0.5559 0.6510 0.6510
free energy = -0.635972710564E+03 energy without entropy= -0.635972710564E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5579
total energy-change (2. order) :-0.6390619E-06 (-0.1436518E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2063939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
3.0691 2.3744 1.4529 1.4529 1.2859 1.2859 1.2568 1.2568 0.9883 0.9883
0.8006 0.6424 0.5581 0.5882
free energy = -0.635972711203E+03 energy without entropy= -0.635972711203E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3899
total energy-change (2. order) :-0.5180482E-06 (-0.2609934E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2063937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
2.8163 2.8163 2.2997 1.4357 1.4357 1.3657 1.3657 1.0147 1.0147 1.0161
0.8082 0.8082 0.6124 0.5558 0.5856
free energy = -0.635972711721E+03 energy without entropy= -0.635972711721E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4406
total energy-change (2. order) :-0.5978363E-06 (-0.4315551E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2063964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.9543 2.9543 2.3419 1.4380 1.4380 1.3573 1.3573 1.0322 1.0322 0.9819
0.7937 0.7937 0.7185 0.6433 0.5558 0.5800
free energy = -0.635972712319E+03 energy without entropy= -0.635972712319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3574
total energy-change (2. order) :-0.2289453E-06 (-0.1788853E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2063964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
3.1118 3.1118 2.4073 1.4403 1.4403 1.6923 1.3537 1.3537 1.1621 0.9393
0.9393 1.0048 0.8251 0.6485 0.6128 0.5555 0.5795
free energy = -0.635972712548E+03 energy without entropy= -0.635972712548E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.3368332E-06 (-0.2456791E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2063989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
4.5120 2.9363 2.7126 2.1434 1.4405 1.4405 1.3523 1.3523 0.9605 0.9605
0.9769 0.8856 0.8856 0.8820 0.6647 0.6185 0.5551 0.5715
free energy = -0.635972712885E+03 energy without entropy= -0.635972712885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 35
--------------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.1002627E-06 (-0.9417172E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2063968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
5.4401 2.6522 2.4633 2.4633 1.4396 1.4396 1.3682 1.3682 1.1699 1.1699
1.0466 0.9650 0.9650 0.8002 0.8002 0.6231 0.6231 0.5558 0.5712
free energy = -0.635972712985E+03 energy without entropy= -0.635972712985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.2868182E-07 (-0.5892667E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2063977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
6.6382 2.6667 2.6667 2.4992 1.4415 1.4415 1.8060 1.3402 1.3402 1.1684
1.0669 0.9900 0.9900 0.8009 0.8009 0.6704 0.6704 0.6091 0.5553 0.5728
free energy = -0.635972713014E+03 energy without entropy= -0.635972713014E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1685112E-07 (-0.5779734E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2063974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
6.9984 2.8970 2.8970 2.1438 2.1438 1.4424 1.4424 1.3600 1.3600 1.0953
1.0953 1.1071 0.9046 0.9046 0.9584 0.8258 0.6781 0.6226 0.6226 0.5555
0.5703
free energy = -0.635972713031E+03 energy without entropy= -0.635972713031E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.5034963E-08 (-0.4304612E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2063974 magnetization
free energy = -0.635972713036E+03 energy without entropy= -0.635972713036E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0191 2 -92.0290 3 -92.0368 4 -92.0284 5 -92.0361
6 -92.0259 7 -92.0455 8 -92.0299 9 -92.0198 10 -92.0297
11 -92.0322 12 -92.0215 13 -92.0349 14 -92.0247 15 -92.0408
16 -92.0244 17 -92.0187 18 -92.0277 19 -92.0167 20 -92.0369
21 -92.0335 22 -92.0275 23 -92.0303 24 -92.0365 25 -92.0193
26 -92.0268 27 -92.0235 28 -92.0432 29 -92.0338 30 -92.0289
31 -92.0337 32 -92.0418 33 -72.5870 34 -72.5758 35 -72.5767
36 -72.5904 37 -72.5870 38 -72.5747 39 -72.5781 40 -72.5916
41 -72.5861 42 -72.5763 43 -72.5793 44 -72.5892 45 -72.5867
46 -72.5749 47 -72.5794 48 -72.5881 49-112.3074 50-112.3170
51-112.3067 52-112.3103 53-112.3038 54-112.3179 55-112.3091
56-112.3130 57-112.3102 58-112.3197 59-112.2964 60-112.3128
61-112.3134 62-112.3153 63-112.3161 64-112.3151 65-112.2871
66-112.3155 67 -95.8862 68 -95.8614 69 -95.8888 70 -95.8613
71 -95.8867 72 -95.8531 73 -95.8744 74 -95.8601 75 -95.9108
76 -95.8599 77 -95.8753 78 -95.8545 79 -95.8793 80 -95.8594
81 -95.9006 82 -95.8591 83 -95.8799 84 -95.8593 85 -76.3405
86 -76.3415 87 -76.3421 88 -76.3412 89 -76.3382 90 -76.3415
91 -76.3430 92 -76.3415 93 -76.3422 94 -76.3399 95 -76.3346
96 -76.3416 97 -76.3421 98 -76.3438 99 -76.3423 100 -76.3359
101 -76.3359 102 -76.3443
E-fermi : -0.0832 XC(G=0): -4.8062 alpha+bet : -5.1078
Fermi energy: -0.0832323945
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5476 2.00000
2 -74.5399 2.00000
3 -74.5385 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.38395
E6 (eV) : -16.6641
E8 (eV) : -12.7199
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 491010.77673491071.76321************ -0.00182 7.10712 0.96765
Hartree510613.98207510682.50149************ -0.00058 3.90722 0.16017
E(xc) -4070.51923 -4069.75074 -4079.81170 -0.00001 0.01494 -0.00208
Local ************************************ 0.00255 -10.96463 -1.19396
n-local 5147.25399 5126.81032 5211.12071 -0.00009 0.07413 0.15378
augment 2635.12623 2651.97573 2611.06806 -0.00020 0.05495 -0.02584
Kinetic 12342.65878 12430.46962 12496.12915 0.00003 -0.13145 0.15589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.09241 -29.88131 -20.37167 -0.00000 0.00073 -0.00005
-------------------------------------------------------------------------------------
Total -33.16954 14.45840 -3.80920 -0.00012 0.06299 0.21555
in kB -11.83324 5.15804 -1.35893 -0.00004 0.02247 0.07690
external pressure = -2.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.287E+00 0.216E+00 -.220E+04 -.289E+00 -.221E+00 0.220E+04 -.127E-02 0.412E-02 -.166E+01 -.162E-05 0.194E-05 -.268E-04
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0.916E+00 0.599E+00 -.220E+04 -.928E+00 -.609E+00 0.220E+04 0.775E-02 0.948E-02 -.167E+01 -.615E-06 0.241E-05 -.263E-04
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0.514E+00 0.128E+00 -.923E+03 -.697E+00 -.157E+00 0.927E+03 0.190E+00 0.230E-01 -.346E+01 -.172E-06 0.181E-05 -.281E-04
0.304E+00 0.585E+00 -.838E+03 -.339E+00 -.700E+00 0.835E+03 0.377E-01 0.120E+00 0.341E+01 -.316E-07 -.318E-05 -.294E-04
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0.696E-01 -.489E+00 -.839E+03 -.709E-01 0.482E+00 0.836E+03 0.645E-03 0.246E-01 0.352E+01 0.275E-06 -.572E-05 -.288E-04
-.417E+00 0.193E+00 -.922E+03 0.619E+00 -.227E+00 0.926E+03 -.212E+00 0.279E-01 -.344E+01 0.674E-06 0.202E-05 -.278E-04
-----------------------------------------------------------------------------------------------
-.509E+01 0.305E+00 -.229E+01 0.366E-12 0.209E-12 -.149E-10 0.509E+01 -.304E+00 0.229E+01 -.282E-04 0.386E-04 0.333E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71381 1.52771 10.34296 0.046180 0.001040 0.122419
1.88322 0.00435 10.36379 -0.047725 -0.009217 0.015005
4.72230 1.52591 13.49922 -0.029111 -0.004259 0.139566
1.89847 0.00912 13.51019 -0.008506 0.009489 0.060700
10.37945 1.52928 10.37034 0.034065 -0.015594 0.054942
7.56280 0.00346 10.36020 -0.039008 0.013833 0.017830
10.39048 1.52716 13.52522 -0.038010 0.005739 0.065446
7.54009 0.00871 13.50571 0.010162 0.006467 0.093193
4.71850 4.57352 10.34637 0.009770 -0.018224 0.074557
1.88905 3.05071 10.36616 -0.094214 0.004914 -0.029456
4.71994 4.57737 13.49732 -0.010352 0.008539 0.113513
1.89891 3.04863 13.50783 -0.000595 -0.004492 0.033841
10.38307 4.56924 10.37179 0.002883 0.036824 0.049383
7.56389 3.05099 10.36086 -0.062538 -0.001740 0.005747
10.38886 4.57444 13.52445 -0.023933 -0.014594 0.073051
7.53753 3.04872 13.50323 0.020474 -0.003906 0.079192
4.72890 7.61797 10.35091 -0.094518 -0.016924 -0.013646
1.87475 6.09618 10.35989 0.013897 0.005181 0.080031
4.71647 7.62090 13.48843 0.013523 0.003213 0.043634
1.89922 6.09190 13.51202 -0.026457 -0.009610 0.100069
10.39051 7.61617 10.37534 -0.063190 0.013410 0.018662
7.56052 6.09762 10.35895 -0.001428 -0.031913 0.038736
10.38593 7.61861 13.52151 0.004149 -0.005373 0.094365
7.54369 6.09252 13.50845 -0.008361 -0.003458 0.109267
4.72473 10.66155 10.34930 -0.046169 0.034513 0.016868
1.86813 9.13968 10.35685 0.050513 -0.000816 0.118071
4.71745 10.65657 13.49196 0.007068 -0.006935 0.075158
1.90034 9.14129 13.51284 -0.043538 0.004526 0.126070
10.38759 10.66614 10.37375 -0.036075 -0.034785 0.033659
7.55873 9.13889 10.35786 0.024994 0.019629 0.054019
10.38706 10.66061 13.52274 -0.006720 0.014122 0.083550
7.54652 9.14098 13.51071 -0.022912 0.000844 0.115122
0.92070 1.52777 11.94138 0.031916 0.010442 -0.019738
3.75503 0.00597 11.92930 0.033432 -0.025283 -0.133938
6.58317 1.52729 11.92862 0.008338 0.003191 -0.166358
9.41866 0.00595 11.95050 0.037301 0.000630 -0.044554
0.92086 4.57268 11.94483 0.031278 -0.018836 -0.065007
3.75672 3.05003 11.93073 0.044832 0.008042 -0.107035
6.58486 4.57370 11.93081 0.009358 0.000702 -0.149178
9.41822 3.04998 11.95067 0.040444 0.001416 -0.008086
0.92064 7.61748 11.95149 0.043625 -0.003319 -0.147539
3.75266 6.09409 11.92595 0.021275 0.045253 -0.137457
6.58853 7.61805 11.93158 0.019280 0.003453 -0.024087
9.41900 6.09469 11.95006 0.036489 -0.004970 -0.094965
0.92081 10.66286 11.94898 0.035146 0.011732 -0.114550
3.75037 9.14084 11.92117 0.020733 -0.028826 -0.110223
6.58719 10.66173 11.93203 0.014646 -0.007225 -0.091076
9.41915 9.14033 11.94920 0.037670 0.002977 -0.121392
2.84038 1.24458 18.18102 0.019730 0.001765 -0.054469
0.95191 3.27495 20.72299 -0.021381 0.002367 -0.049603
6.61494 1.24495 18.18105 -0.019383 -0.000633 -0.055360
4.72755 3.27761 20.72385 -0.002197 -0.002392 -0.048457
10.39334 1.24643 18.18122 -0.000211 0.002343 -0.073402
8.50283 3.27524 20.72362 0.023801 0.001533 -0.051885
2.83765 5.30652 18.18139 0.003542 0.001335 -0.049556
0.94780 7.33515 20.72335 0.008666 -0.000964 -0.045617
6.61721 5.30599 18.18147 -0.003771 0.005407 -0.047295
4.72717 7.33748 20.72302 0.002762 0.000015 -0.060635
10.39380 5.30214 18.18104 0.000197 -0.002084 -0.087192
8.50741 7.33546 20.72296 -0.011293 -0.002237 -0.044215
2.83459 9.36446 18.18012 -0.013608 0.000622 -0.038382
0.94987 11.39730 20.72291 -0.005746 -0.001400 -0.047941
6.61985 9.36472 18.18040 0.012505 -0.001173 -0.034285
4.72735 11.39259 20.72309 0.000585 0.002415 -0.055993
10.39431 9.36552 18.18148 0.001102 0.005498 -0.111107
8.50515 11.39678 20.72293 0.005352 0.000569 -0.048173
0.93678 3.29198 16.82331 -0.012461 -0.004553 -0.016704
2.83808 1.25054 22.09826 -0.003313 -0.001094 0.004557
4.72655 3.26838 16.81858 0.000753 -0.004146 -0.027699
6.61675 1.25045 22.09809 0.003773 -0.000581 0.005078
8.51863 3.29021 16.82267 0.011520 -0.004274 -0.018870
10.39380 1.25057 22.10439 -0.000368 -0.001469 -0.009256
0.95036 7.35322 16.81238 0.001736 -0.005388 -0.030085
2.84026 5.31032 22.09917 -0.003354 -0.000542 0.003884
4.72714 7.32388 16.84111 0.000642 -0.003969 -0.003490
6.61483 5.31054 22.09921 0.003435 -0.001536 0.003457
8.50493 7.35158 16.81210 -0.002274 -0.005403 -0.031190
10.39357 5.31037 22.10305 -0.000058 0.000027 -0.006998
0.94406 11.38498 16.81759 -0.003559 -0.004412 -0.024483
2.84293 9.37042 22.09987 -0.004027 -0.000519 0.003067
4.72680 11.43386 16.82814 0.000705 -0.002415 -0.013821
6.61237 9.37028 22.10002 0.003806 -0.000018 0.001735
8.51141 11.38846 16.81705 0.002822 -0.004799 -0.025871
10.39341 9.37159 22.10084 0.000251 -0.001453 -0.003835
2.83845 3.27685 19.41090 -0.005208 0.008739 0.041388
0.94705 1.24787 19.48930 0.001586 -0.006562 0.024810
6.61655 3.27647 19.41071 0.005216 0.012090 0.042700
4.72741 1.24983 19.49003 -0.001783 -0.005874 0.005547
10.39363 3.27805 19.40815 -0.000327 0.006733 0.079847
8.50787 1.24804 19.48944 0.000180 -0.006586 0.025839
2.83678 7.33636 19.40903 0.000829 0.011478 0.053672
0.94967 5.30977 19.48962 0.004282 -0.006127 0.026366
6.61804 7.33605 19.40892 -0.000417 0.014668 0.051036
4.72743 5.30570 19.49064 0.000706 -0.005043 0.005170
10.39392 7.33892 19.41141 -0.000709 0.003741 0.060534
8.50521 5.30942 19.48954 -0.004605 -0.005987 0.026028
2.83796 11.39757 19.40900 -0.003167 0.011312 0.049352
0.95387 9.36765 19.48937 0.007437 -0.005377 0.027239
6.61694 11.39826 19.40878 0.003368 0.004898 0.049197
4.72738 9.36960 19.49010 0.003241 -0.009820 0.003386
10.39382 11.39468 19.41000 -0.000575 0.017039 0.069100
8.50118 9.36786 19.48899 -0.010815 -0.005589 0.025501
-----------------------------------------------------------------------------------
total drift: -0.001481 0.000340 0.003809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3566606250 eV
energy without entropy= -665.3566606250 energy(sigma->0) = -665.35666062
d Force =-0.1088503E-02[-0.606E-02, 0.388E-02] d Energy =-0.1062232E-02-0.263E-04
d Force =-0.1011890E+04[-0.101E+04,-0.101E+04] d Ewald =-0.1011890E+04-0.193E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 25 -------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5656
total energy-change (2. order) : 0.2700595E-01 (-0.7100265E+00)
number of electron 920.0000005 magnetization
augmentation part 141.1972725 magnetization
free energy = -0.635945707083E+03 energy without entropy= -0.635945707083E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.3389305E-01 (-0.3957085E-01)
number of electron 920.0000005 magnetization
augmentation part 141.2125543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
1.0641
free energy = -0.635979600133E+03 energy without entropy= -0.635979600133E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7933
total energy-change (2. order) :-0.1021238E-01 (-0.1036233E-01)
number of electron 920.0000005 magnetization
augmentation part 141.2089512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
0.8478 0.4868
free energy = -0.635989812516E+03 energy without entropy= -0.635989812516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7326
total energy-change (2. order) :-0.2198350E-03 (-0.8648510E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2075621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
0.6781 0.9104 0.9104
free energy = -0.635990032351E+03 energy without entropy= -0.635990032351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6793
total energy-change (2. order) : 0.6097711E-03 (-0.1812904E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2075555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
1.4982 1.4982 0.9182 0.6014
free energy = -0.635989422580E+03 energy without entropy= -0.635989422580E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) : 0.1047757E-03 (-0.1899191E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2068232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.7221 1.1974 1.1974 1.2098 0.6322
free energy = -0.635989317804E+03 energy without entropy= -0.635989317804E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7935
total energy-change (2. order) :-0.1008067E-03 (-0.6632891E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2065824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.1947 1.4930 1.4930 1.0847 0.8786 0.6135
free energy = -0.635989418611E+03 energy without entropy= -0.635989418611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5948
total energy-change (2. order) : 0.8149631E-04 (-0.3272412E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2064236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.5269 1.5264 1.5264 1.0122 1.0122 0.6211 0.6789
free energy = -0.635989337114E+03 energy without entropy= -0.635989337114E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) :-0.1274889E-04 (-0.1353985E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2065390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.3808 1.4694 1.4694 1.0693 1.0693 0.8769 0.6159 0.5715
free energy = -0.635989349863E+03 energy without entropy= -0.635989349863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5984
total energy-change (2. order) : 0.6131202E-05 (-0.2266047E-05)
number of electron 920.0000005 magnetization
augmentation part 141.2065978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.2931 1.5157 1.5157 1.3537 1.3537 1.0498 0.8634 0.6286 0.5476
free energy = -0.635989343732E+03 energy without entropy= -0.635989343732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7981
total energy-change (2. order) :-0.1474036E-05 (-0.9225920E-06)
number of electron 920.0000005 magnetization
augmentation part 141.2065315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.7457 2.1512 1.4345 1.4345 1.0859 1.0859 0.8557 0.8557 0.6147 0.5563
free energy = -0.635989345206E+03 energy without entropy= -0.635989345206E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5951
total energy-change (2. order) :-0.4851900E-06 (-0.2343089E-06)
number of electron 920.0000005 magnetization
augmentation part 141.2065437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.8085 2.0789 1.4533 1.4533 1.0860 1.0860 1.0115 1.0115 0.8021 0.6261
0.5490
free energy = -0.635989345691E+03 energy without entropy= -0.635989345691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 13) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 50
--------------------------------------------
eigenvalue-minimisations : 7089
total energy-change (2. order) :-0.1924054E-06 (-0.4953458E-07)
number of electron 920.0000005 magnetization
augmentation part 141.2065693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
2.8898 2.1646 1.4441 1.4441 1.3171 1.3171 1.0005 1.0005 0.7801 0.7801
0.6104 0.5523
free energy = -0.635989345884E+03 energy without entropy= -0.635989345884E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5338
total energy-change (2. order) :-0.2662418E-06 (-0.8640248E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2065639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
3.0827 2.3342 1.4512 1.4512 1.3573 1.3573 0.9145 0.9145 0.9250 0.9250
0.5505 0.6491 0.6491
free energy = -0.635989346150E+03 energy without entropy= -0.635989346150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.2027664E-06 (-0.2718284E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2065707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.9765 2.3827 1.4531 1.4531 1.2997 1.2997 1.2808 1.2808 1.0341 1.0341
0.7878 0.6389 0.5513 0.5959
free energy = -0.635989346353E+03 energy without entropy= -0.635989346353E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.1722074E-06 (-0.8606696E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2065695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
3.0461 2.6740 2.2925 1.4440 1.4440 1.3469 1.3469 1.0388 1.0388 0.9941
0.8059 0.8059 0.5509 0.6041 0.6041
free energy = -0.635989346525E+03 energy without entropy= -0.635989346525E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3889
total energy-change (2. order) :-0.1752487E-06 (-0.1854542E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2065727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
3.0037 2.8371 2.4000 1.4458 1.4458 1.3514 1.3514 1.0520 1.0520 0.9902
0.8531 0.8531 0.7326 0.6302 0.5499 0.5890
free energy = -0.635989346700E+03 energy without entropy= -0.635989346700E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 22
--------------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.6286427E-07 (-0.8563081E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2065695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
3.1735 3.1735 2.5084 2.0365 1.4466 1.4466 1.3497 1.3497 1.1034 0.9591
0.9591 0.9320 0.8593 0.5501 0.6549 0.6121 0.5920
free energy = -0.635989346763E+03 energy without entropy= -0.635989346763E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 42
--------------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.8447387E-07 (-0.1229259E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2065723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
4.8699 2.8147 2.7444 2.1644 1.4477 1.4477 1.3421 1.3421 0.9631 0.9631
0.9842 0.9419 0.9419 0.8376 0.6531 0.6151 0.5501 0.5822
free energy = -0.635989346847E+03 energy without entropy= -0.635989346847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.1584704E-07 (-0.6015136E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2065717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
5.3309 2.6552 2.6552 2.2481 1.4478 1.4478 1.3964 1.3964 1.0999 1.0999
1.0264 1.0264 0.9385 0.7804 0.7804 0.5503 0.6244 0.6244 0.5860
free energy = -0.635989346863E+03 energy without entropy= -0.635989346863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2407
total energy-change (2. order) :-0.7566996E-08 (-0.5566980E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2065717 magnetization
free energy = -0.635989346871E+03 energy without entropy= -0.635989346871E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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E-fermi : -0.0871 XC(G=0): -4.8077 alpha+bet : -5.1078
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551 3.5345 0.00000
552 3.5702 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.281 47.411 -0.000 0.045 -0.001 -0.000 0.061 -0.001
47.411 54.454 -0.000 0.051 -0.001 -0.000 0.070 -0.001
-0.000 -0.000 8.542 0.000 -0.000 11.574 0.000 -0.000
0.045 0.051 0.000 8.540 -0.001 0.000 11.572 -0.001
-0.001 -0.001 -0.000 -0.001 8.542 -0.000 -0.001 11.574
-0.000 -0.000 11.574 0.000 -0.000 15.702 0.000 -0.000
0.061 0.070 0.000 11.572 -0.001 0.000 15.699 -0.001
-0.001 -0.001 -0.000 -0.001 11.574 -0.000 -0.001 15.701
total augmentation occupancy for first ion, spin component: 1
13.076 -8.838 -0.002 4.568 -0.233 0.000 -1.632 0.100
-8.838 6.917 0.002 -3.970 0.195 -0.000 1.278 -0.076
-0.002 0.002 3.594 -0.000 0.001 -1.050 0.000 -0.000
4.568 -3.970 -0.000 3.928 -0.076 0.000 -1.174 0.037
-0.233 0.195 0.001 -0.076 3.619 -0.000 0.038 -1.060
0.000 -0.000 -1.050 0.000 -0.000 0.368 -0.000 0.000
-1.632 1.278 0.000 -1.174 0.038 -0.000 0.421 -0.015
0.100 -0.076 -0.000 0.037 -1.060 0.000 -0.015 0.360
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.36915
E6 (eV) : -16.6554
E8 (eV) : -12.7138
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 490387.77830490453.51701************ -0.00390 6.93330 0.39238
Hartree509993.45613510063.33177************ -0.00132 4.12176 0.00331
E(xc) -4070.48135 -4069.70789 -4079.77465 -0.00001 0.02284 -0.00175
Local ************************************ 0.00520 -10.94782 -0.45347
n-local 5147.08882 5126.80410 5211.01002 -0.00014 -0.25182 0.09731
augment 2635.12062 2651.96762 2611.08907 -0.00015 0.18242 -0.01946
Kinetic 12342.72902 12430.28160 12495.59561 0.00012 0.07728 0.11259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.07701 -29.86750 -20.34310 -0.00000 0.00213 -0.00002
-------------------------------------------------------------------------------------
Total -33.33226 14.40505 -4.15274 -0.00020 0.14009 0.13089
in kB -11.89129 5.13901 -1.48149 -0.00007 0.04998 0.04669
external pressure = -2.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.500E-01 -.708E-01 -.918E+03 0.317E-01 -.113E-01 0.921E+03 0.204E-01 0.769E-01 -.319E+01 0.525E-06 -.802E-05 0.296E-04
0.529E-01 0.711E+00 -.839E+03 -.533E-01 -.860E+00 0.835E+03 0.921E-04 0.158E+00 0.351E+01 -.539E-07 0.885E-05 0.240E-04
-.825E+00 -.261E+00 -.922E+03 0.109E+01 0.243E+00 0.925E+03 -.274E+00 0.153E-01 -.348E+01 0.791E-06 -.440E-05 0.247E-04
-----------------------------------------------------------------------------------------------
-.524E+01 0.350E+00 -.138E+01 0.888E-15 -.547E-12 0.512E-11 0.524E+01 -.350E+00 0.139E+01 0.231E-05 -.115E-04 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71580 1.52782 10.34059 0.029888 0.000862 0.072744
1.88134 0.00468 10.35920 -0.027396 -0.006483 0.005570
4.72097 1.52585 13.49660 -0.014885 -0.003162 0.088670
1.89887 0.00889 13.50612 -0.003248 0.005526 0.045648
10.38090 1.52867 10.36799 0.023152 -0.008309 0.033607
7.56258 0.00407 10.35570 -0.022454 0.007239 0.008253
10.38909 1.52717 13.52269 -0.018578 0.004044 0.047609
7.54014 0.00897 13.50221 0.006004 0.002720 0.063795
4.71918 4.57303 10.34264 0.007547 -0.011604 0.041332
1.88548 3.05058 10.36063 -0.055074 0.003344 -0.021472
4.71937 4.57758 13.49377 -0.004277 0.005776 0.074231
1.89977 3.04873 13.50336 -0.000291 -0.002627 0.030804
10.38344 4.57070 10.36892 0.003653 0.019630 0.029606
7.56334 3.05079 10.35593 -0.037366 -0.000640 0.000448
10.38821 4.57438 13.52165 -0.011101 -0.010142 0.052966
7.53809 3.04862 13.49934 0.011528 -0.001639 0.055779
4.72656 7.61770 10.34493 -0.055870 -0.010460 -0.015222
1.87528 6.09583 10.35676 0.009959 0.004059 0.045970
4.71710 7.62071 13.48362 0.006445 0.001560 0.035061
1.89862 6.09203 13.50887 -0.011823 -0.005527 0.067543
10.38864 7.61678 10.37115 -0.037097 0.007161 0.009204
7.56100 6.09675 10.35521 0.001359 -0.017953 0.021576
10.38675 7.61852 13.51830 0.003656 -0.003731 0.067722
7.54297 6.09216 13.50566 -0.004235 -0.001578 0.072530
4.72362 10.66224 10.34415 -0.026456 0.021393 0.004093
1.87046 9.13986 10.35473 0.032421 -0.000919 0.070298
4.71772 10.65664 13.48772 0.004506 -0.003878 0.052715
1.89890 9.14130 13.51042 -0.020954 0.002553 0.082039
10.38660 10.66468 10.37014 -0.020484 -0.018567 0.019138
7.55976 9.13935 10.35472 0.018251 0.011229 0.031343
10.38730 10.66076 13.51969 -0.001979 0.009757 0.060354
7.54513 9.14120 13.50827 -0.012273 0.000441 0.075344
0.92107 1.52782 11.93782 0.017628 0.007070 -0.002888
3.75543 0.00577 11.92307 0.016364 -0.015576 -0.068283
6.58361 1.52741 11.92292 0.005806 0.002313 -0.087641
9.41939 0.00571 11.94646 0.017311 0.000111 -0.024086
0.92132 4.57262 11.94051 0.015208 -0.012910 -0.031356
3.75708 3.05012 11.92474 0.021705 0.004572 -0.054690
6.58521 4.57349 11.92494 0.005274 -0.000064 -0.077343
9.41920 3.05011 11.94683 0.017409 0.000928 -0.004217
0.92152 7.61750 11.94574 0.017939 -0.002223 -0.084369
3.75313 6.09445 11.91980 0.010566 0.029261 -0.067657
6.58876 7.61796 11.92673 0.008415 0.002358 -0.005978
9.41946 6.09488 11.94582 0.019532 -0.002656 -0.051462
0.92147 10.66286 11.94375 0.014758 0.008036 -0.063033
3.75111 9.14062 11.91577 0.010582 -0.018706 -0.050573
6.58741 10.66193 11.92648 0.006751 -0.004579 -0.043981
9.41947 9.14026 11.94500 0.022092 0.001634 -0.065678
2.84117 1.24189 18.18511 0.011716 0.004027 -0.049365
0.95091 3.27449 20.72653 -0.012757 0.002042 -0.032026
6.61411 1.24218 18.18515 -0.011529 0.002518 -0.049824
4.72749 3.27720 20.72747 -0.001341 -0.001088 -0.029922
10.39333 1.24322 18.18458 -0.000062 0.004615 -0.061051
8.50388 3.27474 20.72706 0.014257 0.001472 -0.033437
2.83767 5.30368 18.18597 0.001770 0.003372 -0.046804
0.94723 7.33456 20.72682 0.005798 -0.000006 -0.028926
6.61719 5.30329 18.18608 -0.001936 0.005984 -0.045313
4.72726 7.33720 20.72663 0.001746 0.000531 -0.038578
10.39377 5.29909 18.18326 0.000186 0.002293 -0.068458
8.50784 7.33480 20.72651 -0.007417 -0.000810 -0.027853
2.83374 9.36151 18.18546 -0.008975 0.003595 -0.040115
0.94919 11.39698 20.72644 -0.003244 -0.000497 -0.030758
6.62070 9.36171 18.18574 0.008318 0.002363 -0.037469
4.72738 11.39177 20.72669 0.000380 0.002277 -0.035062
10.39423 9.36278 18.18230 0.000767 0.006499 -0.082429
8.50578 11.39656 20.72648 0.002996 0.000785 -0.030856
0.93413 3.29703 16.82480 -0.006744 -0.007456 -0.012029
2.83831 1.24916 22.10197 -0.002474 0.000514 0.004289
4.72679 3.27152 16.81947 0.000327 -0.005673 -0.019043
6.61654 1.24910 22.10186 0.002746 0.000844 0.004577
8.52108 3.29537 16.82409 0.006314 -0.007352 -0.013171
10.39377 1.24929 22.10732 -0.000198 0.000134 -0.004532
0.95036 7.35813 16.81253 0.000418 -0.008177 -0.020334
2.84046 5.30916 22.10282 -0.002491 0.000630 0.003831
4.72713 7.32768 16.84467 0.000440 -0.006010 -0.003625
6.61460 5.30933 22.10284 0.002557 -0.000003 0.003509
8.50511 7.35670 16.81191 -0.000958 -0.008414 -0.021058
10.39358 5.30888 22.10609 -0.000030 0.001326 -0.002965
0.94256 11.38883 16.81892 -0.001740 -0.006518 -0.017571
2.84292 9.36907 22.10342 -0.002797 0.000845 0.003282
4.72693 11.43989 16.82955 0.000366 -0.006586 -0.008850
6.61232 9.36895 22.10352 0.002680 0.001169 0.002376
8.51288 11.39202 16.81818 0.001280 -0.006507 -0.018388
10.39344 9.37024 22.10422 0.000160 0.000188 -0.001006
2.83819 3.27742 19.41539 -0.002762 0.004415 0.026321
0.94694 1.24737 19.49430 0.001122 -0.003500 0.006268
6.61680 3.27718 19.41527 0.002807 0.006617 0.027226
4.72739 1.24930 19.49430 -0.001211 -0.002717 -0.005932
10.39361 3.27882 19.41394 -0.000212 0.003006 0.052342
8.50799 1.24749 19.49453 0.000052 -0.003473 0.006725
2.83657 7.33706 19.41431 -0.000830 0.005966 0.035030
0.94965 5.30918 19.49455 0.002842 -0.003079 0.006832
6.61830 7.33684 19.41408 0.001012 0.008155 0.033379
4.72746 5.30519 19.49499 0.000423 -0.002754 -0.005388
10.39383 7.33941 19.41578 -0.000325 0.001381 0.038564
8.50520 5.30893 19.49449 -0.003030 -0.003098 0.006535
2.83783 11.39839 19.41400 -0.002664 0.006153 0.031866
0.95328 9.36714 19.49428 0.006038 -0.002664 0.007009
6.61711 11.39885 19.41377 0.002769 0.001864 0.031721
4.72746 9.36888 19.49470 0.002076 -0.005126 -0.006277
10.39375 11.39554 19.41504 -0.000300 0.009038 0.044735
8.50166 9.36730 19.49386 -0.008208 -0.002753 0.005933
-----------------------------------------------------------------------------------
total drift: -0.001477 0.000281 0.003640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3584937760 eV
energy without entropy= -665.3584937760 energy(sigma->0) = -665.35849378
d Force = 0.1840761E-02[-0.109E-04, 0.369E-02] d Energy = 0.1833151E-02 0.761E-05
d Force = 0.6169669E+03[ 0.617E+03, 0.617E+03] d Ewald = 0.6169669E+03 0.385E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 26 -------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5864
total energy-change (2. order) : 0.1831715E-02 (-0.1313785E-01)
number of electron 920.0000005 magnetization
augmentation part 141.2067286 magnetization
free energy = -0.635987515148E+03 energy without entropy= -0.635987515148E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6662
total energy-change (2. order) :-0.4529779E-03 (-0.5343791E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2065261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
1.1249
free energy = -0.635987968126E+03 energy without entropy= -0.635987968126E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8051
total energy-change (2. order) :-0.1672194E-03 (-0.1709419E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2064148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
0.6950 0.6950
free energy = -0.635988135346E+03 energy without entropy= -0.635988135346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7203
total energy-change (2. order) :-0.1138003E-05 (-0.1157874E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2063894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
0.9151 0.9151 0.5701
free energy = -0.635988136484E+03 energy without entropy= -0.635988136484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) : 0.7743758E-05 (-0.2600722E-05)
number of electron 920.0000005 magnetization
augmentation part 141.2064272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
1.5125 1.5125 0.9111 0.5818
free energy = -0.635988128740E+03 energy without entropy= -0.635988128740E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6101
total energy-change (2. order) : 0.1637891E-05 (-0.3221733E-05)
number of electron 920.0000005 magnetization
augmentation part 141.2064944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
1.9914 1.1835 1.1835 1.1887 0.5812
free energy = -0.635988127102E+03 energy without entropy= -0.635988127102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7674
total energy-change (2. order) :-0.1647873E-05 (-0.1192357E-05)
number of electron 920.0000005 magnetization
augmentation part 141.2064985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
2.4760 1.5519 1.5519 1.0012 1.0012 0.5766
free energy = -0.635988128750E+03 energy without entropy= -0.635988128750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6184
total energy-change (2. order) : 0.1541543E-05 (-0.9211326E-06)
number of electron 920.0000005 magnetization
augmentation part 141.2064986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
2.5538 1.4811 1.4811 1.0434 1.0434 0.5759 0.9031
free energy = -0.635988127208E+03 energy without entropy= -0.635988127208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6392
total energy-change (2. order) :-0.2597517E-07 (-0.5834549E-07)
number of electron 920.0000005 magnetization
augmentation part 141.2064935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.4762 1.5462 1.5462 1.2753 1.2753 0.5772 0.7997 0.9811
free energy = -0.635988127234E+03 energy without entropy= -0.635988127234E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6172
total energy-change (2. order) :-0.5432230E-07 (-0.1770754E-07)
number of electron 920.0000005 magnetization
augmentation part 141.2064929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.4803 1.4838 1.4838 1.6460 1.4548 1.0681 0.5750 0.8788 0.7464
free energy = -0.635988127289E+03 energy without entropy= -0.635988127289E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5114
total energy-change (2. order) :-0.1520675E-07 (-0.8311891E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2064950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
2.7639 2.4134 1.4811 1.4811 1.1633 1.1633 0.9824 0.8363 0.5755 0.5755
free energy = -0.635988127304E+03 energy without entropy= -0.635988127304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) :-0.1330045E-07 (-0.2645111E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2064948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.7646 1.5139 1.5139 1.9399 1.3987 1.3987 0.9596 0.9596 0.8481 0.5863
0.5643
free energy = -0.635988127317E+03 energy without entropy= -0.635988127317E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3238
total energy-change (2. order) :-0.2910383E-09 (-0.7070853E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2064948 magnetization
free energy = -0.635988127317E+03 energy without entropy= -0.635988127317E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0229 2 -92.0310 3 -92.0362 4 -92.0293 5 -92.0379
6 -92.0277 7 -92.0469 8 -92.0303 9 -92.0228 10 -92.0308
11 -92.0320 12 -92.0232 13 -92.0370 14 -92.0264 15 -92.0418
16 -92.0250 17 -92.0205 18 -92.0307 19 -92.0184 20 -92.0369
21 -92.0355 22 -92.0294 23 -92.0306 24 -92.0369 25 -92.0216
26 -92.0305 27 -92.0243 28 -92.0427 29 -92.0359 30 -92.0308
31 -92.0344 32 -92.0419 33 -72.5883 34 -72.5778 35 -72.5783
36 -72.5921 37 -72.5885 38 -72.5772 39 -72.5800 40 -72.5934
41 -72.5881 42 -72.5777 43 -72.5820 44 -72.5908 45 -72.5884
46 -72.5764 47 -72.5816 48 -72.5897 49-112.3136 50-112.3143
51-112.3131 52-112.3100 53-112.3099 54-112.3148 55-112.3152
56-112.3102 57-112.3160 58-112.3187 59-112.3038 60-112.3100
61-112.3183 62-112.3125 63-112.3204 64-112.3141 65-112.2968
66-112.3126 67 -95.8908 68 -95.8565 69 -95.8927 70 -95.8564
71 -95.8910 72 -95.8521 73 -95.8799 74 -95.8557 75 -95.9129
76 -95.8555 77 -95.8805 78 -95.8529 79 -95.8845 80 -95.8556
81 -95.9034 82 -95.8554 83 -95.8850 84 -95.8555 85 -76.3430
86 -76.3418 87 -76.3441 88 -76.3478 89 -76.3423 90 -76.3420
91 -76.3471 92 -76.3430 93 -76.3468 94 -76.3447 95 -76.3342
96 -76.3431 97 -76.3452 98 -76.3460 99 -76.3454 100 -76.3391
101 -76.3381 102 -76.3462
E-fermi : -0.0960 XC(G=0): -4.8074 alpha+bet : -5.1078
Fermi energy: -0.0959514861
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5493 2.00000
2 -74.5416 2.00000
3 -74.5402 2.00000
4 -74.5399 2.00000
5 -74.5364 2.00000
6 -74.5342 2.00000
7 -74.5340 2.00000
8 -74.5302 2.00000
9 -74.5289 2.00000
10 -74.5285 2.00000
11 -74.5275 2.00000
12 -74.5272 2.00000
13 -74.5227 2.00000
14 -74.5219 2.00000
15 -74.5193 2.00000
16 -74.5165 2.00000
17 -39.0044 2.00000
18 -38.9802 2.00000
19 -38.9800 2.00000
20 -38.9422 2.00000
21 -38.9420 2.00000
22 -38.9281 2.00000
23 -38.9277 2.00000
24 -38.8709 2.00000
25 -38.8709 2.00000
26 -38.8706 2.00000
27 -38.8705 2.00000
28 -38.8509 2.00000
29 -38.8505 2.00000
30 -38.8103 2.00000
31 -38.8099 2.00000
32 -38.8087 2.00000
33 -38.7806 2.00000
34 -38.7796 2.00000
35 -38.7775 2.00000
36 -38.7772 2.00000
37 -38.7729 2.00000
38 -38.7728 2.00000
39 -38.7578 2.00000
40 -38.7577 2.00000
41 -38.7565 2.00000
42 -38.7564 2.00000
43 -38.7552 2.00000
44 -38.7551 2.00000
45 -38.7509 2.00000
46 -38.7390 2.00000
47 -38.7361 2.00000
48 -38.7357 2.00000
49 -38.7353 2.00000
50 -38.7337 2.00000
51 -38.7336 2.00000
52 -38.7297 2.00000
53 -38.7270 2.00000
54 -38.7202 2.00000
55 -38.7201 2.00000
56 -38.7122 2.00000
57 -38.7120 2.00000
58 -38.7118 2.00000
59 -38.7116 2.00000
60 -38.6927 2.00000
61 -38.6062 2.00000
62 -38.5760 2.00000
63 -38.5747 2.00000
64 -38.5443 2.00000
65 -24.3340 2.00000
66 -24.3205 2.00000
67 -24.3203 2.00000
68 -24.3193 2.00000
69 -24.3192 2.00000
70 -24.3152 2.00000
71 -24.3148 2.00000
72 -24.3001 2.00000
73 -24.2999 2.00000
74 -24.2814 2.00000
75 -24.2809 2.00000
76 -24.2788 2.00000
77 -24.2784 2.00000
78 -24.2222 2.00000
79 -24.2199 2.00000
80 -24.2029 2.00000
81 -24.2029 2.00000
82 -24.1615 2.00000
83 -24.1609 2.00000
84 -24.1603 2.00000
85 -24.1599 2.00000
86 -24.1590 2.00000
87 -24.1559 2.00000
88 -24.1538 2.00000
89 -24.1527 2.00000
90 -24.1510 2.00000
91 -24.1502 2.00000
92 -24.1481 2.00000
93 -24.1478 2.00000
94 -24.1439 2.00000
95 -24.1438 2.00000
96 -24.1432 2.00000
97 -24.1420 2.00000
98 -24.1419 2.00000
99 -24.1407 2.00000
100 -24.1347 2.00000
101 -24.1329 2.00000
102 -24.1327 2.00000
103 -24.1322 2.00000
104 -24.1306 2.00000
105 -24.1306 2.00000
106 -24.1295 2.00000
107 -24.1286 2.00000
108 -24.1278 2.00000
109 -24.1261 2.00000
110 -24.1243 2.00000
111 -24.1239 2.00000
112 -24.1229 2.00000
113 -24.1195 2.00000
114 -24.1182 2.00000
115 -24.1154 2.00000
116 -24.1148 2.00000
117 -24.1109 2.00000
118 -24.1092 2.00000
119 -24.1090 2.00000
120 -24.1083 2.00000
121 -24.1075 2.00000
122 -24.1074 2.00000
123 -24.1057 2.00000
124 -24.1047 2.00000
125 -24.1038 2.00000
126 -24.1038 2.00000
127 -24.1025 2.00000
128 -24.1011 2.00000
129 -24.1002 2.00000
130 -24.0991 2.00000
131 -24.0982 2.00000
132 -24.0978 2.00000
133 -24.0976 2.00000
134 -24.0972 2.00000
135 -24.0967 2.00000
136 -24.0960 2.00000
137 -24.0957 2.00000
138 -24.0948 2.00000
139 -24.0946 2.00000
140 -24.0935 2.00000
141 -24.0925 2.00000
142 -24.0924 2.00000
143 -24.0914 2.00000
144 -24.0893 2.00000
145 -24.0889 2.00000
146 -24.0884 2.00000
147 -24.0880 2.00000
148 -24.0849 2.00000
149 -24.0829 2.00000
150 -24.0821 2.00000
151 -24.0817 2.00000
152 -24.0801 2.00000
153 -24.0785 2.00000
154 -24.0732 2.00000
155 -20.5811 2.00000
156 -19.9600 2.00000
157 -19.9597 2.00000
158 -19.8564 2.00000
159 -19.8510 2.00000
160 -19.4176 2.00000
161 -19.4165 2.00000
162 -19.4129 2.00000
163 -19.4122 2.00000
164 -18.7474 2.00000
165 -18.7463 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.37112
E6 (eV) : -16.6565
E8 (eV) : -12.7146
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 490469.06403490534.06974************ -0.00414 6.82332 0.29125
Hartree510074.49844510144.01380************ -0.00138 4.02003 -0.02513
E(xc) -4070.47733 -4069.70497 -4079.76909 -0.00001 0.02155 -0.00179
Local ************************************ 0.00550 -10.74440 -0.32226
n-local 5147.08885 5126.78398 5211.00020 -0.00015 -0.21111 0.08868
augment 2635.12411 2651.96904 2611.08963 -0.00015 0.16501 -0.01901
Kinetic 12342.70735 12430.28820 12495.55985 0.00013 0.05340 0.10398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.07891 -29.86937 -20.34770 -0.00000 0.00194 -0.00001
-------------------------------------------------------------------------------------
Total -33.34739 14.38387 -4.18702 -0.00021 0.12973 0.11571
in kB -11.89669 5.13145 -1.49372 -0.00007 0.04628 0.04128
external pressure = -2.75 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.297E+00 0.164E+00 -.220E+04 -.301E+00 -.168E+00 0.220E+04 0.120E-02 0.471E-02 -.166E+01 0.142E-04 -.231E-04 0.168E-03
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0.123E+01 0.316E+01 0.146E+03 -.123E+01 -.320E+01 -.148E+03 -.204E-02 0.287E-01 0.187E+01 0.154E-04 0.116E-03 0.627E-04
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0.964E+00 0.473E+00 -.220E+04 -.978E+00 -.482E+00 0.220E+04 0.112E-01 0.978E-02 -.167E+01 0.855E-05 -.281E-04 0.166E-03
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0.214E+01 -.103E+01 0.145E+03 -.216E+01 0.103E+01 -.147E+03 0.167E-01 -.461E-02 0.187E+01 0.461E-04 0.757E-04 0.916E-04
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0.110E+00 0.870E+00 -.838E+03 -.160E+00 -.103E+01 0.834E+03 0.527E-01 0.164E+00 0.343E+01 -.305E-06 0.142E-04 0.868E-04
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0.294E-01 0.128E+01 -.840E+03 -.353E-01 -.150E+01 0.836E+03 0.565E-02 0.217E+00 0.338E+01 -.505E-07 0.166E-04 0.754E-04
0.101E+01 -.155E+00 -.920E+03 -.114E+01 0.139E+00 0.924E+03 0.132E+00 0.120E-01 -.332E+01 0.684E-05 -.110E-04 0.904E-04
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0.154E-01 0.617E-02 -.921E+03 -.668E-01 -.922E-01 0.925E+03 0.542E-01 0.825E-01 -.339E+01 -.430E-05 -.136E-04 0.876E-04
0.456E+00 0.696E+00 -.838E+03 -.481E+00 -.838E+00 0.835E+03 0.257E-01 0.151E+00 0.333E+01 -.406E-05 0.155E-04 0.870E-04
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0.908E-01 0.153E+01 -.838E+03 -.879E-01 -.176E+01 0.834E+03 -.337E-02 0.238E+00 0.362E+01 -.130E-06 0.149E-04 0.777E-04
0.309E-01 -.959E-01 -.921E+03 0.260E-01 0.169E-01 0.925E+03 -.601E-01 0.756E-01 -.339E+01 0.402E-05 -.134E-04 0.878E-04
-.361E+00 0.112E+01 -.838E+03 0.387E+00 -.132E+01 0.834E+03 -.283E-01 0.211E+00 0.339E+01 -.503E-06 0.161E-04 0.893E-04
0.862E+00 -.251E+00 -.923E+03 -.110E+01 0.234E+00 0.926E+03 0.248E+00 0.137E-01 -.350E+01 -.680E-05 -.857E-05 0.842E-04
0.313E+00 0.121E+01 -.838E+03 -.339E+00 -.140E+01 0.834E+03 0.285E-01 0.198E+00 0.338E+01 0.166E-06 0.150E-04 0.892E-04
-.518E-01 -.506E-02 -.918E+03 0.333E-01 -.785E-01 0.922E+03 0.206E-01 0.780E-01 -.319E+01 0.392E-06 -.164E-04 0.958E-04
0.549E-01 0.569E+00 -.839E+03 -.554E-01 -.700E+00 0.835E+03 0.169E-03 0.140E+00 0.351E+01 0.333E-07 0.154E-04 0.728E-04
-.809E+00 -.201E+00 -.922E+03 0.107E+01 0.180E+00 0.925E+03 -.268E+00 0.173E-01 -.348E+01 0.654E-05 -.865E-05 0.834E-04
-----------------------------------------------------------------------------------------------
-.524E+01 0.342E+00 -.129E+01 0.191E-12 0.313E-12 0.196E-10 0.524E+01 -.342E+00 0.130E+01 0.174E-04 0.153E-03 -.376E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71565 1.52781 10.34117 0.031197 0.000854 0.071861
1.88149 0.00462 10.35982 -0.028432 -0.005588 0.003801
4.72109 1.52584 13.49727 -0.016042 -0.003514 0.086101
1.89881 0.00894 13.50682 -0.003121 0.005121 0.041934
10.38079 1.52872 10.36842 0.024325 -0.008549 0.033779
7.56253 0.00401 10.35632 -0.022406 0.007318 0.006222
10.38920 1.52718 13.52320 -0.020148 0.003856 0.046141
7.54016 0.00895 13.50290 0.005535 0.003552 0.059953
4.71912 4.57305 10.34328 0.007930 -0.011454 0.040054
1.88574 3.05061 10.36128 -0.057173 0.002951 -0.023599
4.71943 4.57757 13.49451 -0.005063 0.006618 0.070775
1.89965 3.04871 13.50406 0.000819 -0.002404 0.027146
10.38341 4.57058 10.36941 0.004156 0.020223 0.028702
7.56327 3.05082 10.35658 -0.037208 -0.000672 -0.002266
10.38826 4.57435 13.52221 -0.012047 -0.009710 0.050555
7.53806 3.04863 13.50005 0.011035 -0.001901 0.051329
4.72666 7.61770 10.34566 -0.056827 -0.010327 -0.017771
1.87524 6.09589 10.35734 0.010679 0.003234 0.044588
4.71704 7.62074 13.48438 0.006724 0.001640 0.031349
1.89865 6.09199 13.50954 -0.013277 -0.005232 0.064156
10.38875 7.61672 10.37174 -0.038021 0.007416 0.006113
7.56094 6.09680 10.35578 0.001478 -0.018032 0.020412
10.38666 7.61852 13.51897 0.003993 -0.003629 0.063012
7.54305 6.09220 13.50630 -0.004593 -0.002621 0.069800
4.72367 10.66223 10.34484 -0.027025 0.021126 0.002233
1.87028 9.13983 10.35527 0.034471 -0.000581 0.069187
4.71770 10.65661 13.48847 0.004294 -0.004436 0.048756
1.89901 9.14131 13.51104 -0.023552 0.002446 0.079188
10.38666 10.66480 10.37068 -0.020843 -0.019167 0.016947
7.55969 9.13933 10.35525 0.018533 0.011269 0.030760
10.38726 10.66077 13.52032 -0.002166 0.009419 0.056658
7.54527 9.14117 13.50887 -0.012567 0.000929 0.073489
0.92109 1.52784 11.93828 0.018162 0.006608 -0.000598
3.75544 0.00574 11.92364 0.016589 -0.014985 -0.063602
6.58357 1.52741 11.92335 0.006260 0.002130 -0.081352
9.41936 0.00574 11.94690 0.017866 -0.000133 -0.019678
0.92131 4.57258 11.94096 0.015972 -0.012064 -0.027389
3.75712 3.05012 11.92533 0.021627 0.004555 -0.049932
6.58518 4.57352 11.92543 0.005681 -0.000049 -0.071984
9.41913 3.05009 11.94732 0.018154 0.000993 -0.000807
0.92147 7.61749 11.94618 0.018813 -0.002128 -0.077026
3.75311 6.09451 11.92036 0.011311 0.027470 -0.063441
6.58876 7.61798 11.92735 0.008624 0.002052 -0.003667
9.41947 6.09485 11.94619 0.019710 -0.002285 -0.045554
0.92144 10.66289 11.94420 0.015702 0.007568 -0.057127
3.75105 9.14058 11.91629 0.011709 -0.017462 -0.047011
6.58741 10.66189 11.92705 0.007056 -0.004092 -0.040258
9.41950 9.14028 11.94531 0.021989 0.001447 -0.058898
2.84111 1.24226 18.18439 0.012194 0.003756 -0.046395
0.95100 3.27456 20.72595 -0.013412 0.002011 -0.031476
6.61417 1.24255 18.18443 -0.012006 0.002188 -0.046860
4.72749 3.27725 20.72689 -0.001384 -0.001124 -0.029712
10.39333 1.24366 18.18391 -0.000069 0.004161 -0.058348
8.50379 3.27481 20.72649 0.014961 0.001426 -0.032963
2.83767 5.30407 18.18520 0.001885 0.002994 -0.043581
0.94733 7.33464 20.72626 0.005718 -0.000128 -0.028386
6.61718 5.30367 18.18531 -0.002042 0.005693 -0.042063
4.72725 7.33724 20.72602 0.001793 0.000556 -0.038457
10.39377 5.29950 18.18272 0.000172 0.001975 -0.066350
8.50776 7.33488 20.72594 -0.007384 -0.000960 -0.027309
2.83382 9.36191 18.18461 -0.009263 0.003231 -0.036515
0.94927 11.39702 20.72586 -0.003587 -0.000485 -0.030183
6.62062 9.36211 18.18490 0.008607 0.001973 -0.033848
4.72738 11.39189 20.72609 0.000390 0.002116 -0.034941
10.39424 9.36317 18.18189 0.000747 0.006173 -0.081099
8.50571 11.39659 20.72590 0.003333 0.000832 -0.030297
0.93446 3.29634 16.82456 -0.007558 -0.007043 -0.012788
2.83827 1.24935 22.10150 -0.002449 0.000303 0.003994
4.72676 3.27109 16.81928 0.000378 -0.005505 -0.020236
6.61658 1.24928 22.10138 0.002736 0.000642 0.004294
8.52079 3.29466 16.82386 0.007078 -0.006929 -0.014003
10.39377 1.24946 22.10692 -0.000212 -0.000050 -0.005268
0.95036 7.35746 16.81243 0.000415 -0.007763 -0.021640
2.84043 5.30932 22.10235 -0.002488 0.000472 0.003519
4.72713 7.32716 16.84419 0.000445 -0.005791 -0.003813
6.61464 5.30949 22.10238 0.002556 -0.000179 0.003186
8.50508 7.35600 16.81185 -0.000931 -0.007984 -0.022430
10.39358 5.30908 22.10568 -0.000035 0.001115 -0.003648
0.94275 11.38830 16.81868 -0.002129 -0.006303 -0.018565
2.84291 9.36925 22.10297 -0.002830 0.000665 0.002946
4.72691 11.43907 16.82933 0.000398 -0.005944 -0.009612
6.61234 9.36912 22.10307 0.002709 0.000998 0.002010
8.51269 11.39153 16.81796 0.001652 -0.006315 -0.019436
10.39344 9.37042 22.10377 0.000161 -0.000024 -0.001596
2.83822 3.27736 19.41490 -0.002888 0.004816 0.025055
0.94696 1.24742 19.49366 0.001117 -0.003711 0.005825
6.61678 3.27711 19.41477 0.002912 0.007072 0.025993
4.72739 1.24936 19.49372 -0.001222 -0.002994 -0.006651
10.39361 3.27873 19.41338 -0.000204 0.003466 0.051669
8.50797 1.24755 19.49389 0.000073 -0.003713 0.006332
2.83659 7.33699 19.41375 -0.000565 0.006450 0.033971
0.94966 5.30925 19.49393 0.002840 -0.003364 0.006499
6.61827 7.33677 19.41353 0.000792 0.008672 0.032264
4.72745 5.30524 19.49440 0.000433 -0.002893 -0.006250
10.39384 7.33935 19.41535 -0.000384 0.001745 0.037539
8.50519 5.30898 19.49386 -0.003028 -0.003317 0.006219
2.83784 11.39830 19.41346 -0.002565 0.006685 0.030764
0.95338 9.36720 19.49366 0.005749 -0.002864 0.006717
6.61710 11.39878 19.41323 0.002683 0.002308 0.030626
4.72746 9.36896 19.49407 0.002121 -0.005511 -0.007174
10.39375 11.39546 19.41454 -0.000329 0.009607 0.043806
8.50157 9.36736 19.49324 -0.007964 -0.002988 0.005622
-----------------------------------------------------------------------------------
total drift: -0.001479 0.000025 0.003933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3592495589 eV
energy without entropy= -665.3592495589 energy(sigma->0) = -665.35924956
d Force = 0.7556701E-03[ 0.738E-03, 0.773E-03] d Energy = 0.7557828E-03-0.113E-06
d Force =-0.8090394E+02[-0.809E+02,-0.809E+02] d Ewald =-0.8090394E+02-0.612E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000756 1 .order -0.000756 -0.000773 -0.000738
(g-gl).g = 0.105E-01 g.g = 0.101E-01 gl.gl = 0.262E-02
g(Force) = 0.101E-01 g(Stress)= 0.000E+00 ortho = 0.469E-05
gamma = 3.99138
trial = 0.07632
opt step = 0.30527 (harmonic = 1.69086) maximal distance =0.00304083
next E = -665.367058 (d E = -0.00856)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 27 -------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) : 0.9379872E-02 (-0.1182408E+00)
number of electron 920.0000004 magnetization
augmentation part 141.2053978 magnetization
free energy = -0.635978747445E+03 energy without entropy= -0.635978747445E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6661
total energy-change (2. order) :-0.4081730E-02 (-0.4803776E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2073786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
1.1249
free energy = -0.635982829174E+03 energy without entropy= -0.635982829174E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8047
total energy-change (2. order) :-0.1500777E-02 (-0.1537817E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2061837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
0.6940 0.6940
free energy = -0.635984329951E+03 energy without entropy= -0.635984329951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7167
total energy-change (2. order) :-0.8987481E-05 (-0.1039421E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2059750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
0.9118 0.9118 0.5674
free energy = -0.635984338939E+03 energy without entropy= -0.635984338939E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6882
total energy-change (2. order) : 0.7161452E-04 (-0.2326280E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2060797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
1.5124 1.5124 0.9109 0.5783
free energy = -0.635984267324E+03 energy without entropy= -0.635984267324E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6082
total energy-change (2. order) : 0.1695717E-04 (-0.2927247E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2063123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
1.9650 1.1826 1.1826 1.1980 0.5779
free energy = -0.635984250367E+03 energy without entropy= -0.635984250367E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7783
total energy-change (2. order) :-0.1558902E-04 (-0.1079400E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2062710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
2.4711 1.5463 1.5463 1.0093 0.9829 0.5733
free energy = -0.635984265956E+03 energy without entropy= -0.635984265956E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6283
total energy-change (2. order) : 0.1350066E-04 (-0.8161663E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2062557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.5476 1.4789 1.4789 1.0422 1.0422 0.5727 0.9015
free energy = -0.635984252455E+03 energy without entropy= -0.635984252455E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 9) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 30
--------------------------------------------
eigenvalue-minimisations : 6572
total energy-change (2. order) :-0.1793233E-06 (-0.5048206E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2062543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.4799 1.5485 1.5485 1.2945 1.2945 0.5739 0.8076 0.9891
free energy = -0.635984252635E+03 energy without entropy= -0.635984252635E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.3973109E-06 (-0.1563887E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2062558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.5082 1.4769 1.4769 1.7729 1.3703 0.5723 1.0480 0.8936 0.8067
free energy = -0.635984253032E+03 energy without entropy= -0.635984253032E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5906
total energy-change (2. order) :-0.1234730E-06 (-0.7508743E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2062579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
2.7973 2.3230 1.4824 1.4824 1.1714 1.1714 0.9553 0.8430 0.5759 0.6125
free energy = -0.635984253156E+03 energy without entropy= -0.635984253156E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6252
total energy-change (2. order) :-0.1038716E-06 (-0.2153493E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2062650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.7048 2.0097 1.5128 1.5128 1.3402 1.3402 1.0458 0.8824 0.8824 0.5791
0.5556
free energy = -0.635984253259E+03 energy without entropy= -0.635984253259E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4798
total energy-change (2. order) :-0.1088483E-07 (-0.7168315E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2062630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.5691 2.5691 1.5157 1.5157 1.6874 1.1763 1.1763 0.9175 0.9175 0.8381
0.5716 0.5475
free energy = -0.635984253270E+03 energy without entropy= -0.635984253270E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4003
total energy-change (2. order) :-0.4275353E-07 (-0.2800806E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2062675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.7256 2.6275 1.5244 1.5244 1.5219 1.5219 0.9189 0.9189 1.0846 1.0114
0.7388 0.5752 0.5488
free energy = -0.635984253313E+03 energy without entropy= -0.635984253313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 35
--------------------------------------------
eigenvalue-minimisations : 3230
total energy-change (2. order) :-0.2208981E-07 (-0.4606995E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2062647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.8793 2.4195 1.8831 1.8831 1.5088 1.5088 1.0812 1.0812 0.9387 0.9387
0.7439 0.7439 0.5715 0.5459
free energy = -0.635984253335E+03 energy without entropy= -0.635984253335E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 22
--------------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.1557055E-07 (-0.3458559E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2062659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
3.1631 2.5769 1.9976 1.9976 1.5137 1.5137 1.1949 1.1949 0.9604 0.9604
0.8897 0.8897 0.5741 0.6300 0.5450
free energy = -0.635984253351E+03 energy without entropy= -0.635984253351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 48
--------------------------------------------
eigenvalue-minimisations : 3043
total energy-change (2. order) :-0.1971785E-07 (-0.5513605E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2062666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
3.1532 2.7057 1.9680 1.9680 1.5142 1.5142 1.3127 1.3127 0.9146 0.9146
0.9583 0.9126 0.6424 0.5960 0.5646 0.5420
free energy = -0.635984253370E+03 energy without entropy= -0.635984253370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2590
total energy-change (2. order) :-0.6402843E-08 (-0.4956793E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2062666 magnetization
free energy = -0.635984253377E+03 energy without entropy= -0.635984253377E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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E-fermi : -0.0992 XC(G=0): -4.8070 alpha+bet : -5.1078
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516 2.7047 0.00000
517 2.7104 0.00000
518 2.7529 0.00000
519 2.7679 0.00000
520 2.8164 0.00000
521 2.8238 0.00000
522 2.8398 0.00000
523 2.8472 0.00000
524 2.9031 0.00000
525 2.9412 0.00000
526 2.9522 0.00000
527 2.9673 0.00000
528 2.9892 0.00000
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530 3.0215 0.00000
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532 3.0689 0.00000
533 3.1244 0.00000
534 3.1351 0.00000
535 3.1513 0.00000
536 3.1565 0.00000
537 3.1697 0.00000
538 3.1731 0.00000
539 3.1892 0.00000
540 3.1957 0.00000
541 3.2270 0.00000
542 3.2436 0.00000
543 3.2985 0.00000
544 3.3097 0.00000
545 3.3396 0.00000
546 3.3697 0.00000
547 3.3971 0.00000
548 3.4401 0.00000
549 3.4461 0.00000
550 3.4679 0.00000
551 3.5195 0.00000
552 3.5680 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.283 47.413 -0.000 0.045 -0.001 -0.000 0.061 -0.001
47.413 54.456 -0.000 0.051 -0.001 -0.000 0.070 -0.001
-0.000 -0.000 8.542 0.000 -0.000 11.574 0.000 -0.000
0.045 0.051 0.000 8.541 -0.001 0.000 11.572 -0.001
-0.001 -0.001 -0.000 -0.001 8.542 -0.000 -0.001 11.574
-0.000 -0.000 11.574 0.000 -0.000 15.702 0.000 -0.000
0.061 0.070 0.000 11.572 -0.001 0.000 15.699 -0.001
-0.001 -0.001 -0.000 -0.001 11.574 -0.000 -0.001 15.702
total augmentation occupancy for first ion, spin component: 1
13.079 -8.840 -0.002 4.569 -0.233 0.000 -1.633 0.100
-8.840 6.919 0.002 -3.971 0.194 -0.000 1.278 -0.076
-0.002 0.002 3.595 -0.000 0.001 -1.051 0.000 -0.000
4.569 -3.971 -0.000 3.928 -0.076 0.000 -1.174 0.037
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0.000 -0.000 -1.051 0.000 -0.000 0.368 -0.000 0.000
-1.633 1.278 0.000 -1.174 0.038 -0.000 0.421 -0.015
0.100 -0.076 -0.000 0.037 -1.060 0.000 -0.015 0.360
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.37706
E6 (eV) : -16.6601
E8 (eV) : -12.7170
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 490712.99424490775.77019************ -0.00478 6.48964 -0.01176
Hartree510317.62719510386.04193************ -0.00151 3.71427 -0.11038
E(xc) -4070.46538 -4069.69640 -4079.75256 -0.00002 0.01765 -0.00190
Local ************************************ 0.00627 -10.13013 0.07092
n-local 5147.08956 5126.72488 5210.97140 -0.00019 -0.08920 0.06279
augment 2635.13484 2651.97320 2611.09146 -0.00017 0.11271 -0.01766
Kinetic 12342.64295 12430.30967 12495.45343 0.00015 -0.01834 0.07824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.08465 -29.87501 -20.36149 -0.00000 0.00135 0.00002
-------------------------------------------------------------------------------------
Total -33.39142 14.32221 -4.28837 -0.00025 0.09795 0.07028
in kB -11.91240 5.10945 -1.52988 -0.00009 0.03494 0.02507
external pressure = -2.78 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.603E-01 -.224E+00 -.921E+03 0.555E-01 0.271E+00 0.925E+03 0.526E-02 -.508E-01 -.339E+01 -.121E-07 -.365E-06 -.354E-05
0.991E-01 0.123E+01 -.839E+03 -.961E-01 -.142E+01 0.835E+03 -.360E-02 0.201E+00 0.361E+01 0.403E-07 0.457E-06 -.535E-05
0.298E-01 0.745E-01 -.922E+03 0.188E-01 -.157E+00 0.925E+03 -.517E-01 0.786E-01 -.340E+01 -.197E-05 0.197E-06 -.536E-05
-.353E+00 0.808E+00 -.838E+03 0.380E+00 -.973E+00 0.835E+03 -.301E-01 0.174E+00 0.339E+01 0.144E-05 0.132E-06 -.436E-05
0.815E+00 -.755E-01 -.923E+03 -.104E+01 0.524E-01 0.926E+03 0.230E+00 0.196E-01 -.350E+01 0.243E-05 -.402E-06 -.487E-05
0.301E+00 0.901E+00 -.838E+03 -.328E+00 -.106E+01 0.835E+03 0.302E-01 0.161E+00 0.338E+01 -.134E-05 0.266E-06 -.424E-05
-.571E-01 0.192E+00 -.919E+03 0.381E-01 -.280E+00 0.922E+03 0.212E-01 0.814E-01 -.320E+01 -.385E-07 0.308E-07 -.321E-05
0.609E-01 0.144E+00 -.839E+03 -.617E-01 -.220E+00 0.836E+03 0.402E-03 0.870E-01 0.350E+01 0.321E-07 0.645E-06 -.516E-05
-.762E+00 -.203E-01 -.922E+03 0.101E+01 -.702E-02 0.926E+03 -.252E+00 0.236E-01 -.348E+01 -.231E-05 -.381E-06 -.472E-05
-----------------------------------------------------------------------------------------------
-.522E+01 0.322E+00 -.103E+01 0.374E-12 -.145E-12 0.648E-11 0.522E+01 -.321E+00 0.103E+01 -.238E-05 -.522E-04 0.470E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71519 1.52778 10.34291 0.035121 0.000819 0.069198
1.88193 0.00441 10.36169 -0.031545 -0.002909 -0.001513
4.72145 1.52583 13.49928 -0.019506 -0.004580 0.078378
1.89861 0.00909 13.50893 -0.002735 0.003899 0.030778
10.38048 1.52887 10.36972 0.027842 -0.009277 0.034289
7.56237 0.00385 10.35819 -0.022263 0.007541 0.000122
10.38954 1.52722 13.52472 -0.024853 0.003282 0.041724
7.54020 0.00888 13.50498 0.004129 0.006033 0.048414
4.71893 4.57312 10.34520 0.009075 -0.011011 0.036213
1.88654 3.05070 10.36322 -0.063476 0.001760 -0.029986
4.71961 4.57755 13.49673 -0.007414 0.009136 0.060396
1.89931 3.04864 13.50616 0.004148 -0.001742 0.016150
10.38330 4.57022 10.37086 0.005664 0.021993 0.025985
7.56308 3.05089 10.35852 -0.036728 -0.000776 -0.010421
10.38839 4.57426 13.52390 -0.014883 -0.008424 0.043311
7.53796 3.04865 13.50220 0.009555 -0.002692 0.037963
4.72696 7.61769 10.34784 -0.059697 -0.009936 -0.025423
1.87515 6.09607 10.35908 0.012839 0.000743 0.040431
4.71686 7.62084 13.48666 0.007556 0.001871 0.020190
1.89876 6.09188 13.51152 -0.017632 -0.004357 0.053982
10.38907 7.61657 10.37349 -0.040800 0.008169 -0.003176
7.56077 6.09694 10.35749 0.001832 -0.018275 0.016917
10.38637 7.61851 13.52098 0.005006 -0.003331 0.048875
7.54328 6.09233 13.50819 -0.005663 -0.005760 0.061591
4.72381 10.66219 10.34691 -0.028735 0.020314 -0.003355
1.86972 9.13975 10.35688 0.040620 0.000429 0.065838
4.71764 10.65654 13.49072 0.003662 -0.006118 0.036857
1.89934 9.14133 13.51290 -0.031340 0.002115 0.070628
10.38682 10.66517 10.37232 -0.021921 -0.020979 0.010363
7.55948 9.13927 10.35683 0.019374 0.011379 0.029008
10.38714 10.66083 13.52218 -0.002724 0.008396 0.045560
7.54568 9.14109 13.51066 -0.013444 0.002383 0.067910
0.92114 1.52790 11.93965 0.019767 0.005213 0.006289
3.75546 0.00565 11.92534 0.017265 -0.013221 -0.049535
6.58347 1.52739 11.92462 0.007610 0.001572 -0.062473
9.41926 0.00584 11.94822 0.019528 -0.000871 -0.006444
0.92130 4.57246 11.94232 0.018260 -0.009537 -0.015476
3.75721 3.05014 11.92708 0.021400 0.004496 -0.035634
6.58510 4.57360 11.92689 0.006895 -0.000011 -0.055887
9.41894 3.05005 11.94879 0.020386 0.001173 0.009432
0.92132 7.61745 11.94752 0.021429 -0.001853 -0.054979
3.75304 6.09469 11.92203 0.013541 0.022090 -0.050775
6.58876 7.61804 11.92919 0.009257 0.001129 0.003282
9.41951 6.09474 11.94729 0.020237 -0.001184 -0.027820
0.92134 10.66298 11.94556 0.018526 0.006156 -0.039394
3.75088 9.14046 11.91786 0.015086 -0.013740 -0.036315
6.58739 10.66176 11.92875 0.007973 -0.002641 -0.029067
9.41962 9.14032 11.94624 0.021669 0.000881 -0.038544
2.84093 1.24336 18.18224 0.013620 0.002987 -0.037579
0.95125 3.27476 20.72420 -0.015362 0.001916 -0.029908
6.61437 1.24367 18.18226 -0.013419 0.001240 -0.038064
4.72750 3.27740 20.72513 -0.001513 -0.001233 -0.029164
10.39334 1.24497 18.18192 -0.000091 0.002859 -0.050334
8.50354 3.27502 20.72476 0.017058 0.001288 -0.031619
2.83769 5.30522 18.18287 0.002239 0.001912 -0.034021
0.94762 7.33487 20.72457 0.005490 -0.000495 -0.026842
6.61717 5.30479 18.18299 -0.002369 0.004872 -0.032423
4.72724 7.33735 20.72417 0.001931 0.000625 -0.038184
10.39379 5.30073 18.18108 0.000132 0.001078 -0.060095
8.50750 7.33514 20.72423 -0.007295 -0.001409 -0.025755
2.83405 9.36311 18.18207 -0.010112 0.002184 -0.025829
0.94950 11.39714 20.72413 -0.004597 -0.000456 -0.028538
6.62038 9.36332 18.18239 0.009456 0.000861 -0.023110
4.72737 11.39224 20.72428 0.000419 0.001639 -0.034669
10.39428 9.36432 18.18066 0.000688 0.005235 -0.077157
8.50549 11.39669 20.72416 0.004327 0.000966 -0.028708
0.93542 3.29427 16.82384 -0.010038 -0.005727 -0.015038
2.83815 1.24990 22.10008 -0.002366 -0.000358 0.003197
4.72667 3.26979 16.81872 0.000536 -0.004948 -0.023781
6.61669 1.24982 22.09995 0.002697 0.000008 0.003536
8.51989 3.29255 16.82315 0.009404 -0.005585 -0.016476
10.39378 1.24997 22.10571 -0.000253 -0.000630 -0.007396
0.95037 7.35543 16.81215 0.000396 -0.006438 -0.025548
2.84032 5.30978 22.10096 -0.002469 -0.000029 0.002672
4.72714 7.32559 16.84275 0.000460 -0.005077 -0.004301
6.61476 5.30996 22.10099 0.002544 -0.000736 0.002309
8.50500 7.35389 16.81170 -0.000839 -0.006610 -0.026539
10.39357 5.30968 22.10445 -0.000047 0.000451 -0.005619
0.94332 11.38672 16.81796 -0.003319 -0.005598 -0.021514
2.84288 9.36979 22.10161 -0.002927 0.000094 0.002024
4.72687 11.43663 16.82868 0.000498 -0.003918 -0.011867
6.61239 9.36966 22.10172 0.002791 0.000454 0.001002
8.51212 11.39006 16.81731 0.002787 -0.005687 -0.022544
10.39343 9.37095 22.10243 0.000168 -0.000685 -0.003289
2.83829 3.27718 19.41342 -0.003266 0.005991 0.021295
0.94702 1.24758 19.49176 0.001103 -0.004357 0.004538
6.61671 3.27690 19.41328 0.003229 0.008405 0.022325
4.72738 1.24954 19.49197 -0.001255 -0.003835 -0.008765
10.39361 3.27846 19.41167 -0.000181 0.004828 0.049676
8.50793 1.24773 19.49196 0.000136 -0.004449 0.005194
2.83667 7.33678 19.41206 0.000230 0.007869 0.030837
0.94970 5.30945 19.49206 0.002841 -0.004235 0.005539
6.61818 7.33655 19.41186 0.000133 0.010186 0.028958
4.72745 5.30541 19.49263 0.000465 -0.003318 -0.008797
10.39387 7.33918 19.41405 -0.000565 0.002823 0.034499
8.50516 5.30914 19.49199 -0.003029 -0.003994 0.005309
2.83786 11.39805 19.41185 -0.002263 0.008253 0.027488
0.95368 9.36737 19.49180 0.004875 -0.003478 0.005883
6.61706 11.39857 19.41162 0.002420 0.003617 0.027383
4.72745 9.36918 19.49219 0.002254 -0.006684 -0.009822
10.39378 11.39522 19.41305 -0.000417 0.011289 0.041058
8.50129 9.36755 19.49139 -0.007227 -0.003707 0.004720
-----------------------------------------------------------------------------------
total drift: -0.001481 0.000228 0.003706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3613088232 eV
energy without entropy= -665.3613088232 energy(sigma->0) = -665.36130882
d Force = 0.2057437E-02[ 0.190E-02, 0.221E-02] d Energy = 0.2059264E-02-0.183E-05
d Force =-0.2427811E+03[-0.243E+03,-0.243E+03] d Ewald =-0.2427811E+03-0.555E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 28 -------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) : 0.3077390E-01 (-0.4729930E+00)
number of electron 920.0000003 magnetization
augmentation part 141.1994596 magnetization
free energy = -0.635953479474E+03 energy without entropy= -0.635953479474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.1636200E-01 (-0.1922871E-01)
number of electron 920.0000003 magnetization
augmentation part 141.2109510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
1.1244
free energy = -0.635969841474E+03 energy without entropy= -0.635969841474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8046
total energy-change (2. order) :-0.5999449E-02 (-0.6165034E-02)
number of electron 920.0000003 magnetization
augmentation part 141.2060458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
0.6936 0.6936
free energy = -0.635975840923E+03 energy without entropy= -0.635975840923E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7174
total energy-change (2. order) :-0.4158178E-04 (-0.4178260E-03)
number of electron 920.0000003 magnetization
augmentation part 141.2053282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
0.9091 0.9091 0.5668
free energy = -0.635975882505E+03 energy without entropy= -0.635975882505E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) : 0.2904716E-03 (-0.9317620E-04)
number of electron 920.0000003 magnetization
augmentation part 141.2055452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
1.5119 1.5119 0.9085 0.5785
free energy = -0.635975592033E+03 energy without entropy= -0.635975592033E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6042
total energy-change (2. order) : 0.7853704E-04 (-0.1174197E-03)
number of electron 920.0000003 magnetization
augmentation part 141.2060348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
1.9299 1.1824 1.1824 1.2048 0.5780
free energy = -0.635975513496E+03 energy without entropy= -0.635975513496E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7818
total energy-change (2. order) :-0.6227553E-04 (-0.4305630E-04)
number of electron 920.0000003 magnetization
augmentation part 141.2058046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.4560 1.5365 1.5365 1.0265 0.9537 0.5735
free energy = -0.635975575772E+03 energy without entropy= -0.635975575772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6230
total energy-change (2. order) : 0.5435297E-04 (-0.3019770E-04)
number of electron 920.0000003 magnetization
augmentation part 141.2057283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.5476 1.4813 1.4813 1.0397 1.0397 0.5730 0.9036
free energy = -0.635975521419E+03 energy without entropy= -0.635975521419E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6735
total energy-change (2. order) :-0.1234293E-05 (-0.1944491E-05)
number of electron 920.0000003 magnetization
augmentation part 141.2057649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.4834 1.5495 1.5495 1.3055 1.3055 0.5741 0.8071 0.9904
free energy = -0.635975522653E+03 energy without entropy= -0.635975522653E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8101
total energy-change (2. order) :-0.1463224E-05 (-0.6684120E-06)
number of electron 920.0000003 magnetization
augmentation part 141.2057711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.5075 1.4921 1.4921 1.5615 1.5615 0.5726 1.0011 0.9188 0.8191
free energy = -0.635975524116E+03 energy without entropy= -0.635975524116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6486
total energy-change (2. order) :-0.4808971E-06 (-0.2089575E-06)
number of electron 920.0000003 magnetization
augmentation part 141.2058025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
2.8282 2.2835 1.4950 1.4950 1.2134 1.2134 0.9811 0.8268 0.5747 0.6423
free energy = -0.635975524597E+03 energy without entropy= -0.635975524597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) :-0.4038884E-06 (-0.5690686E-07)
number of electron 920.0000003 magnetization
augmentation part 141.2057941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.7092 2.0466 1.5158 1.5158 1.2571 1.2571 1.1456 0.8876 0.8876 0.5816
0.5621
free energy = -0.635975525001E+03 energy without entropy= -0.635975525001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5217
total energy-change (2. order) :-0.3483729E-07 (-0.1475891E-07)
number of electron 920.0000003 magnetization
augmentation part 141.2058029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.6090 2.2703 1.5165 1.5165 1.8091 1.1576 1.1576 0.9165 0.9165 0.8509
0.5709 0.5507
free energy = -0.635975525036E+03 energy without entropy= -0.635975525036E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.1523877E-06 (-0.8931077E-08)
number of electron 920.0000003 magnetization
augmentation part 141.2057987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
2.7144 2.7144 1.5231 1.5231 1.5504 1.5504 1.0646 0.9577 0.9577 0.9305
0.6478 0.5790 0.5559
free energy = -0.635975525188E+03 energy without entropy= -0.635975525188E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1067529E-06 (-0.8299649E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.8735 2.4316 1.8744 1.8744 1.5105 1.5105 1.0721 1.0721 0.9699 0.9699
0.8063 0.6470 0.5704 0.5470
free energy = -0.635975525295E+03 energy without entropy= -0.635975525295E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3254
total energy-change (2. order) :-0.6674964E-07 (-0.4924202E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
3.0119 2.6383 2.0995 2.0995 1.5134 1.5134 1.1716 1.1716 0.9547 0.9547
0.8789 0.8789 0.5752 0.6040 0.5448
free energy = -0.635975525362E+03 energy without entropy= -0.635975525362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.7903145E-07 (-0.8596087E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
3.1889 2.6956 2.0964 2.0964 1.5148 1.5148 1.2681 1.2681 0.9164 0.9164
0.9358 0.9358 0.6740 0.5917 0.5682 0.5352
free energy = -0.635975525441E+03 energy without entropy= -0.635975525441E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
--------------------------------------------
eigenvalue-minimisations : 3085
total energy-change (2. order) :-0.4243338E-07 (-0.6265428E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
3.3956 2.8804 2.1245 2.1245 1.5148 1.5148 1.2928 1.2928 0.9307 0.9307
1.0371 0.9590 0.7266 0.7266 0.5756 0.5998 0.5426
free energy = -0.635975525483E+03 energy without entropy= -0.635975525483E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
--------------------------------------------
eigenvalue-minimisations : 2822
total energy-change (2. order) :-0.3917376E-07 (-0.6462592E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
4.3217 2.8614 1.5153 1.5153 2.0842 2.0842 1.9759 1.2333 1.2333 0.9437
0.9437 1.0112 0.8427 0.8427 0.6168 0.5741 0.5741 0.5410
free energy = -0.635975525522E+03 energy without entropy= -0.635975525522E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 46
--------------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.2393790E-07 (-0.5276309E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
4.6788 2.8176 2.4552 2.0178 2.0178 1.5149 1.5149 1.2196 1.2196 1.1385
0.9262 0.9262 0.8545 0.8545 0.8327 0.6169 0.5775 0.5703 0.5392
free energy = -0.635975525546E+03 energy without entropy= -0.635975525546E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.6228220E-08 (-0.4016840E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2058048 magnetization
free energy = -0.635975525553E+03 energy without entropy= -0.635975525553E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0310 2 -92.0387 3 -92.0428 4 -92.0359 5 -92.0447
6 -92.0357 7 -92.0548 8 -92.0365 9 -92.0307 10 -92.0385
11 -92.0381 12 -92.0300 13 -92.0444 14 -92.0347 15 -92.0492
16 -92.0309 17 -92.0283 18 -92.0385 19 -92.0251 20 -92.0432
21 -92.0443 22 -92.0370 23 -92.0365 24 -92.0435 25 -92.0293
26 -92.0383 27 -92.0304 28 -92.0493 29 -92.0442 30 -92.0384
31 -92.0409 32 -92.0493 33 -72.5962 34 -72.5853 35 -72.5862
36 -72.6000 37 -72.5963 38 -72.5846 39 -72.5877 40 -72.6012
41 -72.5960 42 -72.5854 43 -72.5893 44 -72.5988 45 -72.5962
46 -72.5840 47 -72.5892 48 -72.5976 49-112.3132 50-112.3072
51-112.3128 52-112.3017 53-112.3108 54-112.3080 55-112.3149
56-112.3033 57-112.3158 58-112.3106 59-112.3038 60-112.3032
61-112.3189 62-112.3054 63-112.3212 64-112.3063 65-112.2953
66-112.3056 67 -95.8986 68 -95.8487 69 -95.9006 70 -95.8486
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.38895
E6 (eV) : -16.6671
E8 (eV) : -12.7218
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 491201.18376491259.36080************ -0.00566 5.80559 -0.61630
Hartree510804.23341510870.35800************ -0.00161 3.09770 -0.28053
E(xc) -4070.44219 -4069.68017 -4079.72014 -0.00002 0.00983 -0.00211
Local ************************************ 0.00724 -8.87997 0.85556
n-local 5147.09303 5126.61183 5210.91655 -0.00026 0.15398 0.01114
augment 2635.15701 2651.98039 2611.09526 -0.00019 0.00798 -0.01497
Kinetic 12342.51702 12430.36031 12495.24343 0.00016 -0.16277 0.02672
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.09616 -29.88635 -20.38907 -0.00000 0.00018 0.00008
-------------------------------------------------------------------------------------
Total -33.47476 14.20569 -4.48756 -0.00034 0.03251 -0.02041
in kB -11.94213 5.06788 -1.60094 -0.00012 0.01160 -0.00728
external pressure = -2.83 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.519E+01 0.276E+00 -.484E+00 0.633E-13 -.175E-12 -.210E-10 0.519E+01 -.276E+00 0.487E+00 -.348E-05 0.232E-04 0.705E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71429 1.52771 10.34638 0.042982 0.000749 0.063867
1.88280 0.00401 10.36543 -0.037775 0.002457 -0.012157
4.72217 1.52581 13.50330 -0.026417 -0.006710 0.062940
1.89822 0.00939 13.51315 -0.001949 0.001476 0.008483
10.37985 1.52916 10.37231 0.034857 -0.010735 0.035300
7.56205 0.00354 10.36192 -0.021971 0.007986 -0.012095
10.39023 1.52730 13.52776 -0.034266 0.002139 0.032907
7.54030 0.00873 13.50915 0.001325 0.010977 0.025371
4.71857 4.57325 10.34905 0.011370 -0.010118 0.028521
1.88814 3.05088 10.36710 -0.076121 -0.000615 -0.042790
4.71996 4.57752 13.50116 -0.012097 0.014158 0.039670
1.89863 3.04850 13.51036 0.010806 -0.000409 -0.005871
10.38310 4.56950 10.37378 0.008682 0.025545 0.020550
7.56269 3.05103 10.36242 -0.035756 -0.000974 -0.026761
10.38866 4.57409 13.52727 -0.020544 -0.005858 0.028853
7.53777 3.04869 13.50650 0.006603 -0.004252 0.011247
4.72757 7.61768 10.35221 -0.065440 -0.009151 -0.040750
1.87495 6.09644 10.36256 0.017169 -0.004252 0.032101
4.71651 7.62102 13.49122 0.009216 0.002350 -0.002170
1.89898 6.09165 13.51548 -0.026305 -0.002618 0.033665
10.38973 7.61625 10.37699 -0.046382 0.009677 -0.021807
7.56042 6.09723 10.36091 0.002539 -0.018757 0.009919
10.38580 7.61850 13.52501 0.007050 -0.002737 0.020667
7.54376 6.09258 13.51198 -0.007814 -0.012026 0.045179
4.72410 10.66212 10.35106 -0.032160 0.018690 -0.014543
1.86860 9.13960 10.36010 0.052920 0.002464 0.059117
4.71753 10.65640 13.49523 0.002409 -0.009465 0.013040
1.90001 9.14138 13.51661 -0.046888 0.001462 0.053568
10.38714 10.66591 10.37558 -0.024079 -0.024601 -0.002826
7.55908 9.13915 10.36000 0.021054 0.011602 0.025498
10.38691 10.66093 13.52591 -0.003820 0.006362 0.023401
7.54650 9.14093 13.51425 -0.015206 0.005290 0.056757
0.92123 1.52801 11.94238 0.022981 0.002432 0.020053
3.75551 0.00547 11.92873 0.018627 -0.009690 -0.021436
6.58325 1.52734 11.92718 0.010254 0.000459 -0.024771
9.41907 0.00603 11.95088 0.022852 -0.002324 0.019997
0.92128 4.57223 11.94503 0.022818 -0.004488 0.008313
3.75740 3.05017 11.93059 0.020991 0.004378 -0.007060
6.58495 4.57376 11.92980 0.009302 0.000083 -0.023742
9.41855 3.04998 11.95172 0.024861 0.001531 0.029886
0.92102 7.61739 11.95018 0.026675 -0.001296 -0.010928
3.75290 6.09505 11.92538 0.017972 0.011351 -0.025489
6.58877 7.61817 11.93288 0.010552 -0.000713 0.017172
9.41957 6.09453 11.94950 0.021266 0.001000 0.007613
0.92114 10.66315 11.94829 0.024157 0.003333 -0.003977
3.75053 9.14023 11.92100 0.021830 -0.006303 -0.014975
6.58737 10.66150 11.93214 0.009817 0.000257 -0.006708
9.41986 9.14041 11.94810 0.020993 -0.000237 0.002123
2.84056 1.24557 18.17792 0.016477 0.001440 -0.019904
0.95175 3.27517 20.72070 -0.019271 0.001716 -0.026707
6.61477 1.24591 18.17794 -0.016260 -0.000685 -0.020397
4.72752 3.27771 20.72162 -0.001775 -0.001463 -0.028011
10.39334 1.24760 18.17793 -0.000123 0.000234 -0.034300
8.50303 3.27545 20.72132 0.021263 0.001010 -0.028887
2.83772 5.30753 18.17823 0.002963 -0.000240 -0.014892
0.94819 7.33534 20.72120 0.005010 -0.001236 -0.023700
6.61715 5.30705 18.17836 -0.003039 0.003255 -0.013144
4.72720 7.33759 20.72047 0.002207 0.000771 -0.037597
10.39382 5.30318 18.17782 0.000044 -0.000763 -0.047574
8.50700 7.33564 20.72082 -0.007100 -0.002307 -0.022608
2.83453 9.36551 18.17697 -0.011817 0.000070 -0.004438
0.94996 11.39738 20.72067 -0.006597 -0.000400 -0.025220
6.61989 9.36575 18.17735 0.011163 -0.001408 -0.001559
4.72736 11.39293 20.72067 0.000469 0.000680 -0.034089
10.39437 9.36661 18.17819 0.000567 0.003301 -0.069261
8.50507 11.39688 20.72068 0.006307 0.001232 -0.025498
0.93736 3.29013 16.82240 -0.015012 -0.003041 -0.019607
2.83792 1.25099 22.09726 -0.002204 -0.001669 0.001583
4.72648 3.26719 16.81760 0.000852 -0.003771 -0.030914
6.61692 1.25090 22.09708 0.002620 -0.001252 0.002010
8.51810 3.28832 16.82174 0.014076 -0.002824 -0.021497
10.39380 1.25098 22.10331 -0.000337 -0.001776 -0.011658
0.95038 7.35138 16.81158 0.000342 -0.003680 -0.033453
2.84011 5.31070 22.09818 -0.002435 -0.001024 0.000958
4.72716 7.32247 16.83987 0.000497 -0.003623 -0.005287
6.61499 5.31091 22.09820 0.002520 -0.001839 0.000540
8.50484 7.34967 16.81139 -0.000641 -0.003763 -0.034853
10.39357 5.31088 22.10200 -0.000071 -0.000858 -0.009566
0.94447 11.38354 16.81653 -0.005712 -0.004131 -0.027477
2.84284 9.37087 22.09888 -0.003123 -0.001036 0.000166
4.72678 11.43174 16.82737 0.000698 0.000241 -0.016459
6.61249 9.37073 22.09901 0.002960 -0.000619 -0.001027
8.51100 11.38711 16.81602 0.005071 -0.004376 -0.028819
10.39340 9.37201 22.09975 0.000178 -0.001994 -0.006685
2.83843 3.27683 19.41047 -0.004025 0.008253 0.013796
0.94713 1.24790 19.48797 0.001072 -0.005655 0.002013
6.61658 3.27650 19.41029 0.003866 0.010984 0.015017
4.72737 1.24989 19.48848 -0.001322 -0.005511 -0.012933
10.39362 3.27792 19.40826 -0.000135 0.007515 0.045691
8.50784 1.24808 19.48810 0.000256 -0.005924 0.002953
2.83681 7.33636 19.40867 0.001823 0.010598 0.024610
0.94978 5.30985 19.48833 0.002876 -0.006004 0.003667
6.61799 7.33610 19.40854 -0.001183 0.013104 0.022395
4.72744 5.30576 19.48909 0.000532 -0.004163 -0.013861
10.39394 7.33882 19.41146 -0.000929 0.004976 0.028430
8.50510 5.30946 19.48823 -0.003070 -0.005369 0.003537
2.83791 11.39754 19.40862 -0.001646 0.011313 0.020934
0.95428 9.36771 19.48809 0.003097 -0.004723 0.004283
6.61699 11.39814 19.40839 0.001874 0.006169 0.020899
4.72743 9.36964 19.48843 0.002521 -0.009047 -0.015070
10.39383 11.39475 19.41007 -0.000586 0.014601 0.035589
8.50073 9.36794 19.48768 -0.005729 -0.005166 0.002964
-----------------------------------------------------------------------------------
total drift: -0.001463 0.000238 0.003392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3644791459 eV
energy without entropy= -665.3644791459 energy(sigma->0) = -665.36447915
d Force = 0.3167390E-02[ 0.253E-02, 0.380E-02] d Energy = 0.3170323E-02-0.293E-05
d Force =-0.4858739E+03[-0.486E+03,-0.486E+03] d Ewald =-0.4858738E+03-0.246E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 29 -------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) : 0.1100871E+00 (-0.1891985E+01)
number of electron 920.0000003 magnetization
augmentation part 141.1751064 magnetization
free energy = -0.635865438438E+03 energy without entropy= -0.635865438438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.6571227E-01 (-0.7723076E-01)
number of electron 920.0000003 magnetization
augmentation part 141.2245285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
1.1189
free energy = -0.635931150703E+03 energy without entropy= -0.635931150703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8055
total energy-change (2. order) :-0.2426978E-01 (-0.2502384E-01)
number of electron 920.0000003 magnetization
augmentation part 141.2069706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
0.6949 0.6949
free energy = -0.635955420482E+03 energy without entropy= -0.635955420482E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7201
total energy-change (2. order) :-0.1631779E-03 (-0.1667522E-02)
number of electron 920.0000003 magnetization
augmentation part 141.2044068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
0.9033 0.9033 0.5709
free energy = -0.635955583660E+03 energy without entropy= -0.635955583660E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6956
total energy-change (2. order) : 0.1144715E-02 (-0.3827594E-03)
number of electron 920.0000003 magnetization
augmentation part 141.2049042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
1.5042 1.5042 0.8871 0.5899
free energy = -0.635954438945E+03 energy without entropy= -0.635954438945E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5874
total energy-change (2. order) : 0.3643668E-03 (-0.4609137E-03)
number of electron 920.0000003 magnetization
augmentation part 141.2057589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
1.8092 1.1681 1.1681 1.2371 0.5871
free energy = -0.635954074578E+03 energy without entropy= -0.635954074578E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7891
total energy-change (2. order) :-0.2484752E-03 (-0.1762207E-03)
number of electron 920.0000003 magnetization
augmentation part 141.2048135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
2.3691 1.5168 1.5168 1.0255 0.9160 0.5824
free energy = -0.635954323053E+03 energy without entropy= -0.635954323053E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) : 0.2240933E-03 (-0.1040012E-03)
number of electron 920.0000003 magnetization
augmentation part 141.2045291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
2.5549 1.4813 1.4813 0.5819 1.0203 1.0203 0.9185
free energy = -0.635954098960E+03 energy without entropy= -0.635954098960E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7600
total energy-change (2. order) :-0.1241235E-04 (-0.1140964E-04)
number of electron 920.0000003 magnetization
augmentation part 141.2046903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
2.4912 1.5297 1.5297 1.1977 1.1977 0.5840 0.7730 0.9571
free energy = -0.635954111372E+03 energy without entropy= -0.635954111372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7271
total energy-change (2. order) :-0.3913025E-05 (-0.1507316E-05)
number of electron 920.0000003 magnetization
augmentation part 141.2047786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
2.4797 1.5174 1.5174 1.5402 1.5402 0.5814 0.9304 0.8722 0.8494
free energy = -0.635954115285E+03 energy without entropy= -0.635954115285E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7459
total energy-change (2. order) :-0.1640074E-05 (-0.5138040E-06)
number of electron 920.0000003 magnetization
augmentation part 141.2048210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.8235 2.2784 1.4907 1.4907 1.1417 1.1417 0.9362 0.8651 0.5872 0.6136
free energy = -0.635954116925E+03 energy without entropy= -0.635954116925E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7442
total energy-change (2. order) :-0.1281805E-05 (-0.1842742E-06)
number of electron 920.0000003 magnetization
augmentation part 141.2048284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.7302 2.0801 1.5117 1.5117 1.2335 1.2335 0.9970 0.9970 0.8111 0.5892
0.5609
free energy = -0.635954118207E+03 energy without entropy= -0.635954118207E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5954
total energy-change (2. order) :-0.1964800E-06 (-0.2211054E-07)
number of electron 920.0000003 magnetization
augmentation part 141.2048559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.6954 2.1391 1.5169 1.5169 1.4973 1.4973 0.9962 0.9962 0.8341 0.8341
0.5750 0.5675
free energy = -0.635954118404E+03 energy without entropy= -0.635954118404E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5243
total energy-change (2. order) :-0.4723697E-06 (-0.1774585E-07)
number of electron 920.0000003 magnetization
augmentation part 141.2048655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.7640 2.4327 1.5210 1.5210 1.5021 1.5021 0.9353 0.9353 0.9556 0.9556
0.7462 0.5884 0.5654
free energy = -0.635954118876E+03 energy without entropy= -0.635954118876E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4447
total energy-change (2. order) :-0.3267924E-06 (-0.3834423E-08)
number of electron 920.0000003 magnetization
augmentation part 141.2048623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.6690 2.6690 1.5085 1.5085 1.7570 1.7570 1.0663 1.0663 1.0344 1.0344
0.8009 0.6012 0.5697 0.5697
free energy = -0.635954119203E+03 energy without entropy= -0.635954119203E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 50
--------------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.3144669E-06 (-0.1153287E-08)
number of electron 920.0000003 magnetization
augmentation part 141.2048677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
2.7884 2.7884 2.0006 2.0006 1.5095 1.5095 1.1558 1.1558 1.0283 1.0283
0.8003 0.8003 0.5924 0.5924 0.5578
free energy = -0.635954119517E+03 energy without entropy= -0.635954119517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.3085879E-06 (-0.2515797E-08)
number of electron 920.0000003 magnetization
augmentation part 141.2048708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
2.9382 2.9382 2.1282 1.5109 1.5109 1.6559 1.2806 1.2169 1.0342 1.0342
0.8197 0.8197 0.6961 0.6044 0.5716 0.5539
free energy = -0.635954119826E+03 energy without entropy= -0.635954119826E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.1435837E-06 (-0.7807995E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2048678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
3.1721 3.1721 1.5108 1.5108 2.1130 1.8399 1.8399 1.1652 1.1652 0.9614
0.9614 0.9323 0.7630 0.6959 0.5848 0.5848 0.5539
free energy = -0.635954119969E+03 energy without entropy= -0.635954119969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3301
total energy-change (2. order) :-0.1855078E-06 (-0.7239286E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2048700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
4.1947 2.7133 2.3489 2.3489 1.5111 1.5111 1.4241 1.4241 1.1410 0.9741
0.9741 0.8840 0.8840 0.8425 0.6328 0.5800 0.5800 0.5535
free energy = -0.635954120155E+03 energy without entropy= -0.635954120155E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.8549250E-07 (-0.6199255E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2048694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
4.6246 2.6603 2.6603 2.1265 1.5114 1.5114 1.4956 1.4956 1.0946 1.0946
1.0459 1.0459 0.9511 0.7865 0.7865 0.6359 0.5837 0.5760 0.5522
free energy = -0.635954120240E+03 energy without entropy= -0.635954120240E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2479
total energy-change (2. order) :-0.4257890E-07 (-0.5195305E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2048694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
5.9309 2.7342 2.7342 2.0867 2.0867 1.5112 1.5112 1.5801 1.2645 1.2645
1.0110 1.0110 1.0373 0.8305 0.8305 0.7031 0.6436 0.5810 0.5810 0.5525
free energy = -0.635954120283E+03 energy without entropy= -0.635954120283E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 22) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 58
--------------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.2903107E-07 (-0.3918495E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2048688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
6.5584 2.9254 2.9254 2.1970 2.1970 1.5118 1.5118 1.4820 1.4820 1.1496
1.1496 1.0092 1.0092 0.9160 0.9160 0.7563 0.7445 0.6294 0.5837 0.5778
0.5523
free energy = -0.635954120312E+03 energy without entropy= -0.635954120312E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1867
total energy-change (2. order) :-0.8556526E-08 (-0.3408944E-09)
number of electron 920.0000003 magnetization
augmentation part 141.2048688 magnetization
free energy = -0.635954120321E+03 energy without entropy= -0.635954120321E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0419 2 -92.0492 3 -92.0516 4 -92.0449 5 -92.0538
6 -92.0465 7 -92.0655 8 -92.0449 9 -92.0414 10 -92.0489
11 -92.0465 12 -92.0392 13 -92.0545 14 -92.0460 15 -92.0592
16 -92.0389 17 -92.0388 18 -92.0490 19 -92.0342 20 -92.0518
21 -92.0562 22 -92.0474 23 -92.0446 24 -92.0524 25 -92.0396
26 -92.0488 27 -92.0386 28 -92.0584 29 -92.0553 30 -92.0486
31 -92.0497 32 -92.0593 33 -72.6068 34 -72.5955 35 -72.5968
36 -72.6107 37 -72.6069 38 -72.5945 39 -72.5982 40 -72.6119
41 -72.6067 42 -72.5957 43 -72.5992 44 -72.6095 45 -72.6069
46 -72.5943 47 -72.5996 48 -72.6083 49-112.3124 50-112.2977
51-112.3120 52-112.2906 53-112.3116 54-112.2987 55-112.3142
56-112.2939 57-112.3153 58-112.2996 59-112.3033 60-112.2940
61-112.3194 62-112.2957 63-112.3220 64-112.2959 65-112.2931
66-112.2961 67 -95.9094 68 -95.8380 69 -95.9112 70 -95.8380
71 -95.9100 72 -95.8228 73 -95.8968 74 -95.8362 75 -95.9342
76 -95.8360 77 -95.8980 78 -95.8252 79 -95.9018 80 -95.8343
81 -95.9244 82 -95.8341 83 -95.9023 84 -95.8326 85 -76.3286
86 -76.3318 87 -76.3304 88 -76.3282 89 -76.3276 90 -76.3319
91 -76.3305 92 -76.3315 93 -76.3298 94 -76.3273 95 -76.3250
96 -76.3315 97 -76.3307 98 -76.3339 99 -76.3310 100 -76.3241
101 -76.3252 102 -76.3342
E-fermi : -0.1102 XC(G=0): -4.8048 alpha+bet : -5.1078
Fermi energy: -0.1102340055
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5677 2.00000
2 -74.5599 2.00000
3 -74.5586 2.00000
4 -74.5583 2.00000
5 -74.5542 2.00000
6 -74.5526 2.00000
7 -74.5524 2.00000
8 -74.5487 2.00000
9 -74.5466 2.00000
10 -74.5463 2.00000
11 -74.5456 2.00000
12 -74.5455 2.00000
13 -74.5404 2.00000
14 -74.5395 2.00000
15 -74.5374 2.00000
16 -74.5341 2.00000
17 -39.0218 2.00000
18 -38.9975 2.00000
19 -38.9973 2.00000
20 -38.9596 2.00000
21 -38.9596 2.00000
22 -38.9454 2.00000
23 -38.9449 2.00000
24 -38.8884 2.00000
25 -38.8883 2.00000
26 -38.8880 2.00000
27 -38.8879 2.00000
28 -38.8684 2.00000
29 -38.8681 2.00000
30 -38.8279 2.00000
31 -38.8275 2.00000
32 -38.8265 2.00000
33 -38.7985 2.00000
34 -38.7973 2.00000
35 -38.7953 2.00000
36 -38.7950 2.00000
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38 -38.7901 2.00000
39 -38.7757 2.00000
40 -38.7756 2.00000
41 -38.7742 2.00000
42 -38.7740 2.00000
43 -38.7727 2.00000
44 -38.7724 2.00000
45 -38.7686 2.00000
46 -38.7571 2.00000
47 -38.7541 2.00000
48 -38.7534 2.00000
49 -38.7530 2.00000
50 -38.7513 2.00000
51 -38.7510 2.00000
52 -38.7474 2.00000
53 -38.7445 2.00000
54 -38.7378 2.00000
55 -38.7377 2.00000
56 -38.7296 2.00000
57 -38.7293 2.00000
58 -38.7290 2.00000
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60 -38.7102 2.00000
61 -38.6237 2.00000
62 -38.5936 2.00000
63 -38.5921 2.00000
64 -38.5617 2.00000
65 -24.3243 2.00000
66 -24.3111 2.00000
67 -24.3108 2.00000
68 -24.3096 2.00000
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70 -24.3057 2.00000
71 -24.3052 2.00000
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79 -24.2108 2.00000
80 -24.1950 2.00000
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84 -24.1515 2.00000
85 -24.1509 2.00000
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90 -24.1419 2.00000
91 -24.1418 2.00000
92 -24.1402 2.00000
93 -24.1401 2.00000
94 -24.1368 2.00000
95 -24.1364 2.00000
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98 -24.1346 2.00000
99 -24.1325 2.00000
100 -24.1260 2.00000
101 -24.1257 2.00000
102 -24.1246 2.00000
103 -24.1242 2.00000
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106 -24.1221 2.00000
107 -24.1213 2.00000
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109 -24.1165 2.00000
110 -24.1141 2.00000
111 -24.1137 2.00000
112 -24.1130 2.00000
113 -24.1126 2.00000
114 -24.1107 2.00000
115 -24.1065 2.00000
116 -24.1053 2.00000
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118 -24.1003 2.00000
119 -24.0986 2.00000
120 -24.0984 2.00000
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122 -24.0973 2.00000
123 -24.0963 2.00000
124 -24.0957 2.00000
125 -24.0950 2.00000
126 -24.0945 2.00000
127 -24.0937 2.00000
128 -24.0930 2.00000
129 -24.0925 2.00000
130 -24.0879 2.00000
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134 -24.0858 2.00000
135 -24.0854 2.00000
136 -24.0844 2.00000
137 -24.0841 2.00000
138 -24.0840 2.00000
139 -24.0837 2.00000
140 -24.0826 2.00000
141 -24.0823 2.00000
142 -24.0813 2.00000
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144 -24.0800 2.00000
145 -24.0795 2.00000
146 -24.0790 2.00000
147 -24.0784 2.00000
148 -24.0755 2.00000
149 -24.0744 2.00000
150 -24.0715 2.00000
151 -24.0713 2.00000
152 -24.0679 2.00000
153 -24.0672 2.00000
154 -24.0637 2.00000
155 -20.5646 2.00000
156 -19.9445 2.00000
157 -19.9439 2.00000
158 -19.8410 2.00000
159 -19.8345 2.00000
160 -19.4031 2.00000
161 -19.4017 2.00000
162 -19.3966 2.00000
163 -19.3962 2.00000
164 -18.7337 2.00000
165 -18.7320 2.00000
166 -18.7302 2.00000
167 -18.7289 2.00000
168 -18.7216 2.00000
169 -18.7210 2.00000
170 -18.5784 2.00000
171 -18.5770 2.00000
172 -18.1697 2.00000
173 -15.7625 2.00000
174 -15.5471 2.00000
175 -15.5193 2.00000
176 -15.5164 2.00000
177 -15.4704 2.00000
178 -15.4545 2.00000
179 -15.4135 2.00000
180 -15.3833 2.00000
181 -15.3827 2.00000
182 -15.3409 2.00000
183 -15.3364 2.00000
184 -15.3321 2.00000
185 -15.3309 2.00000
186 -15.3260 2.00000
187 -15.3125 2.00000
188 -15.2285 2.00000
189 -15.2257 2.00000
190 -15.2225 2.00000
191 -15.2182 2.00000
192 -14.6186 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.41288
E6 (eV) : -16.6813
E8 (eV) : -12.7316
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 492178.88203492227.29817************ -0.00586 4.37365 -1.81922
Hartree511778.67660511839.86271************ -0.00110 1.84722 -0.61939
E(xc) -4070.39864 -4069.65137 -4079.65792 -0.00003 -0.00592 -0.00253
Local ************************************ 0.00687 -6.29922 2.41757
n-local 5147.10790 5126.40586 5210.81729 -0.00031 0.63766 -0.09158
augment 2635.20426 2651.99044 2611.10329 -0.00017 -0.20193 -0.00962
Kinetic 12342.27665 12430.49257 12494.83499 0.00008 -0.45557 -0.07611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.11936 -29.90934 -20.44424 -0.00000 -0.00214 0.00019
-------------------------------------------------------------------------------------
Total -33.62259 13.99939 -4.87186 -0.00051 -0.10626 -0.20071
in kB -11.99487 4.99428 -1.73804 -0.00018 -0.03791 -0.07160
external pressure = -2.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.972E-01 -.240E+01 -.842E+03 -.100E+00 0.266E+01 0.839E+03 0.188E-02 -.233E+00 0.343E+01 0.139E-06 -.234E-05 -.140E-04
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-----------------------------------------------------------------------------------------------
-.513E+01 0.176E+00 0.613E+00 0.381E-12 -.468E-12 -.106E-10 0.513E+01 -.176E+00 -.612E+00 -.537E-05 -.233E-05 0.583E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71249 1.52759 10.35331 0.058742 0.000603 0.053196
1.88455 0.00320 10.37290 -0.050261 0.013212 -0.033511
4.72360 1.52577 13.51135 -0.040175 -0.010978 0.032109
1.89745 0.01000 13.52159 -0.000340 -0.003296 -0.035988
10.37858 1.52974 10.37750 0.048815 -0.013678 0.037300
7.56140 0.00290 10.36937 -0.021379 0.008844 -0.036579
10.39161 1.52746 13.53384 -0.053078 -0.000140 0.015342
7.54048 0.00843 13.51749 -0.004246 0.020792 -0.020567
4.71783 4.57351 10.35675 0.015968 -0.008316 0.013114
1.89134 3.05123 10.37486 -0.101559 -0.005364 -0.068510
4.72066 4.57745 13.51003 -0.021391 0.024125 -0.001635
1.89727 3.04823 13.51876 0.024122 0.002273 -0.049990
10.38268 4.56806 10.37960 0.014716 0.032676 0.009680
7.56192 3.05131 10.37020 -0.033781 -0.001356 -0.059554
10.38919 4.57374 13.53402 -0.031826 -0.000764 0.000058
7.53739 3.04877 13.51509 0.000766 -0.007302 -0.042122
4.72879 7.61765 10.36095 -0.076936 -0.007581 -0.071497
1.87455 6.09718 10.36953 0.025868 -0.014296 0.015382
4.71580 7.62138 13.50034 0.012520 0.003391 -0.047041
1.89941 6.09120 13.52342 -0.043497 0.000802 -0.006806
10.39103 7.61562 10.38399 -0.057656 0.012686 -0.059251
7.55973 6.09780 10.36775 0.003949 -0.019712 -0.004094
10.38466 7.61847 13.53306 0.011210 -0.001560 -0.035499
7.54470 6.09309 13.51957 -0.012131 -0.024526 0.012401
4.72467 10.66197 10.35935 -0.039015 0.015439 -0.036962
1.86636 9.13928 10.36655 0.077514 0.006569 0.045598
4.71731 10.65612 13.50424 -0.000055 -0.016112 -0.034654
1.90136 9.14148 13.52404 -0.077861 0.000174 0.019734
10.38779 10.66739 10.38212 -0.028417 -0.031845 -0.029276
7.55826 9.13891 10.36633 0.024410 0.012050 0.018472
10.38644 10.66113 13.53337 -0.005932 0.002343 -0.020777
7.54815 9.14060 13.52143 -0.018759 0.011074 0.034493
0.92141 1.52825 11.94785 0.029446 -0.003093 0.047578
3.75560 0.00510 11.93553 0.021404 -0.002633 0.034676
6.58282 1.52726 11.93228 0.015326 -0.001773 0.050448
9.41868 0.00642 11.95618 0.029504 -0.005153 0.072806
0.92123 4.57176 11.95046 0.031871 0.005574 0.055786
3.75779 3.05023 11.93761 0.020365 0.004126 0.050106
6.58464 4.57408 11.93563 0.014025 0.000324 0.040422
9.41777 3.04982 11.95758 0.033849 0.002211 0.070729
0.92041 7.61725 11.95550 0.037203 -0.000165 0.077050
3.75263 6.09578 11.93206 0.026725 -0.010049 0.024964
6.58878 7.61843 11.94025 0.013252 -0.004396 0.044984
9.41969 6.09412 11.95391 0.023229 0.005284 0.078370
0.92074 10.66350 11.95374 0.035343 -0.002316 0.066718
3.74984 9.13976 11.92727 0.035266 0.008536 0.027566
6.58731 10.66097 11.93893 0.013559 0.006013 0.038002
9.42033 9.14059 11.95182 0.019502 -0.002426 0.083329
2.83982 1.24998 18.16928 0.022206 -0.001604 0.015482
0.95276 3.27599 20.71371 -0.027097 0.001272 -0.020212
6.61557 1.25039 18.16928 -0.022001 -0.004474 0.014984
4.72754 3.27831 20.71459 -0.002294 -0.001991 -0.025657
10.39334 1.25286 18.16995 -0.000171 -0.004983 -0.002381
8.50201 3.27631 20.71443 0.029675 0.000453 -0.023370
2.83777 5.31215 18.16895 0.004483 -0.004564 0.023377
0.94933 7.33627 20.71445 0.004006 -0.002684 -0.017344
6.61710 5.31155 18.16909 -0.004457 0.000007 0.025454
4.72714 7.33806 20.71308 0.002760 0.001102 -0.036406
10.39388 5.30809 18.17129 -0.000142 -0.004517 -0.022590
8.50599 7.33665 20.71400 -0.006689 -0.004084 -0.016296
2.83547 9.37032 18.16678 -0.015254 -0.004219 0.038416
0.95088 11.39787 20.71375 -0.010512 -0.000301 -0.018566
6.61891 9.37059 18.16729 0.014602 -0.006070 0.041665
4.72733 11.39431 20.71346 0.000540 -0.001244 -0.032944
10.39453 9.37121 18.17327 0.000320 -0.000850 -0.053491
8.50422 11.39726 20.71372 0.010187 0.001757 -0.019086
0.94122 3.28185 16.81952 -0.025086 0.002636 -0.029024
2.83745 1.25319 22.09161 -0.001891 -0.004282 -0.001625
4.72612 3.26200 16.81535 0.001495 -0.001110 -0.045305
6.61737 1.25306 22.09135 0.002469 -0.003759 -0.001018
8.51452 3.27987 16.81892 0.023521 0.003022 -0.031837
10.39384 1.25300 22.09849 -0.000503 -0.004054 -0.020140
0.95041 7.34328 16.81045 0.000145 0.002291 -0.049592
2.83969 5.31256 22.09261 -0.002371 -0.003012 -0.002455
4.72720 7.31622 16.83410 0.000597 -0.000535 -0.007256
6.61546 5.31281 22.09263 0.002473 -0.004043 -0.002984
8.50452 7.34123 16.81077 -0.000160 0.002445 -0.051850
10.39355 5.31327 22.09708 -0.000116 -0.003444 -0.017412
0.94677 11.37719 16.81365 -0.010563 -0.000921 -0.039609
2.84274 9.37304 22.09343 -0.003532 -0.003286 -0.003528
4.72659 11.42195 16.82476 0.001101 0.009025 -0.025948
6.61268 9.37288 22.09361 0.003306 -0.002754 -0.005043
8.50874 11.38121 16.81342 0.009711 -0.001466 -0.041560
10.39336 9.37414 22.09438 0.000197 -0.004591 -0.013439
2.83871 3.27613 19.40456 -0.005556 0.012428 -0.001114
0.94736 1.24854 19.48037 0.000992 -0.008281 -0.002947
6.61631 3.27568 19.40432 0.005160 0.015815 0.000543
4.72733 1.25060 19.48149 -0.001444 -0.008836 -0.021067
10.39365 3.27683 19.40144 -0.000038 0.012716 0.037750
8.50766 1.24879 19.48038 0.000479 -0.008898 -0.001424
2.83709 7.33553 19.40191 0.004987 0.015685 0.012277
0.94993 5.31064 19.48088 0.003071 -0.009673 0.000149
6.61762 7.33521 19.40189 -0.003801 0.018547 0.009492
4.72741 5.30644 19.48200 0.000664 -0.005853 -0.023837
10.39407 7.33811 19.40629 -0.001658 0.009285 0.016341
8.50498 5.31010 19.48073 -0.003313 -0.008236 0.000208
2.83800 11.39652 19.40216 -0.000363 0.017137 0.007876
0.95547 9.36839 19.48067 -0.000583 -0.007293 0.001227
6.61685 11.39730 19.40192 0.000717 0.010964 0.007952
4.72739 9.37054 19.48090 0.003087 -0.013830 -0.025390
10.39393 11.39380 19.40410 -0.000902 0.021051 0.024825
8.49962 9.36871 19.48027 -0.002629 -0.008181 -0.000371
-----------------------------------------------------------------------------------
total drift: -0.001423 0.000176 0.002106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3669979867 eV
energy without entropy= -665.3669979867 energy(sigma->0) = -665.36699799
d Force = 0.2513284E-02[-0.422E-04, 0.507E-02] d Energy = 0.2518841E-02-0.556E-05
d Force =-0.9729956E+03[-0.974E+03,-0.972E+03] d Ewald =-0.9729955E+03-0.159E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 30 -------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.2535850E-01 (-0.3130785E+00)
number of electron 920.0000004 magnetization
augmentation part 141.1993069 magnetization
free energy = -0.635928761810E+03 energy without entropy= -0.635928761810E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6625
total energy-change (2. order) :-0.1408619E-01 (-0.1660451E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2081159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
1.0829
free energy = -0.635942848002E+03 energy without entropy= -0.635942848002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8003
total energy-change (2. order) :-0.4662470E-02 (-0.4707286E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2049846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
0.8305 0.5091
free energy = -0.635947510472E+03 energy without entropy= -0.635947510472E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7263
total energy-change (2. order) :-0.7345599E-04 (-0.3444531E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2045133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
0.9228 0.9228 0.6584
free energy = -0.635947583928E+03 energy without entropy= -0.635947583928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6769
total energy-change (2. order) : 0.2548628E-03 (-0.7971700E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2047367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
1.4714 1.4714 0.9052 0.5907
free energy = -0.635947329065E+03 energy without entropy= -0.635947329065E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6289
total energy-change (2. order) : 0.2642689E-04 (-0.7803331E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2049194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
1.9009 1.1715 1.1715 1.1771 0.6187
free energy = -0.635947302638E+03 energy without entropy= -0.635947302638E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7928
total energy-change (2. order) :-0.4661047E-04 (-0.2889480E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2046811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
2.3114 1.4399 1.4399 1.1043 0.8729 0.6033
free energy = -0.635947349249E+03 energy without entropy= -0.635947349249E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5958
total energy-change (2. order) : 0.4077908E-04 (-0.1336239E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2046753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
2.5888 1.5084 1.5084 1.0227 1.0227 0.6068 0.6716
free energy = -0.635947308470E+03 energy without entropy= -0.635947308470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7270
total energy-change (2. order) :-0.5094305E-05 (-0.7569494E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2046617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.4956 1.4614 1.4614 1.0751 1.0751 0.8669 0.5916 0.5768
free energy = -0.635947313564E+03 energy without entropy= -0.635947313564E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5997
total energy-change (2. order) : 0.1749198E-05 (-0.9202420E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2046930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.4562 1.5316 1.5316 1.3309 1.3309 1.0069 0.8523 0.6204 0.5530
free energy = -0.635947311815E+03 energy without entropy= -0.635947311815E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7201
total energy-change (2. order) :-0.1175824E-05 (-0.5251918E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2046925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.7616 2.1830 1.4198 1.4198 1.0974 1.0974 0.8650 0.8650 0.6025 0.5592
free energy = -0.635947312991E+03 energy without entropy= -0.635947312991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6120
total energy-change (2. order) :-0.2755551E-06 (-0.1495684E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2046817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.8494 2.2119 1.4367 1.4367 1.0883 1.0883 1.0099 1.0099 0.8179 0.6150
0.5509
free energy = -0.635947313266E+03 energy without entropy= -0.635947313266E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6909
total energy-change (2. order) :-0.2425659E-06 (-0.3442824E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2046939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.8969 2.2319 1.4336 1.4336 1.2865 1.2865 1.0207 1.0207 0.7927 0.7927
0.6018 0.5554
free energy = -0.635947313509E+03 energy without entropy= -0.635947313509E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3887
total energy-change (2. order) :-0.2312299E-06 (-0.3028790E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2046959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.9827 2.3865 1.4337 1.4337 1.3540 1.3540 0.9158 0.9158 1.0003 1.0003
0.7806 0.6146 0.5529
free energy = -0.635947313740E+03 energy without entropy= -0.635947313740E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) :-0.1878798E-06 (-0.9093952E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.9838 2.4461 1.4415 1.4415 1.4022 1.4022 1.1675 1.1675 1.0187 1.0187
0.7915 0.5548 0.6457 0.5957
free energy = -0.635947313928E+03 energy without entropy= -0.635947313928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.1301378E-06 (-0.5562026E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
3.0009 2.6711 1.4217 1.4217 1.8471 1.4390 1.4390 1.1280 1.1280 1.0490
0.8007 0.8007 0.5531 0.6059 0.6059
free energy = -0.635947314058E+03 energy without entropy= -0.635947314058E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 54
--------------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.1785083E-06 (-0.6561630E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.8897 2.8897 2.3785 1.4290 1.4290 1.3944 1.3944 1.0452 1.0452 1.0484
0.8669 0.8669 0.7607 0.5534 0.6224 0.5925
free energy = -0.635947314236E+03 energy without entropy= -0.635947314236E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 40
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 50
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 56
--------------------------------------------
eigenvalue-minimisations : 3325
total energy-change (2. order) :-0.5599577E-07 (-0.7679708E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.9344 2.9344 2.3738 1.4345 1.4345 1.4311 1.4311 1.2298 1.2298 0.9754
0.9754 1.0058 0.7922 0.6537 0.5525 0.5930 0.5930
free energy = -0.635947314292E+03 energy without entropy= -0.635947314292E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 54
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 44
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 41
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 54
--------------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.6268965E-07 (-0.7114210E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
3.7228 3.2996 2.4373 2.2018 1.4316 1.4316 1.3869 1.3869 1.0070 1.0070
1.1074 0.9953 0.8204 0.8204 0.5531 0.6453 0.6112 0.5867
free energy = -0.635947314355E+03 energy without entropy= -0.635947314355E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2594
total energy-change (2. order) :-0.6241316E-07 (-0.4982875E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
3.9895 2.9247 2.5201 2.3014 1.4339 1.4339 1.4306 1.4306 1.0405 1.0405
1.0115 0.9683 0.9683 0.7806 0.7806 0.5532 0.6341 0.6147 0.5957
free energy = -0.635947314418E+03 energy without entropy= -0.635947314418E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.9036739E-08 (-0.3186022E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2046982 magnetization
free energy = -0.635947314427E+03 energy without entropy= -0.635947314427E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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101 -76.3240 102 -76.3330
E-fermi : -0.1079 XC(G=0): -4.8043 alpha+bet : -5.1078
Fermi energy: -0.1079333391
k-point 1 : 0.0000 0.0000 0.0000
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492 2.0571 0.00000
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509 2.4860 0.00000
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511 2.5215 0.00000
512 2.5335 0.00000
513 2.5517 0.00000
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515 2.6359 0.00000
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521 2.8248 0.00000
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524 2.8941 0.00000
525 2.9188 0.00000
526 2.9343 0.00000
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532 3.0501 0.00000
533 3.1121 0.00000
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535 3.1388 0.00000
536 3.1425 0.00000
537 3.1775 0.00000
538 3.1795 0.00000
539 3.1825 0.00000
540 3.2011 0.00000
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543 3.2799 0.00000
544 3.3193 0.00000
545 3.3395 0.00000
546 3.3703 0.00000
547 3.3834 0.00000
548 3.4253 0.00000
549 3.4381 0.00000
550 3.4556 0.00000
551 3.5270 0.00000
552 3.5715 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.289 47.421 -0.000 0.045 -0.001 -0.000 0.061 -0.001
47.421 54.465 -0.000 0.051 -0.001 -0.000 0.070 -0.001
-0.000 -0.000 8.544 0.000 -0.000 11.576 0.000 -0.000
0.045 0.051 0.000 8.542 -0.001 0.000 11.574 -0.001
-0.001 -0.001 -0.000 -0.001 8.543 -0.000 -0.001 11.576
-0.000 -0.000 11.576 0.000 -0.000 15.704 0.000 -0.000
0.061 0.070 0.000 11.574 -0.001 0.000 15.701 -0.001
-0.001 -0.001 -0.000 -0.001 11.576 -0.000 -0.001 15.704
total augmentation occupancy for first ion, spin component: 1
13.099 -8.855 -0.003 4.575 -0.227 0.001 -1.635 0.099
-8.855 6.930 0.003 -3.976 0.189 -0.000 1.280 -0.076
-0.003 0.003 3.600 -0.001 0.001 -1.053 0.000 -0.000
4.575 -3.976 -0.001 3.932 -0.075 0.000 -1.175 0.037
-0.227 0.189 0.001 -0.075 3.623 -0.000 0.037 -1.062
0.001 -0.000 -1.053 0.000 -0.000 0.369 -0.000 0.000
-1.635 1.280 0.000 -1.175 0.037 -0.000 0.422 -0.015
0.099 -0.076 -0.000 0.037 -1.062 0.000 -0.015 0.361
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.42319
E6 (eV) : -16.6873
E8 (eV) : -12.7359
% E8 : 43.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 492606.68003492654.40685************ -0.00539 2.18031 -1.54670
Hartree512205.96081512265.79899************ -0.00057 0.49664 -0.55729
E(xc) -4070.39722 -4069.65371 -4079.64668 -0.00003 -0.01459 -0.00256
Local ************************************ 0.00586 -2.79968 2.07675
n-local 5147.11701 5126.41078 5210.78791 -0.00031 0.77270 -0.06343
augment 2635.21748 2651.98289 2611.09748 -0.00014 -0.28219 -0.01216
Kinetic 12342.36393 12430.49901 12494.73007 0.00006 -0.51619 -0.05021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.12894 -29.92017 -20.46791 -0.00000 -0.00306 0.00017
-------------------------------------------------------------------------------------
Total -33.64864 14.01654 -4.92923 -0.00053 -0.16605 -0.15542
in kB -12.00416 5.00040 -1.75850 -0.00019 -0.05924 -0.05545
external pressure = -2.92 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.300E+00 0.140E+01 -.923E+03 -.402E+00 -.148E+01 0.927E+03 0.101E+00 0.651E-01 -.341E+01 -.176E-05 0.413E-05 -.284E-04
-.382E+00 -.215E+01 -.842E+03 0.386E+00 0.240E+01 0.839E+03 0.463E-03 -.232E+00 0.336E+01 -.277E-06 -.490E-05 -.264E-04
0.106E+00 0.146E+01 -.924E+03 -.942E-01 -.158E+01 0.928E+03 -.103E-01 0.112E+00 -.344E+01 0.186E-05 0.423E-05 -.274E-04
0.247E+00 -.218E+01 -.842E+03 -.254E+00 0.242E+01 0.839E+03 0.367E-02 -.221E+00 0.334E+01 0.464E-06 -.479E-05 -.267E-04
-.873E-01 0.107E+01 -.924E+03 0.827E-01 -.109E+01 0.927E+03 0.511E-02 0.127E-01 -.341E+01 0.153E-06 0.267E-05 -.306E-04
0.156E+00 -.107E+01 -.843E+03 -.154E+00 0.115E+01 0.840E+03 -.455E-02 -.775E-01 0.350E+01 -.199E-06 -.632E-05 -.239E-04
-.549E-01 0.128E+01 -.924E+03 0.521E-01 -.139E+01 0.928E+03 0.835E-03 0.102E+00 -.344E+01 -.185E-05 0.458E-05 -.275E-04
-.209E+00 -.147E+01 -.842E+03 0.243E+00 0.159E+01 0.838E+03 -.337E-01 -.104E+00 0.338E+01 0.800E-06 -.532E-05 -.278E-04
0.707E+00 0.121E+01 -.925E+03 -.833E+00 -.128E+01 0.929E+03 0.121E+00 0.663E-01 -.351E+01 0.338E-05 0.333E-05 -.263E-04
0.135E+00 -.138E+01 -.842E+03 -.167E+00 0.152E+01 0.838E+03 0.321E-01 -.121E+00 0.337E+01 -.772E-06 -.552E-05 -.277E-04
-.558E-01 0.156E+01 -.922E+03 0.310E-01 -.168E+01 0.925E+03 0.272E-01 0.106E+00 -.329E+01 0.429E-06 0.482E-05 -.321E-04
0.100E+00 -.282E+01 -.843E+03 -.103E+00 0.314E+01 0.840E+03 0.206E-02 -.305E+00 0.342E+01 -.927E-08 -.401E-05 -.213E-04
-.695E+00 0.130E+01 -.924E+03 0.852E+00 -.138E+01 0.928E+03 -.155E+00 0.722E-01 -.348E+01 -.369E-05 0.308E-05 -.260E-04
-----------------------------------------------------------------------------------------------
-.526E+01 0.116E+00 0.765E+00 -.129E-12 0.537E-12 -.291E-10 0.525E+01 -.116E+00 -.764E+00 0.139E-04 -.797E-04 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71291 1.52755 10.35703 0.053729 0.002026 0.050284
1.88427 0.00313 10.37516 -0.041490 0.013048 -0.019086
4.72339 1.52554 13.51509 -0.033216 -0.010416 0.027932
1.89714 0.01017 13.52418 0.008755 -0.004121 -0.025854
10.37903 1.52971 10.38023 0.044737 -0.012233 0.049544
7.56075 0.00283 10.37157 -0.011449 0.008350 -0.019313
10.39113 1.52752 13.53650 -0.040221 -0.001058 0.027036
7.54047 0.00871 13.52034 -0.002135 0.018270 -0.017181
4.71785 4.57346 10.36000 0.016979 -0.008587 0.014566
1.89063 3.05127 10.37656 -0.084909 -0.005414 -0.046009
4.72052 4.57789 13.51345 -0.015336 0.022169 -0.001559
1.89720 3.04817 13.52106 0.030442 0.002757 -0.037470
10.38280 4.56813 10.38206 0.015827 0.029575 0.024822
7.56097 3.05139 10.37209 -0.020100 -0.002291 -0.039097
10.38879 4.57360 13.53664 -0.020984 0.001307 0.011284
7.53726 3.04867 13.51762 0.002111 -0.005840 -0.036872
4.72779 7.61749 10.36298 -0.059683 -0.005166 -0.054770
1.87490 6.09720 10.37253 0.025095 -0.013500 0.020747
4.71576 7.62159 13.50299 0.014848 0.002151 -0.041131
1.89874 6.09104 13.52637 -0.029944 0.001254 -0.000308
10.39044 7.61561 10.38558 -0.045135 0.011772 -0.034185
7.55953 6.09764 10.37034 0.007142 -0.014492 0.009823
10.38444 7.61843 13.53551 0.017762 -0.000980 -0.025270
7.54483 6.09282 13.52276 -0.009375 -0.023055 0.012764
4.72414 10.66221 10.36186 -0.029009 0.011841 -0.027417
1.86698 9.13929 10.36993 0.072084 0.005974 0.047374
4.71723 10.65570 13.50707 0.004344 -0.013548 -0.030268
1.90039 9.14152 13.52731 -0.060953 0.000082 0.023369
10.38750 10.66735 10.38410 -0.020642 -0.029273 -0.008922
7.55841 9.13905 10.36914 0.022505 0.008313 0.030905
10.38615 10.66126 13.53587 0.002427 0.000606 -0.010129
7.54843 9.14069 13.52488 -0.015849 0.010698 0.032977
0.92205 1.52828 11.95089 0.014654 -0.002913 0.028037
3.75604 0.00491 11.93883 0.007571 0.001918 0.024759
6.58295 1.52719 11.93523 0.012222 -0.000292 0.045595
9.41909 0.00647 11.95963 0.014722 -0.006939 0.038572
0.92182 4.57168 11.95364 0.015688 0.005406 0.034392
3.75833 3.05033 11.94130 0.004253 0.001175 0.030008
6.58479 4.57421 11.93867 0.009606 -0.002784 0.033549
9.41811 3.04980 11.96121 0.018749 0.002798 0.029654
0.92089 7.61719 11.95904 0.017957 0.000572 0.048574
3.75304 6.09587 11.93514 0.015219 -0.011147 0.021558
6.58904 7.61845 11.94398 0.006634 -0.004484 0.015166
9.42019 6.09405 11.95712 0.009522 0.007330 0.053392
0.92126 10.66360 11.95714 0.017420 -0.003058 0.041845
3.75025 9.13974 11.93024 0.023387 0.008254 0.022792
6.58755 10.66089 11.94230 0.007420 0.007668 0.021289
9.42089 9.14061 11.95486 0.006773 -0.003313 0.063683
2.83996 1.25166 18.16622 0.018916 -0.002379 0.022578
0.95263 3.27633 20.71060 -0.024787 0.000578 -0.009743
6.61546 1.25205 18.16620 -0.018888 -0.004965 0.022469
4.72751 3.27851 20.71137 -0.001843 -0.001246 -0.016135
10.39334 1.25481 18.16680 -0.000063 -0.007844 0.007991
8.50218 3.27665 20.71130 0.026916 -0.000099 -0.012805
2.83788 5.31386 18.16579 0.003522 -0.006962 0.030508
0.94986 7.33658 20.71150 0.000531 -0.002928 -0.007787
6.61700 5.31331 18.16598 -0.003380 -0.002885 0.032177
4.72716 7.33826 20.70950 0.002331 0.001880 -0.024319
10.39391 5.30991 18.16832 -0.000285 -0.003841 -0.011288
8.50547 7.33696 20.71103 -0.002833 -0.004178 -0.006797
2.83554 9.37211 18.16356 -0.014523 -0.005400 0.045131
0.95103 11.39805 20.71070 -0.011216 0.000614 -0.008406
6.61881 9.37236 18.16417 0.014312 -0.007019 0.047186
4.72733 11.39483 20.71002 0.000453 -0.002951 -0.021872
10.39460 9.37298 18.17033 -0.000202 -0.003345 -0.040249
8.50409 11.39745 20.71065 0.010943 0.002403 -0.008834
0.94225 3.27868 16.81784 -0.028757 0.005493 -0.030673
2.83723 1.25396 22.08938 -0.000888 -0.005257 -0.004223
4.72601 3.25996 16.81361 0.001742 0.000021 -0.047754
6.61759 1.25383 22.08910 0.001424 -0.004803 -0.003680
8.51357 3.27664 16.81721 0.027019 0.005868 -0.033380
10.39385 1.25371 22.09624 -0.000479 -0.004759 -0.022459
0.95042 7.34018 16.80906 -0.001435 0.005306 -0.052441
2.83948 5.31322 22.09040 -0.001564 -0.003830 -0.005061
4.72722 7.31378 16.83172 0.000438 0.000579 -0.007008
6.61569 5.31347 22.09041 0.001635 -0.004743 -0.005598
8.50439 7.33799 16.80953 0.001737 0.005490 -0.055144
10.39355 5.31414 22.09484 -0.000102 -0.004744 -0.019775
0.94746 11.37470 16.81177 -0.013311 0.000143 -0.041597
2.84263 9.37382 22.09125 -0.002865 -0.004204 -0.006199
4.72654 11.41832 16.82325 0.001162 0.013449 -0.027542
6.61282 9.37366 22.09141 0.002635 -0.003719 -0.007628
8.50805 11.37889 16.81162 0.012499 -0.000358 -0.043616
10.39335 9.37488 22.09204 0.000174 -0.005510 -0.015847
2.83872 3.27609 19.40224 -0.004737 0.011583 -0.009363
0.94747 1.24863 19.47736 0.000815 -0.007230 -0.006503
6.61631 3.27567 19.40201 0.004229 0.014500 -0.007744
4.72729 1.25071 19.47837 -0.001051 -0.007850 -0.021368
10.39365 3.27666 19.39951 0.000100 0.013096 0.024414
8.50760 1.24890 19.47736 0.000271 -0.008021 -0.005069
2.83730 7.33550 19.39951 0.004657 0.014555 0.003282
0.95005 5.31077 19.47798 0.001838 -0.008989 -0.003617
6.61741 7.33522 19.39949 -0.003354 0.016898 0.000765
4.72742 5.30659 19.47879 0.000521 -0.005188 -0.024256
10.39409 7.33802 19.40459 -0.001761 0.009679 0.003578
8.50487 5.31019 19.47782 -0.001986 -0.007222 -0.003413
2.83803 11.39646 19.39980 0.000252 0.016647 -0.000849
0.95593 9.36852 19.47781 -0.004722 -0.006486 -0.003017
6.61681 11.39718 19.39956 0.000111 0.011452 -0.000685
4.72743 9.37063 19.47749 0.002518 -0.012658 -0.024975
10.39395 11.39384 19.40226 -0.000893 0.018494 0.011455
8.49913 9.36885 19.47738 0.002071 -0.007528 -0.004265
-----------------------------------------------------------------------------------
total drift: -0.001410 0.000096 0.001696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3705002960 eV
energy without entropy= -665.3705002960 energy(sigma->0) = -665.37050030
d Force = 0.3497762E-02[ 0.304E-02, 0.395E-02] d Energy = 0.3502309E-02-0.455E-05
d Force =-0.4276769E+03[-0.428E+03,-0.428E+03] d Ewald =-0.4276769E+03-0.497E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003502 1 .order -0.003498 -0.003951 -0.003044
(g-gl).g = 0.907E-02 g.g = 0.100E-01 gl.gl = 0.101E-01
g(Force) = 0.100E-01 g(Stress)= 0.000E+00 ortho =-0.460E-04
gamma = 0.89734
trial = 0.39685
opt step = 1.58739 (harmonic = 1.72835) maximal distance =0.01497300
next E = -665.375603 (d E = -0.00860)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 31 -------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5672
total energy-change (2. order) : 0.1944218E+00 (-0.2817327E+01)
number of electron 920.0000010 magnetization
augmentation part 141.1579240 magnetization
free energy = -0.635752892619E+03 energy without entropy= -0.635752892619E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) :-0.1274879E+00 (-0.1502511E+00)
number of electron 920.0000010 magnetization
augmentation part 141.2294543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
1.0748
free energy = -0.635880380506E+03 energy without entropy= -0.635880380506E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7930
total energy-change (2. order) :-0.4262967E-01 (-0.4327169E-01)
number of electron 920.0000010 magnetization
augmentation part 141.2087551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
0.8098 0.5305
free energy = -0.635923010177E+03 energy without entropy= -0.635923010177E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7278
total energy-change (2. order) :-0.7350164E-03 (-0.3193373E-02)
number of electron 920.0000010 magnetization
augmentation part 141.2044495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8353
0.9217 0.9217 0.6626
free energy = -0.635923745193E+03 energy without entropy= -0.635923745193E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6833
total energy-change (2. order) : 0.2256379E-02 (-0.7469443E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2053478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
1.4687 1.4687 0.8852 0.6024
free energy = -0.635921488814E+03 energy without entropy= -0.635921488814E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6086
total energy-change (2. order) : 0.3131065E-03 (-0.7002564E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2055718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
1.7590 1.1660 1.1660 1.2063 0.6312
free energy = -0.635921175708E+03 energy without entropy= -0.635921175708E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7984
total energy-change (2. order) :-0.3837654E-03 (-0.2543976E-03)
number of electron 920.0000010 magnetization
augmentation part 141.2038422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.1801 1.4156 1.4156 1.1017 0.8414 0.6126
free energy = -0.635921559473E+03 energy without entropy= -0.635921559473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5926
total energy-change (2. order) : 0.3529015E-03 (-0.9620183E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2038352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.5729 1.5091 1.5091 1.0004 1.0004 0.6144 0.6650
free energy = -0.635921206572E+03 energy without entropy= -0.635921206572E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6957
total energy-change (2. order) :-0.3691763E-04 (-0.7720896E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2038980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.5178 1.4543 1.4543 1.0590 1.0590 0.8965 0.6119 0.5668
free energy = -0.635921243489E+03 energy without entropy= -0.635921243489E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) : 0.1805263E-04 (-0.1036882E-04)
number of electron 920.0000010 magnetization
augmentation part 141.2040716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.4422 1.5540 1.5540 1.3329 1.3329 1.0164 0.8231 0.6343 0.5547
free energy = -0.635921225437E+03 energy without entropy= -0.635921225437E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.9543830E-05 (-0.5375932E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2040431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.7101 2.2270 1.4153 1.4153 1.0672 1.0672 0.8826 0.8826 0.6151 0.5610
free energy = -0.635921234980E+03 energy without entropy= -0.635921234980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6231
total energy-change (2. order) : 0.1471373E-05 (-0.1879053E-05)
number of electron 920.0000010 magnetization
augmentation part 141.2039939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.8085 2.2569 1.4280 1.4280 1.0921 1.0921 0.9990 0.9990 0.8230 0.6285
0.5530
free energy = -0.635921233509E+03 energy without entropy= -0.635921233509E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7868
total energy-change (2. order) :-0.1382839E-05 (-0.4892913E-06)
number of electron 920.0000010 magnetization
augmentation part 141.2041077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.8902 2.2731 1.4336 1.4336 1.2895 1.2895 0.9850 0.9850 0.8062 0.8062
0.6108 0.5575
free energy = -0.635921234892E+03 energy without entropy= -0.635921234892E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7041
total energy-change (2. order) :-0.1254142E-05 (-0.4245184E-07)
number of electron 920.0000010 magnetization
augmentation part 141.2041166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
3.0279 2.3966 1.4346 1.4346 1.3677 1.3677 0.9505 0.9505 0.9023 0.9023
0.5541 0.6573 0.6573
free energy = -0.635921236146E+03 energy without entropy= -0.635921236146E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5659
total energy-change (2. order) :-0.1044144E-05 (-0.9586338E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2041517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.9469 2.3783 1.4223 1.4223 1.4179 1.4179 1.2030 1.2030 1.0113 1.0113
0.8028 0.6378 0.5575 0.5835
free energy = -0.635921237190E+03 energy without entropy= -0.635921237190E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.7703638E-06 (-0.4272082E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2041353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.6278 2.6278 2.4501 1.4129 1.4129 1.3826 1.3826 1.0944 1.0944 0.9885
0.7793 0.7793 0.5539 0.6019 0.5986
free energy = -0.635921237961E+03 energy without entropy= -0.635921237961E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5482
total energy-change (2. order) :-0.1117238E-05 (-0.9788231E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2041508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.7790 2.7790 2.5205 1.4187 1.4187 1.3394 1.3394 1.0844 1.0844 1.0020
0.7978 0.7978 0.7502 0.6322 0.5549 0.5724
free energy = -0.635921239078E+03 energy without entropy= -0.635921239078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.3867754E-06 (-0.1634471E-08)
number of electron 920.0000010 magnetization
augmentation part 141.2041411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
2.7377 2.7377 1.9190 1.9190 1.4173 1.4173 1.3203 1.3203 1.3470 0.9445
0.9445 0.9841 0.8049 0.6448 0.5936 0.5512 0.5760
free energy = -0.635921239465E+03 energy without entropy= -0.635921239465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3234
total energy-change (2. order) :-0.4340836E-06 (-0.6141005E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
3.2383 2.8280 2.8280 2.2855 1.4174 1.4174 1.3495 1.3495 1.0575 1.0575
0.9663 0.9663 0.8300 0.8300 0.6236 0.6236 0.5522 0.5613
free energy = -0.635921239899E+03 energy without entropy= -0.635921239899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3286
total energy-change (2. order) :-0.6985065E-06 (-0.5263408E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
3.4455 2.8999 2.3350 2.3350 1.4178 1.4178 1.4061 1.4061 1.1205 1.1205
1.0037 1.0037 0.9261 0.8069 0.8069 0.6318 0.6157 0.5534 0.5687
free energy = -0.635921240597E+03 energy without entropy= -0.635921240597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2609
total energy-change (2. order) :-0.1422159E-06 (-0.3807172E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
4.1366 2.9107 2.4126 2.4126 1.9807 1.4150 1.4150 1.3751 1.3751 1.2640
0.9940 0.9940 0.9108 0.9108 0.8054 0.8054 0.6230 0.6230 0.5533 0.5664
free energy = -0.635921240739E+03 energy without entropy= -0.635921240739E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.3680470E-06 (-0.4478779E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
5.8928 2.8911 2.8911 2.2545 2.0612 1.4180 1.4180 1.3679 1.3679 1.0556
1.0556 1.0167 1.0167 0.9353 0.9353 0.7998 0.7020 0.6196 0.6196 0.5531
0.5655
free energy = -0.635921241107E+03 energy without entropy= -0.635921241107E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2158
total energy-change (2. order) :-0.7393828E-07 (-0.2947412E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
6.1936 2.8043 2.8043 2.2751 1.4153 1.4153 1.8513 1.4633 1.4633 1.4867
1.4867 0.9586 0.9586 0.9848 0.9848 0.7920 0.7920 0.6793 0.6352 0.6118
0.5531 0.5670
free energy = -0.635921241181E+03 energy without entropy= -0.635921241181E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1791341E-07 (-0.4160916E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
7.8881 2.7435 2.7435 2.4449 2.4449 2.0901 1.4160 1.4160 1.3644 1.3644
1.2368 0.9988 0.9988 0.9753 0.9753 0.8433 0.8433 0.7920 0.6519 0.5531
0.5654 0.6115 0.6115
free energy = -0.635921241199E+03 energy without entropy= -0.635921241199E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.2735760E-07 (-0.4033964E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
8.4198 3.0686 3.0686 2.6801 2.3199 1.4162 1.4162 1.4922 1.4922 1.3670
1.3670 1.0418 1.0418 0.9845 0.9845 0.8454 0.8454 0.7697 0.6784 0.6259
0.6259 0.5530 0.5694 0.5884
free energy = -0.635921241227E+03 energy without entropy= -0.635921241227E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1726
total energy-change (2. order) :-0.8643838E-08 (-0.3504074E-09)
number of electron 920.0000010 magnetization
augmentation part 141.2041488 magnetization
free energy = -0.635921241235E+03 energy without entropy= -0.635921241235E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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21 -92.0674 22 -92.0610 23 -92.0639 24 -92.0685 25 -92.0553
26 -92.0649 27 -92.0541 28 -92.0752 29 -92.0675 30 -92.0625
31 -92.0689 32 -92.0754 33 -72.6222 34 -72.6114 35 -72.6125
36 -72.6276 37 -72.6227 38 -72.6115 39 -72.6141 40 -72.6291
41 -72.6235 42 -72.6108 43 -72.6176 44 -72.6262 45 -72.6233
46 -72.6091 47 -72.6169 48 -72.6248 49-112.3146 50-112.2822
51-112.3151 52-112.2777 53-112.3179 54-112.2828 55-112.3162
56-112.2790 57-112.3169 58-112.2844 59-112.3119 60-112.2795
61-112.3209 62-112.2798 63-112.3221 64-112.2826 65-112.3045
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96 -76.3262 97 -76.3263 98 -76.3296 99 -76.3269 100 -76.3201
101 -76.3203 102 -76.3291
E-fermi : -0.1008 XC(G=0): -4.8031 alpha+bet : -5.1078
Fermi energy: -0.1007587964
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.45430
E6 (eV) : -16.7055
E8 (eV) : -12.7488
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 493892.02996493937.01003************ -0.00204 -4.43855 -0.70311
Hartree513489.65161513545.04057************ 0.00190 -3.56130 -0.36809
E(xc) -4070.39633 -4069.66507 -4079.61612 -0.00002 -0.04063 -0.00267
Local ************************************ 0.00002 7.74476 1.02848
n-local 5147.15724 5126.44684 5210.71366 -0.00024 1.17450 0.02392
augment 2635.25976 2651.95489 2611.08003 -0.00006 -0.52289 -0.02001
Kinetic 12342.64144 12430.55423 12494.43062 -0.00011 -0.70249 0.02776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.15791 -29.95303 -20.53892 -0.00000 -0.00578 0.00013
-------------------------------------------------------------------------------------
Total -33.69921 14.09556 -5.07991 -0.00055 -0.35239 -0.01359
in kB -12.02220 5.02860 -1.81226 -0.00020 -0.12571 -0.00485
external pressure = -2.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.804E+01 -.127E+00 0.192E+04 0.784E+01 0.132E+00 -.192E+04 0.234E+00 0.186E-02 0.443E+01 0.851E-06 0.911E-07 0.481E-05
-.599E+01 0.146E+00 0.191E+04 0.578E+01 -.150E+00 -.192E+04 0.191E+00 0.162E-01 0.444E+01 -.241E-06 -.849E-07 0.382E-05
-.853E+01 0.149E+01 0.229E+03 0.839E+01 -.151E+01 -.224E+03 0.128E+00 0.108E-01 -.447E+01 -.275E-06 0.191E-06 0.308E-05
-.116E+02 -.230E+01 0.230E+03 0.115E+02 0.233E+01 -.225E+03 0.170E+00 -.422E-01 -.457E+01 -.468E-06 0.362E-07 0.267E-05
-.876E+01 -.150E+00 0.191E+04 0.859E+01 0.149E+00 -.192E+04 0.213E+00 -.725E-02 0.448E+01 0.552E-06 0.202E-07 0.376E-05
-.115E+02 0.272E+00 0.191E+04 0.114E+02 -.279E+00 -.192E+04 0.190E+00 0.134E-01 0.445E+01 -.605E-06 -.153E-07 0.340E-05
-.925E+01 0.801E+00 0.224E+03 0.905E+01 -.816E+00 -.219E+03 0.197E+00 0.108E-01 -.433E+01 -.815E-06 0.161E-06 0.251E-05
-.559E+01 -.241E+01 0.230E+03 0.536E+01 0.246E+01 -.226E+03 0.244E+00 -.470E-01 -.458E+01 0.215E-06 0.110E-06 0.291E-05
-.834E+01 0.177E+00 0.192E+04 0.815E+01 -.186E+00 -.192E+04 0.218E+00 -.465E-03 0.442E+01 0.252E-06 -.144E-06 0.454E-05
-.605E+01 -.832E-01 0.191E+04 0.584E+01 0.854E-01 -.192E+04 0.172E+00 -.761E-02 0.445E+01 -.519E-06 0.793E-07 0.360E-05
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-.114E+02 0.765E+00 0.232E+03 0.113E+02 -.779E+00 -.227E+03 0.179E+00 0.186E-01 -.465E+01 0.868E-08 -.481E-07 0.246E-05
-.872E+01 0.311E+00 0.191E+04 0.854E+01 -.310E+00 -.191E+04 0.197E+00 0.193E-01 0.447E+01 0.188E-06 -.546E-07 0.354E-05
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0.184E+02 0.110E+00 0.249E+04 -.184E+02 -.105E+00 -.249E+04 -.511E-01 -.106E-01 -.834E-02 0.116E-05 -.906E-08 0.111E-04
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0.165E+02 -.229E+00 0.249E+04 -.165E+02 0.224E+00 -.249E+04 -.686E-01 -.200E-03 0.220E-01 -.425E-06 0.152E-06 0.105E-04
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-.500E+01 0.502E+01 -.600E+03 0.526E+01 -.543E+01 0.588E+03 -.275E+00 0.402E+00 0.130E+02 0.249E-06 0.472E-05 -.862E-05
0.107E+01 -.210E+01 -.381E+04 -.109E+01 0.220E+01 0.383E+04 0.244E-02 -.893E-01 -.130E+02 -.454E-06 0.114E-06 -.650E-05
0.401E+01 0.495E+01 -.601E+03 -.424E+01 -.534E+01 0.588E+03 0.249E+00 0.389E+00 0.131E+02 -.655E-06 0.473E-05 -.850E-05
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0.111E+01 0.617E+01 -.612E+03 -.115E+01 -.667E+01 0.599E+03 0.374E-01 0.495E+00 0.129E+02 0.278E-06 0.303E-05 -.606E-05
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0.493E+00 0.123E+01 -.220E+04 -.499E+00 -.124E+01 0.220E+04 0.430E-02 0.515E-02 -.169E+01 0.792E-06 0.939E-06 0.132E-05
0.769E+00 -.238E+01 0.139E+03 -.807E+00 0.242E+01 -.141E+03 0.733E-01 -.239E-01 0.183E+01 -.134E-05 -.506E-05 -.340E-05
0.516E-01 0.854E+00 -.220E+04 -.517E-01 -.863E+00 0.220E+04 -.331E-03 0.174E-02 -.171E+01 0.802E-08 0.100E-05 0.161E-05
0.710E+00 -.152E+01 0.140E+03 -.718E+00 0.154E+01 -.141E+03 0.233E-02 -.105E-01 0.178E+01 -.726E-08 -.473E-05 -.283E-05
-.133E+00 0.693E+00 -.220E+04 0.135E+00 -.701E+00 0.220E+04 -.638E-03 0.138E-02 -.169E+01 -.697E-06 0.113E-05 0.115E-05
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-.425E+00 -.207E+01 0.140E+03 0.429E+00 0.211E+01 -.142E+03 0.278E-02 -.208E-01 0.180E+01 -.248E-06 -.512E-05 -.284E-05
-.182E-01 0.129E+01 -.220E+04 0.190E-01 -.131E+01 0.220E+04 -.787E-03 0.635E-02 -.171E+01 -.806E-07 0.121E-05 0.147E-05
0.696E+00 -.542E+01 0.139E+03 -.693E+00 0.549E+01 -.141E+03 -.238E-01 -.731E-01 0.181E+01 0.102E-05 -.400E-05 -.355E-05
0.316E+00 0.102E+01 -.220E+04 -.319E+00 -.103E+01 0.220E+04 0.276E-02 0.444E-02 -.169E+01 -.368E-06 0.123E-05 0.171E-05
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0.142E+00 0.211E+01 -.925E+03 -.240E+00 -.221E+01 0.928E+03 0.974E-01 0.964E-01 -.345E+01 0.273E-06 0.634E-06 -.194E-06
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0.179E+00 -.252E+01 -.847E+03 -.177E+00 0.278E+01 0.843E+03 -.320E-02 -.258E+00 0.342E+01 -.502E-07 -.389E-06 -.494E-07
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0.568E-01 -.274E+01 -.844E+03 -.415E-01 0.303E+01 0.841E+03 -.133E-01 -.280E+00 0.337E+01 0.984E-08 -.456E-06 -.264E-06
0.124E+01 0.191E+01 -.927E+03 -.137E+01 -.201E+01 0.930E+03 0.114E+00 0.101E+00 -.354E+01 -.240E-06 0.491E-06 -.231E-06
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0.447E-01 0.210E+01 -.923E+03 -.777E-01 -.223E+01 0.927E+03 0.337E-01 0.121E+00 -.333E+01 0.378E-07 0.697E-06 -.624E-06
0.109E+00 -.406E+01 -.846E+03 -.112E+00 0.459E+01 0.843E+03 0.264E-02 -.519E+00 0.337E+01 -.265E-08 -.267E-06 0.418E-06
-.135E+01 0.199E+01 -.926E+03 0.152E+01 -.211E+01 0.929E+03 -.159E+00 0.107E+00 -.350E+01 0.178E-06 0.482E-06 -.999E-07
-----------------------------------------------------------------------------------------------
-.563E+01 -.782E-01 0.124E+01 -.126E-12 -.504E-12 -.693E-11 0.563E+01 0.780E-01 -.124E+01 0.277E-05 0.880E-05 0.117E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71418 1.52744 10.36818 0.038591 0.006302 0.041434
1.88343 0.00294 10.38196 -0.015417 0.012550 0.023924
4.72275 1.52486 13.52632 -0.012444 -0.008808 0.015416
1.89621 0.01068 13.53196 0.036207 -0.006542 0.004695
10.38036 1.52960 10.38843 0.032602 -0.007945 0.086095
7.55877 0.00260 10.37817 0.017918 0.006878 0.032023
10.38968 1.52770 13.54447 -0.001466 -0.003870 0.062443
7.54045 0.00956 13.52888 0.004203 0.010740 -0.007068
4.71791 4.57328 10.36974 0.020028 -0.009401 0.018868
1.88853 3.05138 10.38168 -0.035830 -0.005547 0.020754
4.72011 4.57919 13.52370 0.002803 0.016343 -0.001348
1.89700 3.04799 13.52799 0.049597 0.004226 0.000159
10.38316 4.56833 10.38941 0.019146 0.020355 0.070014
7.55813 3.05164 10.37776 0.020216 -0.005076 0.021574
10.38759 4.57315 13.54451 0.011727 0.007634 0.045236
7.53686 3.04835 13.52522 0.006131 -0.001411 -0.021273
4.72478 7.61703 10.36907 -0.008653 0.002049 -0.005253
1.87592 6.09724 10.38153 0.022805 -0.011135 0.036752
4.71565 7.62221 13.51093 0.021865 -0.001526 -0.023608
1.89674 6.09056 13.53523 0.010803 0.002532 0.019350
10.38865 7.61560 10.39035 -0.008242 0.009058 0.040338
7.55894 6.09717 10.37808 0.016652 0.001086 0.051301
10.38375 7.61831 13.54287 0.037542 0.000815 0.005535
7.54524 6.09201 13.53232 -0.001149 -0.018707 0.013747
4.72257 10.66292 10.36941 0.000801 0.001092 0.000958
1.86882 9.13930 10.38007 0.055780 0.004209 0.052557
4.71697 10.65445 13.51559 0.017604 -0.005861 -0.017360
1.89749 9.14165 13.53711 -0.010370 -0.000198 0.034668
10.38663 10.66725 10.39004 0.002382 -0.021619 0.051711
7.55886 9.13947 10.37759 0.016838 -0.002830 0.068017
10.38526 10.66163 13.54338 0.027693 -0.004698 0.021943
7.54927 9.14095 13.53523 -0.007155 0.009558 0.028448
0.92395 1.52837 11.96001 -0.029788 -0.002399 -0.030887
3.75738 0.00434 11.94874 -0.033722 0.015570 -0.004784
6.58333 1.52698 11.94408 0.003052 0.004108 0.030996
9.42033 0.00663 11.97000 -0.029495 -0.012228 -0.063964
0.92360 4.57145 11.96318 -0.032886 0.004977 -0.029995
3.75994 3.05064 11.95237 -0.043235 -0.007661 -0.029575
6.58524 4.57461 11.94780 -0.003657 -0.012061 0.012873
9.41915 3.04975 11.97211 -0.026220 0.004536 -0.093188
0.92232 7.61702 11.96968 -0.039229 0.002801 -0.036507
3.75426 6.09615 11.94437 -0.019238 -0.014462 0.011283
6.58982 7.61850 11.95517 -0.012629 -0.004738 -0.073599
9.42167 6.09387 11.96676 -0.031646 0.013388 -0.021599
0.92282 10.66387 11.96733 -0.036137 -0.005359 -0.032695
3.75147 9.13969 11.93914 -0.012022 0.007419 0.008152
6.58826 10.66062 11.95240 -0.010868 0.012615 -0.028638
9.42256 9.14068 11.96399 -0.031480 -0.005935 0.004562
2.84037 1.25672 18.15704 0.009107 -0.004859 0.044176
0.95224 3.27735 20.70127 -0.017797 -0.001490 0.021788
6.61513 1.25701 18.15697 -0.009547 -0.006566 0.045299
4.72741 3.27911 20.70170 -0.000487 0.000978 0.012583
10.39334 1.26066 18.15736 0.000210 -0.016528 0.039233
8.50270 3.27767 20.70192 0.018590 -0.001792 0.019111
2.83821 5.31899 18.15630 0.000697 -0.014410 0.052209
0.95142 7.33752 20.70263 -0.009892 -0.003625 0.020960
6.61669 5.31856 18.15663 -0.000216 -0.011869 0.052676
4.72724 7.33887 20.69878 0.001021 0.004261 0.012209
10.39397 5.31538 18.15941 -0.000705 -0.001834 0.022825
8.50391 7.33790 20.70214 0.008772 -0.004437 0.021862
2.83576 9.37747 18.15388 -0.012346 -0.009111 0.065390
0.95150 11.39860 20.70155 -0.013272 0.003350 0.022370
6.61851 9.37767 18.15482 0.013474 -0.010118 0.063974
4.72734 11.39637 20.69971 0.000153 -0.008077 0.011588
10.39482 9.37830 18.16152 -0.001765 -0.010535 -0.000493
8.50368 11.39800 20.70144 0.013160 0.004356 0.022130
0.94532 3.26918 16.81281 -0.039834 0.014443 -0.035949
2.83657 1.25627 22.08270 0.002100 -0.008165 -0.012012
4.72567 3.25384 16.80839 0.002501 0.003784 -0.055212
6.61826 1.25614 22.08235 -0.001692 -0.007928 -0.011675
8.51075 3.26695 16.81209 0.037568 0.014789 -0.038323
10.39387 1.25584 22.08947 -0.000394 -0.006864 -0.029406
0.95047 7.33086 16.80488 -0.006211 0.014791 -0.061287
2.83886 5.31520 22.08376 0.000833 -0.006279 -0.012880
4.72730 7.30646 16.82458 -0.000021 0.004137 -0.006386
6.61638 5.31546 22.08374 -0.000863 -0.006829 -0.013451
8.50400 7.32829 16.80583 0.007480 0.015150 -0.065375
10.39352 5.31673 22.08811 -0.000047 -0.008650 -0.026864
0.94953 11.36724 16.80614 -0.021625 0.003643 -0.047789
2.84232 9.37615 22.08469 -0.000904 -0.006953 -0.014211
4.72639 11.40743 16.81871 0.001336 0.027288 -0.032608
6.61324 9.37601 22.08481 0.000656 -0.006612 -0.015403
8.50597 11.37193 16.80621 0.020957 0.003274 -0.049973
10.39330 9.37709 22.08501 0.000108 -0.008252 -0.023053
2.83873 3.27599 19.39529 -0.002327 0.008814 -0.034164
0.94779 1.24890 19.46833 0.000305 -0.004137 -0.016981
6.61630 3.27562 19.39507 0.001462 0.010313 -0.032703
4.72717 1.25103 19.46902 0.000131 -0.004917 -0.022142
10.39367 3.27612 19.39373 0.000522 0.013897 -0.015529
8.50742 1.24921 19.46827 -0.000357 -0.005459 -0.015875
2.83792 7.33543 19.39232 0.003606 0.010915 -0.023683
0.95041 5.31114 19.46928 -0.001696 -0.006945 -0.014770
6.61676 7.33525 19.39228 -0.001942 0.011761 -0.025508
4.72743 5.30705 19.46916 0.000077 -0.003215 -0.025357
10.39415 7.33772 19.39949 -0.002072 0.010584 -0.034675
8.50455 5.31046 19.46908 0.001850 -0.004228 -0.014045
2.83812 11.39625 19.39272 0.002084 0.014971 -0.026919
0.95729 9.36890 19.46922 -0.017197 -0.004058 -0.015574
6.61669 11.39683 19.39248 -0.001710 0.012716 -0.026473
4.72756 9.37089 19.46725 0.000798 -0.009215 -0.023601
10.39401 11.39394 19.39673 -0.000852 0.010489 -0.028679
8.49768 9.36928 19.46872 0.016209 -0.005574 -0.015836
-----------------------------------------------------------------------------------
total drift: -0.001337 -0.000229 0.001561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3755416390 eV
energy without entropy= -665.3755416390 energy(sigma->0) = -665.37554164
d Force = 0.5013894E-02[ 0.895E-03, 0.913E-02] d Energy = 0.5041343E-02-0.274E-04
d Force =-0.1284868E+04[-0.129E+04,-0.128E+04] d Ewald =-0.1284868E+04-0.127E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 32 -------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5656
total energy-change (2. order) : 0.3041892E-01 (-0.3974640E+00)
number of electron 920.0000011 magnetization
augmentation part 141.1981426 magnetization
free energy = -0.635890822310E+03 energy without entropy= -0.635890822310E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.1659741E-01 (-0.1962024E-01)
number of electron 920.0000011 magnetization
augmentation part 141.2078869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
1.1356
free energy = -0.635907419717E+03 energy without entropy= -0.635907419717E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7988
total energy-change (2. order) :-0.5437089E-02 (-0.5580312E-02)
number of electron 920.0000011 magnetization
augmentation part 141.2045096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
0.6960 0.6960
free energy = -0.635912856806E+03 energy without entropy= -0.635912856806E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7221
total energy-change (2. order) : 0.1002350E-04 (-0.4116961E-03)
number of electron 920.0000011 magnetization
augmentation part 141.2045458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
0.9149 0.9149 0.5612
free energy = -0.635912846783E+03 energy without entropy= -0.635912846783E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6853
total energy-change (2. order) : 0.3447537E-03 (-0.8478013E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2044533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.5443 1.5443 0.9428 0.5737
free energy = -0.635912502029E+03 energy without entropy= -0.635912502029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6009
total energy-change (2. order) : 0.9881567E-04 (-0.1480602E-03)
number of electron 920.0000011 magnetization
augmentation part 141.2046049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
1.7047 1.2157 1.2157 1.2949 0.5736
free energy = -0.635912403213E+03 energy without entropy= -0.635912403213E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7921
total energy-change (2. order) :-0.5920291E-04 (-0.4103312E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2042011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.3172 1.5389 1.5389 1.0972 0.8986 0.5691
free energy = -0.635912462416E+03 energy without entropy= -0.635912462416E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5953
total energy-change (2. order) : 0.4682611E-04 (-0.2740975E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2042531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.5716 1.5146 1.5146 1.0111 1.0111 0.5668 0.7761
free energy = -0.635912415590E+03 energy without entropy= -0.635912415590E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7864
total energy-change (2. order) :-0.2817746E-05 (-0.3941898E-05)
number of electron 920.0000011 magnetization
augmentation part 141.2042561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.3923 1.4997 1.4997 1.1130 1.1130 0.9270 0.5663 0.5663
free energy = -0.635912418408E+03 energy without entropy= -0.635912418408E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6479
total energy-change (2. order) : 0.1919310E-05 (-0.4621100E-06)
number of electron 920.0000011 magnetization
augmentation part 141.2042723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.3582 1.5424 1.5424 1.4460 1.4460 0.9915 0.8548 0.5932 0.5532
free energy = -0.635912416489E+03 energy without entropy= -0.635912416489E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7502
total energy-change (2. order) :-0.7724739E-06 (-0.1147088E-06)
number of electron 920.0000011 magnetization
augmentation part 141.2042799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.7909 2.0841 1.4759 1.4759 1.1570 1.1570 0.8682 0.8682 0.5671 0.5671
free energy = -0.635912417261E+03 energy without entropy= -0.635912417261E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5815
total energy-change (2. order) :-0.8377683E-06 (-0.9231326E-07)
number of electron 920.0000011 magnetization
augmentation part 141.2042632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.7940 2.0465 1.5008 1.5008 1.1918 1.1918 0.9888 0.9888 0.8102 0.5558
0.5849
free energy = -0.635912418099E+03 energy without entropy= -0.635912418099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5732
total energy-change (2. order) :-0.1590233E-06 (-0.1039387E-07)
number of electron 920.0000011 magnetization
augmentation part 141.2042740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.7376 2.2120 1.5041 1.5041 1.4671 1.4671 0.9811 0.9811 0.7894 0.7894
0.5658 0.5658
free energy = -0.635912418258E+03 energy without entropy= -0.635912418258E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.3088935E-06 (-0.5878623E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2042708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
3.0265 2.4112 1.5111 1.5111 1.4541 1.4541 0.9384 0.9384 0.9370 0.9370
0.6962 0.5865 0.5572
free energy = -0.635912418567E+03 energy without entropy= -0.635912418567E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 36
--------------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2759043E-06 (-0.2039837E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2042696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
3.6820 2.4592 1.4992 1.4992 1.7130 1.7130 1.2317 1.2317 0.9299 0.9299
0.8204 0.5616 0.5708 0.6233
free energy = -0.635912418843E+03 energy without entropy= -0.635912418843E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.2974411E-06 (-0.1739611E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2042675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
3.9250 2.7489 2.2607 1.5059 1.5059 1.3895 1.3895 1.0017 1.0017 1.0338
0.8772 0.8772 0.5590 0.5802 0.6065
free energy = -0.635912419140E+03 energy without entropy= -0.635912419140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.1259905E-06 (-0.2034522E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2042689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
4.2996 2.7235 2.2171 1.5066 1.5066 1.4148 1.4148 1.1092 1.1092 0.9011
0.9011 0.9055 0.7863 0.5603 0.5714 0.5998
free energy = -0.635912419266E+03 energy without entropy= -0.635912419266E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3383
total energy-change (2. order) :-0.8805364E-07 (-0.7643649E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2042676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
5.0439 2.6648 2.1860 2.1860 1.5048 1.5048 1.4436 1.4436 1.0992 0.9379
0.9379 1.0153 0.7625 0.7625 0.5596 0.5765 0.5999
free energy = -0.635912419354E+03 energy without entropy= -0.635912419354E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
--------------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.7786730E-07 (-0.7738897E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2042675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
4.9526 2.9964 2.6632 2.0379 1.5057 1.5057 1.3811 1.3811 0.9792 0.9792
1.0673 1.0673 0.8440 0.8440 0.5595 0.5764 0.6045 0.6808
free energy = -0.635912419432E+03 energy without entropy= -0.635912419432E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2309
total energy-change (2. order) :-0.2731394E-07 (-0.4637452E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2042677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
5.4875 2.8379 2.8379 1.9372 1.5054 1.5054 1.5046 1.5046 1.2791 1.2791
0.9981 0.9981 0.8919 0.8414 0.8414 0.6227 0.5595 0.5759 0.5905
free energy = -0.635912419459E+03 energy without entropy= -0.635912419459E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.2677552E-07 (-0.4782481E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2042678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
6.4807 3.7529 2.9424 2.1413 2.1413 1.5057 1.5057 1.3876 1.3876 1.1351
1.1351 0.9540 0.9540 0.8575 0.8575 0.7971 0.5594 0.5780 0.5918 0.6219
free energy = -0.635912419486E+03 energy without entropy= -0.635912419486E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2038
total energy-change (2. order) :-0.1855369E-07 (-0.4831298E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2042678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
7.0481 4.5459 2.8269 2.5231 1.9481 1.5065 1.5065 1.4470 1.4470 1.1730
1.1730 0.9925 0.9925 0.9293 0.9293 0.8648 0.7385 0.5594 0.5773 0.6182
0.5920
free energy = -0.635912419505E+03 energy without entropy= -0.635912419505E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.8425559E-08 (-0.3145308E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2042678 magnetization
free energy = -0.635912419513E+03 energy without entropy= -0.635912419513E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0549 2 -92.0590 3 -92.0611 4 -92.0581 5 -92.0652
6 -92.0554 7 -92.0779 8 -92.0572 9 -92.0537 10 -92.0572
11 -92.0571 12 -92.0526 13 -92.0647 14 -92.0532 15 -92.0728
16 -92.0514 17 -92.0476 18 -92.0605 19 -92.0455 20 -92.0637
21 -92.0628 22 -92.0575 23 -92.0599 24 -92.0632 25 -92.0501
26 -92.0610 27 -92.0497 28 -92.0697 29 -92.0636 30 -92.0594
31 -92.0639 32 -92.0693 33 -72.6172 34 -72.6067 35 -72.6068
36 -72.6231 37 -72.6178 38 -72.6071 39 -72.6088 40 -72.6248
41 -72.6190 42 -72.6058 43 -72.6135 44 -72.6214 45 -72.6186
46 -72.6040 47 -72.6122 48 -72.6197 49-112.3121 50-112.2883
51-112.3129 52-112.2846 53-112.3159 54-112.2886 55-112.3134
56-112.2854 57-112.3140 58-112.2902 59-112.3114 60-112.2859
61-112.3175 62-112.2860 63-112.3183 64-112.2890 65-112.3054
66-112.2864 67 -95.9222 68 -95.8219 69 -95.9232 70 -95.8214
71 -95.9226 72 -95.8077 73 -95.9127 74 -95.8206 75 -95.9416
76 -95.8202 77 -95.9136 78 -95.8094 79 -95.9157 80 -95.8180
81 -95.9351 82 -95.8178 83 -95.9154 84 -95.8158 85 -76.3255
86 -76.3265 87 -76.3257 88 -76.3342 89 -76.3326 90 -76.3276
91 -76.3312 92 -76.3290 93 -76.3322 94 -76.3298 95 -76.3195
96 -76.3292 97 -76.3303 98 -76.3329 99 -76.3310 100 -76.3245
101 -76.3238 102 -76.3321
E-fermi : -0.1050 XC(G=0): -4.8025 alpha+bet : -5.1078
Fermi energy: -0.1049567504
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5796 2.00000
2 -74.5719 2.00000
3 -74.5705 2.00000
4 -74.5699 2.00000
5 -74.5661 2.00000
6 -74.5641 2.00000
7 -74.5638 2.00000
8 -74.5605 2.00000
9 -74.5587 2.00000
10 -74.5581 2.00000
11 -74.5569 2.00000
12 -74.5560 2.00000
13 -74.5516 2.00000
14 -74.5508 2.00000
15 -74.5483 2.00000
16 -74.5449 2.00000
17 -39.0326 2.00000
18 -39.0088 2.00000
19 -39.0085 2.00000
20 -38.9705 2.00000
21 -38.9704 2.00000
22 -38.9567 2.00000
23 -38.9563 2.00000
24 -38.8994 2.00000
25 -38.8993 2.00000
26 -38.8990 2.00000
27 -38.8990 2.00000
28 -38.8792 2.00000
29 -38.8790 2.00000
30 -38.8388 2.00000
31 -38.8385 2.00000
32 -38.8381 2.00000
33 -38.8101 2.00000
34 -38.8090 2.00000
35 -38.8070 2.00000
36 -38.8066 2.00000
37 -38.8016 2.00000
38 -38.8015 2.00000
39 -38.7871 2.00000
40 -38.7870 2.00000
41 -38.7854 2.00000
42 -38.7853 2.00000
43 -38.7843 2.00000
44 -38.7838 2.00000
45 -38.7800 2.00000
46 -38.7691 2.00000
47 -38.7656 2.00000
48 -38.7648 2.00000
49 -38.7644 2.00000
50 -38.7626 2.00000
51 -38.7626 2.00000
52 -38.7588 2.00000
53 -38.7554 2.00000
54 -38.7490 2.00000
55 -38.7489 2.00000
56 -38.7407 2.00000
57 -38.7403 2.00000
58 -38.7402 2.00000
59 -38.7400 2.00000
60 -38.7212 2.00000
61 -38.6351 2.00000
62 -38.6049 2.00000
63 -38.6033 2.00000
64 -38.5728 2.00000
65 -24.3224 2.00000
66 -24.3090 2.00000
67 -24.3088 2.00000
68 -24.3078 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.46754
E6 (eV) : -16.7132
E8 (eV) : -12.7543
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 494392.28362494427.37472************ 0.00302 -8.45450 -1.01854
Hartree513986.52741514037.32152************ 0.00393 -5.88561 -0.44805
E(xc) -4070.44033 -4069.72447 -4079.65643 -0.00001 -0.05219 -0.00271
Local ************************************ -0.00699 14.03611 1.42570
n-local 5147.41819 5126.45258 5210.78086 -0.00004 1.25361 -0.00360
augment 2635.26139 2651.91980 2611.06448 -0.00006 -0.60228 -0.01753
Kinetic 12342.61150 12430.85408 12494.89197 -0.00026 -0.70502 0.00708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.17183 -29.96644 -20.56205 -0.00000 -0.00674 0.00012
-------------------------------------------------------------------------------------
Total -33.46812 14.17602 -4.68507 -0.00040 -0.41661 -0.05752
in kB -11.93976 5.05730 -1.67140 -0.00014 -0.14863 -0.02052
external pressure = -2.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.102E+00 -.425E+01 -.847E+03 -.104E+00 0.482E+01 0.843E+03 0.222E-02 -.571E+00 0.339E+01 0.680E-07 0.782E-06 -.640E-05
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-----------------------------------------------------------------------------------------------
-.555E+01 -.169E+00 0.935E+00 0.451E-12 -.441E-12 -.133E-10 0.555E+01 0.169E+00 -.933E+00 -.106E-04 0.410E-06 -.669E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71585 1.52759 10.37371 0.020268 0.004719 0.018137
1.88263 0.00326 10.38528 -0.006220 0.007103 0.014754
4.72213 1.52433 13.53109 -0.010499 0.000085 -0.000024
1.89697 0.01068 13.53507 0.019687 -0.006263 -0.000613
10.38187 1.52932 10.39420 0.017018 -0.007936 0.033736
7.55856 0.00272 10.38168 0.015809 0.009958 0.020929
10.38909 1.52765 13.54944 -0.004264 -0.001372 0.018587
7.54057 0.01022 13.53193 0.006845 -0.001846 -0.005115
4.71855 4.57293 10.37404 0.011675 -0.007274 0.009983
1.88662 3.05125 10.38427 -0.014389 -0.003221 0.017879
4.72004 4.58019 13.52758 0.000949 -0.002207 -0.006261
1.89844 3.04804 13.53064 0.025262 0.003360 -0.002321
10.38389 4.56903 10.39436 0.010950 0.020166 0.032291
7.55766 3.05158 10.38058 0.018502 -0.005997 0.019971
10.38749 4.57321 13.54891 0.004880 0.001748 0.014721
7.53690 3.04818 13.52748 0.014256 0.002184 -0.007507
4.72337 7.61691 10.37124 0.001688 0.001384 0.008114
1.87701 6.09691 10.38610 0.011492 -0.005957 0.016564
4.71628 7.62241 13.51324 0.019371 -0.003510 -0.017518
1.89631 6.09045 13.53921 0.009186 0.004078 0.004905
10.38772 7.61588 10.39341 -0.000580 0.008727 0.034751
7.55923 6.09702 10.38261 0.012693 -0.003440 0.026369
10.38464 7.61829 13.54585 0.023724 -0.000656 0.006760
7.54536 6.09112 13.53639 -0.006243 -0.001245 -0.002365
4.72199 10.66323 10.37232 0.004106 0.001437 0.006309
1.87123 9.13944 10.38555 0.028898 0.002167 0.022690
4.71741 10.65379 13.51832 0.013626 0.005912 -0.012723
1.89606 9.14169 13.54192 0.000259 -0.001133 0.011154
10.38636 10.66655 10.39389 0.003792 -0.021129 0.032553
7.55955 9.13954 10.38290 0.010748 -0.000459 0.032987
10.38577 10.66163 13.54692 0.016431 0.000139 0.009520
7.54937 9.14134 13.54005 -0.016663 0.001018 0.000283
0.92377 1.52834 11.96255 -0.022163 0.000061 0.024510
3.75686 0.00460 11.95239 -0.020639 0.003781 -0.006141
6.58357 1.52703 11.94841 -0.002140 0.003806 0.018714
9.41990 0.00632 11.97200 -0.017702 -0.007383 -0.003906
0.92327 4.57152 11.96591 -0.022515 0.000221 0.011612
3.75924 3.05052 11.95569 -0.024552 -0.002218 -0.017826
6.58530 4.57439 11.95168 -0.006078 -0.008935 0.008690
9.41874 3.04987 11.97342 -0.014662 0.003102 -0.015142
0.92167 7.61704 11.97262 -0.021099 0.001011 -0.016062
3.75413 6.09581 11.94825 -0.014634 -0.000730 0.006573
6.58973 7.61837 11.95719 -0.011959 -0.003007 -0.021085
9.42126 6.09421 11.96979 -0.020093 0.007071 0.013833
0.92231 10.66381 11.97022 -0.021844 -0.001249 -0.004555
3.75157 9.13990 11.94279 -0.011898 -0.000383 0.013813
6.58820 10.66091 11.95539 -0.010355 0.008139 -0.006621
9.42223 9.14052 11.96761 -0.020837 -0.002953 0.026516
2.84081 1.25850 18.15488 0.002355 -0.006189 0.018942
0.95155 3.27770 20.69838 -0.009701 -0.001901 0.013837
6.61471 1.25871 18.15483 -0.002967 -0.007227 0.020486
4.72736 3.27936 20.69839 0.000272 0.001983 0.007768
10.39335 1.26238 18.15495 0.000334 -0.018985 0.018049
8.50346 3.27801 20.69892 0.009683 -0.002043 0.011942
2.83835 5.32050 18.15428 -0.001702 -0.016509 0.025505
0.95172 7.33777 20.69989 -0.012746 -0.003247 0.011505
6.61656 5.32021 18.15467 0.002175 -0.015142 0.025206
4.72730 7.33923 20.69506 0.000254 0.004832 0.011480
10.39397 5.31741 18.15670 -0.000691 -0.001355 0.006483
8.50358 7.33812 20.69941 0.012318 -0.003686 0.012631
2.83547 9.37924 18.15218 -0.010527 -0.010376 0.035782
0.95127 11.39891 20.69875 -0.010962 0.004249 0.013515
6.61881 9.37939 18.15321 0.011960 -0.010914 0.032903
4.72734 11.39671 20.69612 0.000080 -0.008934 0.009581
10.39485 9.38001 18.15813 -0.002133 -0.012753 -0.010344
8.50393 11.39834 20.69859 0.010852 0.004742 0.013625
0.94527 3.26599 16.80979 -0.041525 0.017921 -0.032059
2.83639 1.25691 22.07977 0.003167 -0.009062 -0.013631
4.72561 3.25161 16.80471 0.002664 0.005175 -0.050344
6.61847 1.25678 22.07941 -0.002887 -0.008941 -0.013443
8.51081 3.26370 16.80896 0.039118 0.018262 -0.033741
10.39386 1.25644 22.08598 -0.000294 -0.007603 -0.027879
0.95029 7.32775 16.80141 -0.008249 0.018393 -0.056253
2.83864 5.31577 22.08083 0.001728 -0.007067 -0.014507
4.72733 7.30379 16.82166 -0.000355 0.005487 -0.002622
6.61662 5.31601 22.08078 -0.001855 -0.007421 -0.015045
8.50409 7.32504 16.80241 0.009919 0.018847 -0.061018
10.39351 5.31746 22.08472 0.000027 -0.010027 -0.025583
0.94966 11.36450 16.80252 -0.023889 0.004934 -0.043034
2.84217 9.37683 22.08175 -0.000204 -0.007897 -0.015925
4.72638 11.40410 16.81597 0.001260 0.032485 -0.028626
6.61342 9.37670 22.08182 -0.000095 -0.007637 -0.016863
8.50582 11.36937 16.80261 0.023326 0.004535 -0.045181
10.39329 9.37768 22.08162 0.000117 -0.008984 -0.022038
2.83866 3.27622 19.39158 -0.001440 0.005773 -0.020237
0.94793 1.24888 19.46436 0.000158 -0.001489 0.000328
6.61634 3.27592 19.39142 0.000734 0.006443 -0.019201
4.72713 1.25101 19.46476 0.000609 -0.001255 -0.000783
10.39370 3.27634 19.39104 0.000501 0.011272 -0.011313
8.50734 1.24917 19.46431 -0.000715 -0.002703 0.001060
2.83827 7.33574 19.38885 -0.000649 0.007210 -0.011662
0.95049 5.31107 19.46551 -0.003191 -0.003398 0.001094
6.61645 7.33562 19.38875 0.002053 0.007303 -0.012965
4.72743 5.30713 19.46470 -0.000145 -0.002023 -0.002554
10.39411 7.33793 19.39648 -0.001684 0.007976 -0.028129
8.50448 5.31044 19.46530 0.003410 -0.000953 0.001866
2.83822 11.39663 19.38919 0.000314 0.010850 -0.014250
0.95728 9.36892 19.46546 -0.020188 -0.001539 -0.000403
6.61659 11.39708 19.38897 0.000008 0.010190 -0.013863
4.72764 9.37070 19.46261 -0.000036 -0.004667 0.000909
10.39401 11.39430 19.39374 -0.000672 0.005074 -0.023158
8.49763 9.36927 19.46492 0.020017 -0.002882 -0.000267
-----------------------------------------------------------------------------------
total drift: -0.001234 -0.000259 0.001647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3799640536 eV
energy without entropy= -665.3799640536 energy(sigma->0) = -665.37996405
d Force = 0.4403089E-02[ 0.325E-02, 0.556E-02] d Energy = 0.4422415E-02-0.193E-04
d Force =-0.4935235E+03[-0.494E+03,-0.493E+03] d Ewald =-0.4935235E+03 0.469E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004422 1 .order -0.004403 -0.005555 -0.003251
(g-gl).g = 0.716E-02 g.g = 0.821E-02 gl.gl = 0.100E-01
g(Force) = 0.821E-02 g(Stress)= 0.000E+00 ortho = 0.752E-03
gamma = 0.71654
trial = 0.63496
opt step = 1.43914 (harmonic = 1.53086) maximal distance =0.01307760
next E = -665.382062 (d E = -0.00652)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 33 -------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5616
total energy-change (2. order) : 0.4918635E-01 (-0.6375689E+00)
number of electron 920.0000011 magnetization
augmentation part 141.1955969 magnetization
free energy = -0.635863233158E+03 energy without entropy= -0.635863233158E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6636
total energy-change (2. order) :-0.2654893E-01 (-0.3138661E-01)
number of electron 920.0000011 magnetization
augmentation part 141.2099114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
1.1398
free energy = -0.635889782092E+03 energy without entropy= -0.635889782092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8001
total energy-change (2. order) :-0.8815023E-02 (-0.9048466E-02)
number of electron 920.0000011 magnetization
augmentation part 141.2049753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
0.6955 0.6955
free energy = -0.635898597115E+03 energy without entropy= -0.635898597115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7199
total energy-change (2. order) : 0.2019615E-04 (-0.6593880E-03)
number of electron 920.0000011 magnetization
augmentation part 141.2048231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
0.9073 0.9073 0.5624
free energy = -0.635898576919E+03 energy without entropy= -0.635898576919E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6877
total energy-change (2. order) : 0.5496131E-03 (-0.1360556E-03)
number of electron 920.0000011 magnetization
augmentation part 141.2046873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.5406 1.5406 0.9437 0.5743
free energy = -0.635898027306E+03 energy without entropy= -0.635898027306E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5989
total energy-change (2. order) : 0.1752705E-03 (-0.2394410E-03)
number of electron 920.0000011 magnetization
augmentation part 141.2048715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
1.6839 1.2096 1.2096 1.3130 0.5746
free energy = -0.635897852036E+03 energy without entropy= -0.635897852036E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7858
total energy-change (2. order) :-0.9798040E-04 (-0.6776001E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2043101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.3171 1.5356 1.5356 1.1000 0.9004 0.5698
free energy = -0.635897950016E+03 energy without entropy= -0.635897950016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5999
total energy-change (2. order) : 0.8054574E-04 (-0.4590812E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2043617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
2.5654 1.5095 1.5095 1.0084 1.0084 0.5678 0.7884
free energy = -0.635897869470E+03 energy without entropy= -0.635897869470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7763
total energy-change (2. order) :-0.3966052E-05 (-0.6050021E-05)
number of electron 920.0000011 magnetization
augmentation part 141.2043822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.3879 1.4989 1.4989 1.1178 1.1178 0.9278 0.5719 0.5719
free energy = -0.635897873436E+03 energy without entropy= -0.635897873436E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6583
total energy-change (2. order) : 0.2453016E-05 (-0.6826159E-06)
number of electron 920.0000011 magnetization
augmentation part 141.2043992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.3451 1.5392 1.5392 1.4496 1.4496 0.9825 0.8526 0.5563 0.5985
free energy = -0.635897870983E+03 energy without entropy= -0.635897870983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7640
total energy-change (2. order) :-0.1105363E-05 (-0.1655201E-06)
number of electron 920.0000011 magnetization
augmentation part 141.2044077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
2.8016 2.0939 1.4750 1.4750 1.1597 1.1597 0.8683 0.8683 0.5697 0.5697
free energy = -0.635897872089E+03 energy without entropy= -0.635897872089E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5939
total energy-change (2. order) :-0.1286462E-05 (-0.1565814E-06)
number of electron 920.0000011 magnetization
augmentation part 141.2043889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.7990 2.0356 1.5008 1.5008 1.2027 1.2027 0.9742 0.9742 0.8094 0.5579
0.5879
free energy = -0.635897873375E+03 energy without entropy= -0.635897873375E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5872
total energy-change (2. order) :-0.1949520E-06 (-0.1688836E-07)
number of electron 920.0000011 magnetization
augmentation part 141.2044030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
2.7149 2.1464 1.5033 1.5033 1.4907 1.4907 0.9783 0.9783 0.7762 0.7762
0.5673 0.5673
free energy = -0.635897873570E+03 energy without entropy= -0.635897873570E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5241
total energy-change (2. order) :-0.4411559E-06 (-0.1131820E-07)
number of electron 920.0000011 magnetization
augmentation part 141.2044003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
2.9662 2.4193 1.5105 1.5105 1.4649 1.4649 0.8984 0.8984 0.9363 0.9363
0.6736 0.5940 0.5585
free energy = -0.635897874011E+03 energy without entropy= -0.635897874011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.4387257E-06 (-0.3691136E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2043988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
3.6611 2.4727 1.5017 1.5017 1.7019 1.7019 1.2025 1.2025 0.9294 0.9294
0.8179 0.5662 0.5697 0.6303
free energy = -0.635897874450E+03 energy without entropy= -0.635897874450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
--------------------------------------------
eigenvalue-minimisations : 3554
total energy-change (2. order) :-0.4864560E-06 (-0.2381920E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2043964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
3.7752 2.7175 2.2508 1.5072 1.5072 1.3829 1.3829 0.9935 0.9935 1.0113
0.8862 0.8862 0.5613 0.5819 0.6087
free energy = -0.635897874936E+03 energy without entropy= -0.635897874936E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
--------------------------------------------
eigenvalue-minimisations : 4291
total energy-change (2. order) :-0.2089801E-06 (-0.2820440E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2043980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
4.1385 2.7289 2.2032 1.5087 1.5087 1.3998 1.3998 1.0795 1.0795 0.9132
0.9132 0.8889 0.7269 0.6069 0.5660 0.5660
free energy = -0.635897875145E+03 energy without entropy= -0.635897875145E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3347
total energy-change (2. order) :-0.1361186E-06 (-0.7979550E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2043961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
4.7659 2.6987 2.0517 2.0517 1.5061 1.5061 1.4687 1.4687 1.1966 0.9468
0.9468 0.9614 0.7406 0.7406 0.5623 0.5775 0.6060
free energy = -0.635897875282E+03 energy without entropy= -0.635897875282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3223
total energy-change (2. order) :-0.1499284E-06 (-0.1145518E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2043967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
4.6363 3.1221 2.6505 2.0079 1.5071 1.5071 1.3651 1.3651 0.9810 0.9810
1.0733 1.0733 0.8308 0.8308 0.6559 0.5625 0.5753 0.6037
free energy = -0.635897875431E+03 energy without entropy= -0.635897875431E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2581
total energy-change (2. order) :-0.4735193E-07 (-0.6331982E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2043969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
5.1823 2.9075 2.7555 1.9463 1.5070 1.5070 1.4343 1.4343 1.1682 1.1682
1.0504 1.0504 0.8418 0.8418 0.8016 0.6231 0.5624 0.5756 0.5853
free energy = -0.635897875479E+03 energy without entropy= -0.635897875479E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2387
total energy-change (2. order) :-0.3699097E-07 (-0.6012219E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2043967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
5.9773 3.1154 3.0627 1.5067 1.5067 2.0521 1.3718 1.3718 1.5337 1.5337
1.0982 0.9553 0.9553 0.8575 0.8575 0.7468 0.6212 0.5619 0.5831 0.5831
free energy = -0.635897875516E+03 energy without entropy= -0.635897875516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2194
total energy-change (2. order) :-0.2620800E-07 (-0.5013854E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2043968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
6.6177 4.1950 2.9350 2.4538 1.5080 1.5080 1.8387 1.4269 1.4269 1.1826
1.1826 1.0180 1.0180 0.9002 0.9002 0.8396 0.6922 0.6165 0.5620 0.5786
0.5786
free energy = -0.635897875542E+03 energy without entropy= -0.635897875542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1853
total energy-change (2. order) :-0.1493027E-07 (-0.3319056E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2043968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
7.6092 4.4582 2.6314 2.6314 1.5065 1.5065 1.8097 1.4830 1.4830 1.4045
1.4045 0.9661 0.9661 0.9873 0.9873 0.8159 0.7397 0.6752 0.6135 0.5619
0.5762 0.5762
free energy = -0.635897875557E+03 energy without entropy= -0.635897875557E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1793
total energy-change (2. order) :-0.9706127E-08 (-0.2882614E-09)
number of electron 920.0000011 magnetization
augmentation part 141.2043968 magnetization
free energy = -0.635897875567E+03 energy without entropy= -0.635897875567E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0491 2 -92.0534 3 -92.0547 4 -92.0523 5 -92.0627
6 -92.0503 7 -92.0687 8 -92.0519 9 -92.0474 10 -92.0517
11 -92.0514 12 -92.0466 13 -92.0611 14 -92.0475 15 -92.0650
16 -92.0467 17 -92.0411 18 -92.0551 19 -92.0396 20 -92.0574
21 -92.0571 22 -92.0532 23 -92.0550 24 -92.0565 25 -92.0435
26 -92.0561 27 -92.0440 28 -92.0629 29 -92.0587 30 -92.0556
31 -92.0577 32 -92.0617 33 -72.6108 34 -72.6007 35 -72.5995
36 -72.6173 37 -72.6116 38 -72.6016 39 -72.6020 40 -72.6194
41 -72.6134 42 -72.5994 43 -72.6083 44 -72.6152 45 -72.6127
46 -72.5975 47 -72.6062 48 -72.6133 49-112.3088 50-112.2959
51-112.3099 52-112.2933 53-112.3132 54-112.2960 55-112.3098
56-112.2934 57-112.3101 58-112.2975 59-112.3106 60-112.2940
61-112.3132 62-112.2937 63-112.3133 64-112.2971 65-112.3066
66-112.2940 67 -95.9167 68 -95.8293 69 -95.9179 70 -95.8286
71 -95.9168 72 -95.8195 73 -95.9085 74 -95.8284 75 -95.9339
76 -95.8280 77 -95.9094 78 -95.8202 79 -95.9108 80 -95.8261
81 -95.9285 82 -95.8260 83 -95.9103 84 -95.8252 85 -76.3298
86 -76.3290 87 -76.3294 88 -76.3420 89 -76.3392 90 -76.3305
91 -76.3368 92 -76.3326 93 -76.3384 94 -76.3363 95 -76.3222
96 -76.3328 97 -76.3353 98 -76.3370 99 -76.3361 100 -76.3301
101 -76.3282 102 -76.3359
E-fermi : -0.1101 XC(G=0): -4.8016 alpha+bet : -5.1078
Fermi energy: -0.1100717098
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5738 2.00000
2 -74.5661 2.00000
3 -74.5646 2.00000
4 -74.5638 2.00000
5 -74.5602 2.00000
6 -74.5581 2.00000
7 -74.5578 2.00000
8 -74.5544 2.00000
9 -74.5530 2.00000
10 -74.5521 2.00000
11 -74.5508 2.00000
12 -74.5494 2.00000
13 -74.5456 2.00000
14 -74.5448 2.00000
15 -74.5416 2.00000
16 -74.5387 2.00000
17 -39.0269 2.00000
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19 -39.0027 2.00000
20 -38.9647 2.00000
21 -38.9646 2.00000
22 -38.9508 2.00000
23 -38.9503 2.00000
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25 -38.8935 2.00000
26 -38.8932 2.00000
27 -38.8931 2.00000
28 -38.8734 2.00000
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30 -38.8331 2.00000
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32 -38.8322 2.00000
33 -38.8042 2.00000
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35 -38.8011 2.00000
36 -38.8007 2.00000
37 -38.7957 2.00000
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52 -38.7526 2.00000
53 -38.7494 2.00000
54 -38.7431 2.00000
55 -38.7431 2.00000
56 -38.7347 2.00000
57 -38.7344 2.00000
58 -38.7344 2.00000
59 -38.7341 2.00000
60 -38.7153 2.00000
61 -38.6292 2.00000
62 -38.5990 2.00000
63 -38.5974 2.00000
64 -38.5669 2.00000
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68 -24.3107 2.00000
69 -24.3105 2.00000
70 -24.3063 2.00000
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78 -24.2123 2.00000
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80 -24.1955 2.00000
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86 -24.1475 2.00000
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90 -24.1443 2.00000
91 -24.1440 2.00000
92 -24.1398 2.00000
93 -24.1396 2.00000
94 -24.1351 2.00000
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96 -24.1346 2.00000
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100 -24.1248 2.00000
101 -24.1247 2.00000
102 -24.1239 2.00000
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104 -24.1233 2.00000
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106 -24.1223 2.00000
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124 -24.0957 2.00000
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127 -24.0947 2.00000
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129 -24.0929 2.00000
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132 -24.0853 2.00000
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134 -24.0849 2.00000
135 -24.0845 2.00000
136 -24.0843 2.00000
137 -24.0837 2.00000
138 -24.0834 2.00000
139 -24.0832 2.00000
140 -24.0824 2.00000
141 -24.0819 2.00000
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145 -24.0801 2.00000
146 -24.0781 2.00000
147 -24.0780 2.00000
148 -24.0757 2.00000
149 -24.0751 2.00000
150 -24.0732 2.00000
151 -24.0721 2.00000
152 -24.0674 2.00000
153 -24.0674 2.00000
154 -24.0640 2.00000
155 -20.5732 2.00000
156 -19.9526 2.00000
157 -19.9524 2.00000
158 -19.8465 2.00000
159 -19.8431 2.00000
160 -19.4083 2.00000
161 -19.4068 2.00000
162 -19.4053 2.00000
163 -19.4045 2.00000
164 -18.7392 2.00000
165 -18.7375 2.00000
166 -18.7372 2.00000
167 -18.7366 2.00000
168 -18.7281 2.00000
169 -18.7255 2.00000
170 -18.5833 2.00000
171 -18.5820 2.00000
172 -18.1754 2.00000
173 -15.7692 2.00000
174 -15.5428 2.00000
175 -15.5277 2.00000
176 -15.5256 2.00000
177 -15.4783 2.00000
178 -15.4648 2.00000
179 -15.4170 2.00000
180 -15.3764 2.00000
181 -15.3757 2.00000
182 -15.3497 2.00000
183 -15.3411 2.00000
184 -15.3371 2.00000
185 -15.3287 2.00000
186 -15.3259 2.00000
187 -15.3245 2.00000
188 -15.2193 2.00000
189 -15.2168 2.00000
190 -15.2145 2.00000
191 -15.2116 2.00000
192 -14.6218 2.00000
193 -14.6218 2.00000
194 -14.5457 2.00000
195 -14.5456 2.00000
196 -13.9095 2.00000
197 -13.9094 2.00000
198 -13.9094 2.00000
199 -13.9093 2.00000
200 -13.8047 2.00000
201 -13.5259 2.00000
202 -13.5257 2.00000
203 -13.4660 2.00000
204 -13.4653 2.00000
205 -13.4011 2.00000
206 -13.2267 2.00000
207 -13.2265 2.00000
208 -13.2264 2.00000
209 -13.2262 2.00000
210 -13.2031 2.00000
211 -13.1329 2.00000
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214 -13.1179 2.00000
215 -13.0246 2.00000
216 -13.0245 2.00000
217 -12.9292 2.00000
218 -12.9290 2.00000
219 -12.8900 2.00000
220 -12.8894 2.00000
221 -12.8677 2.00000
222 -12.8668 2.00000
223 -12.0067 2.00000
224 -12.0059 2.00000
225 -12.0031 2.00000
226 -12.0024 2.00000
227 -11.7634 2.00000
228 -11.7586 2.00000
229 -11.7283 2.00000
230 -11.7280 2.00000
231 -11.5401 2.00000
232 -11.3012 2.00000
233 -11.3003 2.00000
234 -11.2999 2.00000
235 -11.2995 2.00000
236 -10.6373 2.00000
237 -10.6372 2.00000
238 -10.5548 2.00000
239 -10.5546 2.00000
240 -9.3643 2.00000
241 -7.2649 2.00000
242 -7.1000 2.00000
243 -7.0998 2.00000
244 -7.0509 2.00000
245 -6.9520 2.00000
246 -6.9517 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.48437
E6 (eV) : -16.7231
E8 (eV) : -12.7613
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 495026.43116495048.82423************ 0.00982 -13.52671 -1.40487
Hartree514616.34677514661.22617************ 0.00666 -8.82424 -0.54656
E(xc) -4070.49714 -4069.80104 -4079.70861 0.00000 -0.06680 -0.00276
Local ************************************ -0.01634 21.98558 1.91429
n-local 5147.75483 5126.46662 5210.86963 0.00024 1.35401 -0.03740
augment 2635.26367 2651.87356 2611.04448 -0.00004 -0.70262 -0.01460
Kinetic 12342.58066 12431.24489 12495.48272 -0.00046 -0.70836 -0.01949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.18953 -29.98353 -20.59129 -0.00000 -0.00795 0.00010
-------------------------------------------------------------------------------------
Total -33.16282 14.28810 -4.17696 -0.00013 -0.49708 -0.11128
in kB -11.83084 5.09728 -1.49013 -0.00005 -0.17733 -0.03970
external pressure = -2.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.688E+00 -.214E+01 -.382E+04 -.681E+00 0.224E+01 0.383E+04 -.147E-01 -.916E-01 -.130E+02 0.181E-05 -.289E-06 -.294E-05
0.353E+01 0.653E+01 -.606E+03 -.376E+01 -.708E+01 0.593E+03 0.235E+00 0.539E+00 0.131E+02 -.347E-06 -.680E-06 0.356E-05
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0.117E+01 0.775E+01 -.615E+03 -.121E+01 -.841E+01 0.602E+03 0.412E-01 0.639E+00 0.129E+02 0.136E-06 -.344E-06 0.676E-05
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0.766E+00 -.363E+01 0.138E+03 -.807E+00 0.369E+01 -.139E+03 0.803E-01 -.321E-01 0.185E+01 -.332E-06 0.156E-05 0.578E-05
0.547E-01 0.107E+01 -.220E+04 -.549E-01 -.108E+01 0.221E+04 0.650E-04 0.141E-02 -.171E+01 -.189E-07 -.312E-06 -.249E-05
0.459E+00 -.267E+01 0.138E+03 -.458E+00 0.271E+01 -.140E+03 -.110E-01 -.175E-01 0.180E+01 0.334E-06 0.140E-05 0.599E-05
-.406E+00 0.858E+00 -.220E+04 0.409E+00 -.866E+00 0.221E+04 -.250E-03 0.494E-03 -.170E+01 0.106E-05 -.131E-06 -.150E-05
-.313E+00 -.658E+01 0.137E+03 0.317E+00 0.666E+01 -.139E+03 -.534E-02 -.797E-01 0.190E+01 -.318E-07 0.146E-05 0.583E-05
0.427E+00 0.844E+00 -.220E+04 -.431E+00 -.852E+00 0.221E+04 0.432E-03 -.320E-04 -.170E+01 -.110E-05 -.167E-06 -.137E-05
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0.639E+00 -.669E+01 0.138E+03 -.629E+00 0.678E+01 -.140E+03 -.352E-01 -.897E-01 0.183E+01 0.162E-06 0.135E-05 0.617E-05
0.805E-01 0.107E+01 -.220E+04 -.820E-01 -.108E+01 0.221E+04 0.216E-02 0.160E-02 -.170E+01 0.989E-06 -.968E-07 -.127E-05
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0.399E+00 -.384E+01 -.846E+03 -.400E+00 0.434E+01 0.843E+03 0.179E-03 -.504E+00 0.345E+01 0.471E-07 0.113E-06 -.267E-05
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0.147E-01 -.393E+01 -.848E+03 -.178E-01 0.443E+01 0.844E+03 0.359E-02 -.492E+00 0.333E+01 -.603E-07 0.256E-06 -.301E-05
0.329E+00 0.248E+01 -.926E+03 -.437E+00 -.260E+01 0.929E+03 0.107E+00 0.119E+00 -.339E+01 -.416E-06 -.711E-07 -.308E-05
0.402E+00 -.408E+01 -.845E+03 -.444E+00 0.463E+01 0.842E+03 0.360E-01 -.545E+00 0.342E+01 -.131E-06 0.144E-06 -.261E-05
0.441E+00 0.221E+01 -.927E+03 -.436E+00 -.236E+01 0.930E+03 -.104E-01 0.151E+00 -.342E+01 0.232E-06 -.304E-07 -.308E-05
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0.151E+00 -.362E+01 -.849E+03 -.151E+00 0.405E+01 0.845E+03 -.160E-02 -.422E+00 0.343E+01 0.407E-09 0.417E-06 -.295E-05
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0.492E+00 -.358E+01 -.846E+03 -.518E+00 0.402E+01 0.842E+03 0.243E-01 -.432E+00 0.340E+01 0.143E-07 0.380E-06 -.254E-05
0.184E+01 0.231E+01 -.928E+03 -.204E+01 -.244E+01 0.931E+03 0.171E+00 0.130E+00 -.351E+01 -.210E-06 -.382E-07 -.305E-05
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0.150E+00 0.225E+01 -.924E+03 -.188E+00 -.238E+01 0.927E+03 0.376E-01 0.138E+00 -.326E+01 0.175E-07 0.207E-07 -.289E-05
0.922E-01 -.448E+01 -.847E+03 -.943E-01 0.512E+01 0.844E+03 0.169E-02 -.636E+00 0.343E+01 -.286E-07 -.122E-06 -.288E-05
-.206E+01 0.237E+01 -.927E+03 0.231E+01 -.250E+01 0.930E+03 -.221E+00 0.135E+00 -.347E+01 0.218E-06 -.566E-07 -.298E-05
-----------------------------------------------------------------------------------------------
-.544E+01 -.285E+00 0.548E+00 -.286E-12 -.369E-13 0.466E-11 0.544E+01 0.284E+00 -.546E+00 -.422E-05 0.496E-05 -.111E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71796 1.52778 10.38072 -0.003049 0.002671 -0.011509
1.88162 0.00365 10.38950 0.005454 0.000146 0.003077
4.72134 1.52366 13.53712 -0.008006 0.011231 -0.019550
1.89792 0.01068 13.53902 -0.001256 -0.005904 -0.007251
10.38378 1.52896 10.40151 -0.003044 -0.007973 -0.033105
7.55830 0.00287 10.38611 0.013098 0.013872 0.006816
10.38833 1.52759 13.55572 -0.007684 0.001712 -0.036541
7.54072 0.01104 13.53579 0.010232 -0.017841 -0.002604
4.71935 4.57248 10.37948 0.001076 -0.004565 -0.001314
1.88421 3.05108 10.38755 0.012675 -0.000245 0.014127
4.71995 4.58146 13.53249 -0.001332 -0.025622 -0.012406
1.90027 3.04812 13.53400 -0.005683 0.002281 -0.005297
10.38480 4.56992 10.40064 0.000452 0.020005 -0.015739
7.55707 3.05151 10.38416 0.016330 -0.007149 0.017880
10.38736 4.57329 13.55447 -0.003677 -0.005588 -0.023712
7.53694 3.04797 13.53033 0.024668 0.006808 0.010011
4.72158 7.61677 10.37398 0.014786 0.000534 0.024987
1.87839 6.09650 10.39188 -0.002890 0.000601 -0.009083
4.71707 7.62265 13.51617 0.016248 -0.006035 -0.009868
1.89576 6.09032 13.54425 0.007204 0.005988 -0.013409
10.38653 7.61623 10.39728 0.009113 0.008300 0.027667
7.55959 6.09684 10.38835 0.007633 -0.009269 -0.005350
10.38576 7.61826 13.54962 0.006179 -0.002519 0.008337
7.54551 6.09000 13.54156 -0.012632 0.020682 -0.022685
4.72126 10.66362 10.37601 0.008293 0.001882 0.013055
1.87429 9.13960 10.39250 -0.005498 -0.000415 -0.015361
4.71796 10.65295 13.52177 0.008616 0.020874 -0.006893
1.89425 9.14174 13.54800 0.013629 -0.002309 -0.018511
10.38603 10.66566 10.39877 0.005580 -0.020529 0.008242
7.56042 9.13963 10.38963 0.002990 0.002626 -0.011596
10.38642 10.66163 13.55140 0.002204 0.006221 -0.006191
7.54950 9.14183 13.54617 -0.028548 -0.009638 -0.035162
0.92353 1.52829 11.96576 -0.011954 0.003219 0.094960
3.75620 0.00493 11.95700 -0.004011 -0.011160 -0.007963
6.58387 1.52709 11.95390 -0.008675 0.003388 0.003100
9.41936 0.00592 11.97454 -0.002976 -0.001436 0.072087
0.92285 4.57160 11.96936 -0.009199 -0.005863 0.064432
3.75834 3.05037 11.95990 -0.000711 0.004684 -0.003171
6.58537 4.57411 11.95659 -0.009206 -0.004943 0.003337
9.41822 3.05001 11.97508 -0.000422 0.001374 0.083520
0.92084 7.61707 11.97635 0.001875 -0.001247 0.009695
3.75398 6.09538 11.95315 -0.008761 0.016678 0.000638
6.58962 7.61821 11.95975 -0.011407 -0.000881 0.045262
9.42075 6.09464 11.97362 -0.005460 -0.000787 0.058753
0.92166 10.66374 11.97388 -0.003774 0.003968 0.031035
3.75169 9.14016 11.94742 -0.011272 -0.010284 0.021117
6.58812 10.66127 11.95917 -0.009795 0.002540 0.021228
9.42182 9.14033 11.97221 -0.007216 0.000782 0.054426
2.84137 1.26076 18.15215 -0.006287 -0.007921 -0.013043
0.95067 3.27813 20.69471 0.000553 -0.002378 0.003802
6.61418 1.26086 18.15211 0.005441 -0.008112 -0.010940
4.72729 3.27969 20.69420 0.001235 0.003288 0.001715
10.39335 1.26457 18.15190 0.000501 -0.022159 -0.008758
8.50443 3.27843 20.69512 -0.001615 -0.002316 0.002917
2.83854 5.32243 18.15171 -0.004779 -0.019226 -0.008334
0.95209 7.33808 20.69641 -0.016360 -0.002765 -0.000428
6.61640 5.32229 18.15220 0.005241 -0.019351 -0.009632
4.72738 7.33969 20.69035 -0.000710 0.005575 0.010539
10.39398 5.31999 18.15327 -0.000668 -0.000744 -0.014184
8.50317 7.33840 20.69595 0.016802 -0.002736 0.000980
2.83510 9.38148 18.15003 -0.008233 -0.012072 -0.001729
0.95099 11.39931 20.69519 -0.008064 0.005417 0.002358
6.61919 9.38156 18.15117 0.010057 -0.012013 -0.006498
4.72735 11.39715 20.69158 -0.000005 -0.009987 0.007035
10.39488 9.38217 18.15384 -0.002595 -0.015494 -0.022742
8.50425 11.39878 20.69499 0.007947 0.005251 0.002910
0.94521 3.26195 16.80596 -0.043678 0.022334 -0.027167
2.83615 1.25771 22.07607 0.004520 -0.010197 -0.015672
4.72554 3.24880 16.80004 0.002879 0.006954 -0.044146
6.61873 1.25758 22.07570 -0.004398 -0.010226 -0.015682
8.51090 3.25959 16.80499 0.041075 0.022651 -0.027968
10.39386 1.25720 22.08156 -0.000166 -0.008547 -0.025933
0.95007 7.32381 16.79701 -0.010846 0.022980 -0.049867
2.83837 5.31649 22.07712 0.002862 -0.008063 -0.016562
4.72737 7.30040 16.81796 -0.000782 0.007167 0.002099
6.61692 5.31670 22.07703 -0.003105 -0.008168 -0.017063
8.50419 7.32093 16.79808 0.013027 0.023557 -0.055537
10.39350 5.31838 22.08042 0.000120 -0.011773 -0.023959
0.94982 11.36103 16.79794 -0.026788 0.006551 -0.037018
2.84198 9.37769 22.07802 0.000681 -0.009091 -0.018094
4.72636 11.39989 16.81251 0.001162 0.039113 -0.023592
6.61365 9.37758 22.07803 -0.001037 -0.008936 -0.018709
8.50563 11.36612 16.79805 0.026350 0.006108 -0.039128
10.39328 9.37844 22.07732 0.000126 -0.009916 -0.020755
2.83858 3.27651 19.38689 -0.000289 0.002016 -0.002618
0.94809 1.24885 19.45933 -0.000031 0.001822 0.022292
6.61639 3.27630 19.38680 -0.000211 0.001612 -0.002105
4.72707 1.25097 19.45937 0.001221 0.003315 0.026403
10.39373 3.27663 19.38764 0.000472 0.007990 -0.006000
8.50724 1.24911 19.45930 -0.001179 0.000732 0.022564
2.83871 7.33613 19.38445 -0.006018 0.002583 0.003546
0.95060 5.31098 19.46073 -0.005085 0.001046 0.021241
6.61607 7.33608 19.38427 0.007108 0.001733 0.002938
4.72744 5.30723 19.45906 -0.000466 -0.000562 0.026449
10.39406 7.33820 19.39267 -0.001192 0.004715 -0.019813
8.50439 5.31040 19.46053 0.005415 0.003172 0.022074
2.83835 11.39712 19.38472 -0.001910 0.005718 0.001840
0.95727 9.36894 19.46069 -0.024051 0.001635 0.018900
6.61647 11.39741 19.38451 0.002172 0.007093 0.002101
4.72773 9.37047 19.45674 -0.001109 0.001016 0.032082
10.39401 11.39475 19.38995 -0.000440 -0.001768 -0.016189
8.49755 9.36927 19.46011 0.024936 0.000514 0.019562
-----------------------------------------------------------------------------------
total drift: -0.001141 -0.000216 0.001855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3822469835 eV
energy without entropy= -665.3822469835 energy(sigma->0) = -665.38224698
d Force = 0.2263029E-02[ 0.409E-03, 0.412E-02] d Energy = 0.2282930E-02-0.199E-04
d Force =-0.6255704E+03[-0.626E+03,-0.625E+03] d Ewald =-0.6255704E+03 0.193E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 34 -------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5696
total energy-change (2. order) : 0.2759187E-01 (-0.2446734E+00)
number of electron 920.0000011 magnetization
augmentation part 141.2013796 magnetization
free energy = -0.635870283687E+03 energy without entropy= -0.635870283687E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6646
total energy-change (2. order) :-0.1490369E-01 (-0.1767211E-01)
number of electron 920.0000011 magnetization
augmentation part 141.2062220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
1.0823
free energy = -0.635885187380E+03 energy without entropy= -0.635885187380E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7919
total energy-change (2. order) :-0.4378056E-02 (-0.4334621E-02)
number of electron 920.0000011 magnetization
augmentation part 141.2043334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
0.8687 0.4375
free energy = -0.635889565436E+03 energy without entropy= -0.635889565436E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7337
total energy-change (2. order) :-0.5938395E-04 (-0.3400750E-03)
number of electron 920.0000011 magnetization
augmentation part 141.2041815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
0.6902 0.8626 0.8626
free energy = -0.635889624820E+03 energy without entropy= -0.635889624820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6803
total energy-change (2. order) : 0.3007912E-03 (-0.7252423E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2041215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
1.4511 1.4511 0.9309 0.5759
free energy = -0.635889324029E+03 energy without entropy= -0.635889324029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6165
total energy-change (2. order) : 0.5655903E-04 (-0.9936870E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2044707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
1.4588 1.4588 1.1571 1.1571 0.6185
free energy = -0.635889267470E+03 energy without entropy= -0.635889267470E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7781
total energy-change (2. order) :-0.6600947E-04 (-0.4104212E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2040949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
2.4991 1.4622 1.4622 1.1319 0.8934 0.5974
free energy = -0.635889333479E+03 energy without entropy= -0.635889333479E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6249
total energy-change (2. order) : 0.5166321E-04 (-0.2542947E-04)
number of electron 920.0000011 magnetization
augmentation part 141.2043114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.4714 1.4495 1.4495 1.0297 1.0297 0.6044 0.8514
free energy = -0.635889281816E+03 energy without entropy= -0.635889281816E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7514
total energy-change (2. order) :-0.2350585E-05 (-0.2625218E-05)
number of electron 920.0000011 magnetization
augmentation part 141.2042379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.3819 1.4742 1.4742 1.0890 1.0890 0.9664 0.6038 0.6836
free energy = -0.635889284167E+03 energy without entropy= -0.635889284167E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7337
total energy-change (2. order) :-0.3942405E-06 (-0.3010560E-06)
number of electron 920.0000011 magnetization
augmentation part 141.2042226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
2.3444 1.4861 1.4861 1.3135 1.3135 1.2403 0.8021 0.5986 0.6758
free energy = -0.635889284561E+03 energy without entropy= -0.635889284561E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7263
total energy-change (2. order) :-0.2270826E-06 (-0.9311130E-07)
number of electron 920.0000011 magnetization
augmentation part 141.2042504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
2.8803 2.1357 1.4525 1.4525 1.1989 1.1989 0.8657 0.8657 0.5975 0.5682
free energy = -0.635889284788E+03 energy without entropy= -0.635889284788E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6125
total energy-change (2. order) :-0.2930901E-06 (-0.6800832E-07)
number of electron 920.0000011 magnetization
augmentation part 141.2042402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.7873 1.4703 1.4703 1.8776 1.3251 1.3251 0.9215 0.9215 0.7527 0.6085
0.5497
free energy = -0.635889285081E+03 energy without entropy= -0.635889285081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) :-0.6737537E-08 (-0.8014294E-08)
number of electron 920.0000011 magnetization
augmentation part 141.2042402 magnetization
free energy = -0.635889285088E+03 energy without entropy= -0.635889285088E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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101 -76.3289 102 -76.3364
E-fermi : -0.1108 XC(G=0): -4.8007 alpha+bet : -5.1078
Fermi energy: -0.1107807149
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.49595
E6 (eV) : -16.7298
E8 (eV) : -12.7662
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 495445.41128495465.05412************ 0.00818 -16.04231 -0.71333
Hartree515034.09528515078.56324************ 0.00636 -10.24924 -0.36349
E(xc) -4070.54247 -4069.84848 -4079.74429 0.00000 -0.07301 -0.00265
Local ************************************ -0.01457 25.90396 1.02902
n-local 5147.89234 5126.52758 5210.99149 0.00017 1.36408 0.02592
augment 2635.24405 2651.85797 2611.03468 -0.00002 -0.73615 -0.01891
Kinetic 12342.58447 12431.42148 12495.95768 -0.00034 -0.68650 0.04040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.20199 -29.99482 -20.61204 -0.00000 -0.00838 0.00001
-------------------------------------------------------------------------------------
Total -33.00330 14.36046 -3.77447 -0.00023 -0.52754 -0.00302
in kB -11.77393 5.12310 -1.34654 -0.00008 -0.18820 -0.00108
external pressure = -2.67 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.530E+01 -.366E+00 0.891E-01 -.154E-12 0.719E-12 -.184E-10 0.530E+01 0.365E+00 -.776E-01 0.585E-03 0.321E-03 -.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71906 1.52799 10.38431 -0.016528 -0.000905 -0.021674
1.88125 0.00389 10.39205 -0.004499 0.006005 0.021317
4.72058 1.52370 13.53984 -0.006021 0.009878 -0.020057
1.89842 0.01045 13.54101 -0.002314 -0.009624 0.019600
10.38476 1.52844 10.40445 -0.017596 -0.002336 -0.007364
7.55865 0.00349 10.38893 0.009991 0.008415 0.015442
10.38760 1.52761 13.55794 -0.005479 0.000598 0.000695
7.54120 0.01084 13.53792 -0.002043 -0.014357 0.018918
4.71986 4.57205 10.38257 -0.007879 0.004794 -0.004857
1.88331 3.05098 10.38999 0.006508 -0.002963 0.038120
4.71984 4.58120 13.53484 -0.005396 -0.022175 -0.007367
1.90110 3.04825 13.53573 -0.007867 0.004098 0.031492
10.38535 4.57120 10.40365 -0.012032 0.006422 0.004422
7.55736 3.05119 10.38691 0.016115 -0.004570 0.025988
10.38715 4.57312 13.55677 -0.003884 -0.002222 0.009864
7.53791 3.04811 13.53236 0.008155 0.005784 0.032392
4.72112 7.61670 10.37652 0.017293 0.003836 0.029005
1.87908 6.09628 10.39486 -0.019016 -0.004476 -0.002660
4.71816 7.62255 13.51747 0.001181 -0.006566 0.019962
1.89573 6.09047 13.54664 0.007804 0.009624 0.000694
10.38620 7.61674 10.40057 0.001948 0.003390 0.037725
7.56010 6.09637 10.39145 0.001423 -0.004564 0.000677
10.38665 7.61815 13.55212 0.000476 -0.001119 0.032581
7.54511 6.09015 13.54366 -0.017260 0.015757 -0.000194
4.72115 10.66391 10.37864 0.005605 -0.007285 0.016476
1.87584 9.13969 10.39591 -0.026615 0.001524 -0.017523
4.71862 10.65327 13.52349 -0.002749 0.019119 0.010068
1.89373 9.14169 13.55080 0.015580 -0.003997 -0.011719
10.38606 10.66436 10.40190 -0.003996 -0.007611 0.022679
7.56104 9.13978 10.39306 -0.004708 0.000821 -0.008215
10.38688 10.66187 13.55375 -0.001439 0.002606 0.022789
7.54848 9.14175 13.54834 -0.027131 -0.007171 -0.011010
0.92294 1.52839 11.97126 0.001698 -0.001526 0.012788
3.75567 0.00469 11.95935 0.007285 -0.000355 -0.011842
6.58371 1.52726 11.95718 0.001013 0.000674 -0.005958
9.41893 0.00563 11.97876 0.011743 0.000169 0.014152
0.92226 4.57143 11.97382 0.006144 0.003408 0.008468
3.75780 3.05046 11.96220 0.008464 0.000809 -0.005937
6.58506 4.57376 11.95955 0.001346 -0.001264 -0.009663
9.41791 3.05015 11.97924 0.014769 0.000075 0.017295
0.92043 7.61703 11.97887 0.016591 0.000738 0.005535
3.75355 6.09577 11.95600 0.005249 -0.001101 -0.010402
6.58911 7.61809 11.96297 0.000131 -0.000707 0.006456
9.42025 6.09486 11.97808 0.007046 -0.000411 0.012316
0.92114 10.66385 11.97718 0.012335 -0.002575 0.005386
3.75133 9.13991 11.95089 0.004196 0.000782 -0.001103
6.58770 10.66157 11.96216 0.001507 0.001483 -0.004542
9.42131 9.14024 11.97694 0.003037 0.000132 0.012891
2.84144 1.26175 18.15008 -0.006759 -0.009856 -0.019041
0.95019 3.27830 20.69275 0.004067 -0.001425 -0.003326
6.61408 1.26178 18.15013 0.006015 -0.009752 -0.017622
4.72730 3.28000 20.69185 0.001168 0.002779 0.000428
10.39338 1.26498 18.14981 0.000412 -0.019897 -0.016424
8.50493 3.27859 20.69304 -0.005149 -0.001383 -0.003401
2.83846 5.32280 18.14991 -0.005486 -0.017214 -0.016041
0.95168 7.33815 20.69439 -0.013613 -0.001731 -0.007390
6.61651 5.32275 18.15040 0.005567 -0.017862 -0.017323
4.72740 7.34017 20.68804 -0.000758 0.004463 0.008348
10.39396 5.32145 18.15075 -0.000291 -0.004608 -0.019081
8.50357 7.33846 20.69400 0.014048 -0.001607 -0.005815
2.83457 9.38231 18.14873 -0.007541 -0.012910 -0.011763
0.95051 11.39974 20.69323 -0.004720 0.004493 -0.005214
6.61979 9.38236 18.14974 0.008543 -0.012596 -0.015526
4.72735 11.39702 20.68923 0.000023 -0.007398 0.005563
10.39480 9.38282 18.15050 -0.001746 -0.014824 -0.024408
8.50473 11.39923 20.69303 0.004512 0.004261 -0.004316
0.94350 3.26048 16.80271 -0.040271 0.023780 -0.021694
2.83619 1.25778 22.07334 0.004288 -0.010372 -0.014137
4.72562 3.24744 16.79566 0.002711 0.007921 -0.035461
6.61871 1.25766 22.07295 -0.004225 -0.010394 -0.014152
8.51253 3.25809 16.80163 0.037927 0.024344 -0.021395
10.39385 1.25732 22.07802 -0.000127 -0.008923 -0.021046
0.94953 7.32243 16.79256 -0.009923 0.024455 -0.040983
2.83832 5.31659 22.07434 0.002797 -0.008133 -0.015094
4.72736 7.29873 16.81590 -0.000747 0.008587 0.005473
6.61697 5.31679 22.07421 -0.003102 -0.008253 -0.015499
8.50475 7.31947 16.79346 0.012003 0.025307 -0.047207
10.39350 5.31846 22.07702 0.000169 -0.011983 -0.019203
0.94889 11.35929 16.79388 -0.025065 0.008057 -0.029723
2.84190 9.37784 22.07518 0.000558 -0.009355 -0.016706
4.72639 11.39896 16.80961 0.001100 0.040760 -0.017194
6.61374 9.37775 22.07513 -0.000980 -0.009193 -0.017109
8.50653 11.36449 16.79392 0.024690 0.007073 -0.031746
10.39327 9.37849 22.07405 0.000169 -0.009914 -0.016060
2.83852 3.27675 19.38409 -0.000746 -0.000089 0.002378
0.94819 1.24890 19.45729 -0.000069 0.002828 0.023127
6.61641 3.27658 19.38405 0.000758 -0.000530 0.002438
4.72709 1.25108 19.45728 0.000927 0.005487 0.025355
10.39377 3.27709 19.38545 0.000070 0.003706 -0.002704
8.50714 1.24910 19.45728 -0.000906 0.002257 0.023328
2.83873 7.33645 19.38206 -0.010078 0.000125 0.007840
0.95046 5.31097 19.45879 -0.004153 0.003639 0.020880
6.61612 7.33642 19.38180 0.010693 -0.000699 0.007410
4.72743 5.30726 19.45682 -0.000284 -0.000380 0.027623
10.39398 7.33854 19.38971 -0.000628 0.000777 -0.014742
8.50455 5.31051 19.45863 0.004228 0.004795 0.021407
2.83835 11.39761 19.38222 -0.004974 0.001283 0.006184
0.95635 9.36902 19.45868 -0.018581 0.002802 0.018609
6.61648 11.39786 19.38203 0.005276 0.002589 0.006124
4.72774 9.37038 19.45459 -0.000767 0.004043 0.033919
10.39399 11.39495 19.38714 -0.000344 -0.002599 -0.011063
8.49847 9.36928 19.45809 0.019136 0.002212 0.019075
-----------------------------------------------------------------------------------
total drift: -0.000949 -0.000566 0.001185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3852309364 eV
energy without entropy= -665.3852309364 energy(sigma->0) = -665.38523094
d Force = 0.2961763E-02[ 0.216E-02, 0.376E-02] d Energy = 0.2983953E-02-0.222E-04
d Force =-0.4168035E+03[-0.417E+03,-0.417E+03] d Ewald =-0.4168035E+03-0.915E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002984 1 .order -0.002962 -0.003764 -0.002160
(g-gl).g = 0.478E-02 g.g = 0.443E-02 gl.gl = 0.821E-02
g(Force) = 0.443E-02 g(Stress)= 0.000E+00 ortho = 0.508E-03
gamma = 0.58212
trial = 0.79579
opt step = 1.70543 (harmonic = 1.86723) maximal distance =0.01178013
next E = -665.386498 (d E = -0.00425)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 35 -------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5720
total energy-change (2. order) : 0.3666397E-01 (-0.3196049E+00)
number of electron 920.0000009 magnetization
augmentation part 141.2004810 magnetization
free energy = -0.635852621112E+03 energy without entropy= -0.635852621112E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6649
total energy-change (2. order) :-0.1949171E-01 (-0.2310437E-01)
number of electron 920.0000009 magnetization
augmentation part 141.2066080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
1.0815
free energy = -0.635872112820E+03 energy without entropy= -0.635872112820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7914
total energy-change (2. order) :-0.5698164E-02 (-0.5647292E-02)
number of electron 920.0000009 magnetization
augmentation part 141.2042497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
0.8670 0.4402
free energy = -0.635877810985E+03 energy without entropy= -0.635877810985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7334
total energy-change (2. order) :-0.8726242E-04 (-0.4514960E-03)
number of electron 920.0000009 magnetization
augmentation part 141.2040001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
0.6913 0.8659 0.8659
free energy = -0.635877898247E+03 energy without entropy= -0.635877898247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6806
total energy-change (2. order) : 0.3950120E-03 (-0.9537891E-04)
number of electron 920.0000009 magnetization
augmentation part 141.2039388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
1.4525 1.4525 0.9312 0.5773
free energy = -0.635877503235E+03 energy without entropy= -0.635877503235E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6154
total energy-change (2. order) : 0.7480448E-04 (-0.1286514E-03)
number of electron 920.0000009 magnetization
augmentation part 141.2043436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.4556 1.4556 1.1607 1.1607 0.6203
free energy = -0.635877428430E+03 energy without entropy= -0.635877428430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7759
total energy-change (2. order) :-0.8467586E-04 (-0.5278100E-04)
number of electron 920.0000009 magnetization
augmentation part 141.2038925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
2.4989 1.4607 1.4607 1.1304 0.8921 0.5992
free energy = -0.635877513106E+03 energy without entropy= -0.635877513106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6217
total energy-change (2. order) : 0.6702822E-04 (-0.3178477E-04)
number of electron 920.0000009 magnetization
augmentation part 141.2041378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.4754 1.4537 1.4537 1.0309 1.0309 0.6062 0.8475
free energy = -0.635877446078E+03 energy without entropy= -0.635877446078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7625
total energy-change (2. order) :-0.3462657E-05 (-0.3738377E-05)
number of electron 920.0000009 magnetization
augmentation part 141.2040538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
2.3892 1.4749 1.4749 1.0833 1.0833 0.9662 0.6062 0.6889
free energy = -0.635877449541E+03 energy without entropy= -0.635877449541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7138
total energy-change (2. order) :-0.4185567E-06 (-0.3339477E-06)
number of electron 920.0000009 magnetization
augmentation part 141.2040390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.3379 1.4871 1.4871 1.3321 1.3321 1.2639 0.7929 0.6014 0.7046
free energy = -0.635877449959E+03 energy without entropy= -0.635877449959E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7527
total energy-change (2. order) :-0.4123140E-06 (-0.1101904E-06)
number of electron 920.0000009 magnetization
augmentation part 141.2040713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.8893 2.1359 1.4539 1.4539 1.1931 1.1931 0.8582 0.8582 0.5916 0.5916
free energy = -0.635877450372E+03 energy without entropy= -0.635877450372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6023
total energy-change (2. order) :-0.4751200E-06 (-0.8302039E-07)
number of electron 920.0000009 magnetization
augmentation part 141.2040529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.8076 1.9244 1.4700 1.4700 1.2960 1.2960 0.9088 0.9088 0.7347 0.6135
0.5554
free energy = -0.635877450847E+03 energy without entropy= -0.635877450847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5411
total energy-change (2. order) :-0.5598122E-07 (-0.9410630E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2040639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
2.6649 1.9417 1.9417 1.4702 1.4702 1.2480 0.9738 0.9738 0.7706 0.7706
0.5967 0.5559
free energy = -0.635877450903E+03 energy without entropy= -0.635877450903E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4508
total energy-change (2. order) :-0.1625303E-06 (-0.7713517E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2040663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.8514 2.4753 1.4758 1.4758 1.4799 1.4799 1.0317 1.0317 0.8766 0.8766
0.6730 0.6119 0.5539
free energy = -0.635877451065E+03 energy without entropy= -0.635877451065E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.1862209E-06 (-0.2606328E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
3.3072 2.4784 1.7891 1.7891 1.4640 1.4640 1.1284 1.1284 0.9393 0.9393
0.7710 0.6368 0.5971 0.5529
free energy = -0.635877451251E+03 energy without entropy= -0.635877451251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3547
total energy-change (2. order) :-0.1823500E-06 (-0.1457514E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2040642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
3.6075 2.4257 1.9653 1.9653 1.4685 1.4685 1.1068 1.1068 1.0214 1.0214
0.7999 0.7999 0.6146 0.6146 0.5520
free energy = -0.635877451434E+03 energy without entropy= -0.635877451434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 41
--------------------------------------------
eigenvalue-minimisations : 3601
total energy-change (2. order) :-0.1153821E-06 (-0.1743823E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2040641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
4.1319 2.6316 2.2936 1.4724 1.4724 1.3765 1.3765 1.1894 1.1894 0.9659
0.8626 0.8626 0.6699 0.6214 0.5952 0.5496
free energy = -0.635877451549E+03 energy without entropy= -0.635877451549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3355
total energy-change (2. order) :-0.7603376E-07 (-0.1018183E-08)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
5.0175 2.7013 2.0743 2.0743 1.4685 1.4685 1.8447 1.2009 1.2009 0.9558
0.9558 0.9456 0.7880 0.6627 0.5503 0.5966 0.6094
free energy = -0.635877451625E+03 energy without entropy= -0.635877451625E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 47
--------------------------------------------
eigenvalue-minimisations : 2993
total energy-change (2. order) :-0.7319613E-07 (-0.8867177E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
5.7131 2.6560 2.4681 2.4681 1.4696 1.4696 1.3790 1.3790 1.0369 1.0369
1.0520 0.9538 0.9538 0.7778 0.5507 0.6547 0.5988 0.6042
free energy = -0.635877451698E+03 energy without entropy= -0.635877451698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 48
--------------------------------------------
eigenvalue-minimisations : 2569
total energy-change (2. order) :-0.2809975E-07 (-0.6334655E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
6.0947 2.6571 2.6571 2.2384 1.4690 1.4690 1.4382 1.4382 1.1960 1.1960
1.0412 0.9505 0.9505 0.7673 0.7673 0.6620 0.5507 0.6087 0.5909
free energy = -0.635877451727E+03 energy without entropy= -0.635877451727E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2177
total energy-change (2. order) :-0.2735760E-07 (-0.4040560E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
6.7669 3.4680 2.8285 2.2635 2.2635 1.4694 1.4694 1.3862 1.3862 1.0643
1.0643 0.9806 0.9806 0.8573 0.8573 0.7378 0.6545 0.5506 0.6057 0.5956
free energy = -0.635877451754E+03 energy without entropy= -0.635877451754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1982
total energy-change (2. order) :-0.2919114E-07 (-0.3456168E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
7.1437 4.2205 2.6610 2.3563 2.3563 1.4694 1.4694 1.4498 1.4498 1.1056
1.1056 0.9908 0.9908 0.9927 0.8315 0.8315 0.5507 0.5943 0.6058 0.6681
0.6452
free energy = -0.635877451783E+03 energy without entropy= -0.635877451783E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1771
total energy-change (2. order) :-0.1069566E-07 (-0.3122734E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
7.6716 4.7057 2.6134 2.4278 2.4278 1.4688 1.4688 1.5958 1.5958 1.2119
1.2119 0.9858 0.9858 1.0188 0.8550 0.8550 0.7615 0.6586 0.5506 0.6101
0.6101 0.5885
free energy = -0.635877451794E+03 energy without entropy= -0.635877451794E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1721
total energy-change (2. order) :-0.1469743E-07 (-0.3067284E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
8.3576 5.0027 2.7834 2.3878 2.1711 1.4690 1.4690 1.7446 1.3765 1.3765
1.4337 0.9940 0.9940 0.9400 0.8903 0.8903 0.7567 0.7567 0.6644 0.5507
0.6118 0.5909 0.5909
free energy = -0.635877451808E+03 energy without entropy= -0.635877451808E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1641
total energy-change (2. order) :-0.6257324E-08 (-0.2504865E-09)
number of electron 920.0000009 magnetization
augmentation part 141.2040652 magnetization
free energy = -0.635877451815E+03 energy without entropy= -0.635877451815E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0436 2 -92.0453 3 -92.0462 4 -92.0474 5 -92.0521
6 -92.0429 7 -92.0665 8 -92.0471 9 -92.0413 10 -92.0429
11 -92.0437 12 -92.0427 13 -92.0519 14 -92.0406 15 -92.0621
16 -92.0418 17 -92.0344 18 -92.0481 19 -92.0347 20 -92.0508
21 -92.0503 22 -92.0453 23 -92.0498 24 -92.0517 25 -92.0367
26 -92.0499 27 -92.0375 28 -92.0556 29 -92.0509 30 -92.0474
31 -92.0535 32 -92.0573 33 -72.6033 34 -72.5933 35 -72.5917
36 -72.6099 37 -72.6041 38 -72.5943 39 -72.5942 40 -72.6122
41 -72.6064 42 -72.5915 43 -72.6002 44 -72.6075 45 -72.6054
46 -72.5892 47 -72.5985 48 -72.6054 49-112.3089 50-112.3010
51-112.3096 52-112.2982 53-112.3098 54-112.3009 55-112.3093
56-112.2991 57-112.3097 58-112.3018 59-112.3081 60-112.2993
61-112.3120 62-112.2995 63-112.3129 64-112.3013 65-112.3046
66-112.2997 67 -95.9104 68 -95.8344 69 -95.9129 70 -95.8337
71 -95.9100 72 -95.8358 73 -95.9021 74 -95.8343 75 -95.9269
76 -95.8340 77 -95.9039 78 -95.8340 79 -95.9049 80 -95.8337
81 -95.9210 82 -95.8336 83 -95.9048 84 -95.8359 85 -76.3341
86 -76.3305 87 -76.3335 88 -76.3452 89 -76.3389 90 -76.3321
91 -76.3394 92 -76.3336 93 -76.3413 94 -76.3401 95 -76.3246
96 -76.3342 97 -76.3384 98 -76.3379 99 -76.3393 100 -76.3340
101 -76.3298 102 -76.3371
E-fermi : -0.1117 XC(G=0): -4.8004 alpha+bet : -5.1078
Fermi energy: -0.1116754674
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5664 2.00000
2 -74.5589 2.00000
3 -74.5573 2.00000
4 -74.5563 2.00000
5 -74.5526 2.00000
6 -74.5508 2.00000
7 -74.5505 2.00000
8 -74.5469 2.00000
9 -74.5454 2.00000
10 -74.5444 2.00000
11 -74.5435 2.00000
12 -74.5417 2.00000
13 -74.5380 2.00000
14 -74.5372 2.00000
15 -74.5339 2.00000
16 -74.5309 2.00000
17 -39.0203 2.00000
18 -38.9961 2.00000
19 -38.9958 2.00000
20 -38.9581 2.00000
21 -38.9580 2.00000
22 -38.9439 2.00000
23 -38.9433 2.00000
24 -38.8868 2.00000
25 -38.8868 2.00000
26 -38.8864 2.00000
27 -38.8864 2.00000
28 -38.8667 2.00000
29 -38.8663 2.00000
30 -38.8263 2.00000
31 -38.8258 2.00000
32 -38.8250 2.00000
33 -38.7970 2.00000
34 -38.7957 2.00000
35 -38.7939 2.00000
36 -38.7936 2.00000
37 -38.7888 2.00000
38 -38.7887 2.00000
39 -38.7739 2.00000
40 -38.7738 2.00000
41 -38.7723 2.00000
42 -38.7720 2.00000
43 -38.7713 2.00000
44 -38.7711 2.00000
45 -38.7666 2.00000
46 -38.7560 2.00000
47 -38.7526 2.00000
48 -38.7516 2.00000
49 -38.7511 2.00000
50 -38.7498 2.00000
51 -38.7497 2.00000
52 -38.7452 2.00000
53 -38.7420 2.00000
54 -38.7363 2.00000
55 -38.7362 2.00000
56 -38.7277 2.00000
57 -38.7274 2.00000
58 -38.7273 2.00000
59 -38.7272 2.00000
60 -38.7085 2.00000
61 -38.6223 2.00000
62 -38.5921 2.00000
63 -38.5903 2.00000
64 -38.5598 2.00000
65 -24.3269 2.00000
66 -24.3133 2.00000
67 -24.3130 2.00000
68 -24.3126 2.00000
69 -24.3124 2.00000
70 -24.3081 2.00000
71 -24.3078 2.00000
72 -24.2934 2.00000
73 -24.2931 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.50922
E6 (eV) : -16.7375
E8 (eV) : -12.7718
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 495924.63949495941.12545************ 0.00639 -18.91345 0.07282
Hartree515511.63995515555.63735************ 0.00610 -11.87593 -0.15395
E(xc) -4070.59471 -4069.90317 -4079.78553 0.00001 -0.08010 -0.00252
Local ************************************ -0.01273 30.37593 0.02083
n-local 5148.05187 5126.59961 5211.13189 0.00009 1.37563 0.09767
augment 2635.22162 2651.83982 2611.02335 0.00004 -0.77442 -0.02375
Kinetic 12342.59262 12431.62665 12496.50378 -0.00021 -0.66107 0.10924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.21627 -30.00778 -20.63572 -0.00000 -0.00888 -0.00008
-------------------------------------------------------------------------------------
Total -32.81529 14.44658 -3.31026 -0.00032 -0.56230 0.12027
in kB -11.70686 5.15382 -1.18094 -0.00011 -0.20060 0.04291
external pressure = -2.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.635E-01 -.444E+01 -.848E+03 -.636E-01 0.507E+01 0.844E+03 -.140E-03 -.630E+00 0.346E+01 0.316E-07 -.774E-06 0.562E-05
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-----------------------------------------------------------------------------------------------
-.515E+01 -.452E+00 -.454E+00 0.195E-12 0.496E-12 0.155E-10 0.515E+01 0.452E+00 0.455E+00 0.113E-04 -.187E-05 -.310E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72031 1.52823 10.38842 -0.032003 -0.005016 -0.033389
1.88083 0.00415 10.39496 -0.015803 0.012615 0.042020
4.71971 1.52375 13.54296 -0.003732 0.008302 -0.020690
1.89900 0.01018 13.54329 -0.003445 -0.013954 0.050398
10.38589 1.52786 10.40781 -0.034166 0.004055 0.021909
7.55906 0.00421 10.39215 0.006451 0.002167 0.025263
10.38677 1.52765 13.56047 -0.003000 -0.000706 0.043488
7.54174 0.01060 13.54035 -0.016226 -0.010355 0.043631
4.72043 4.57156 10.38609 -0.018131 0.015498 -0.009002
1.88228 3.05086 10.39277 -0.000444 -0.006031 0.065404
4.71973 4.58091 13.53753 -0.010046 -0.018222 -0.001637
1.90205 3.04840 13.53771 -0.010251 0.006220 0.073753
10.38597 4.57266 10.40709 -0.026234 -0.009022 0.027325
7.55769 3.05083 10.39005 0.015875 -0.001622 0.035218
10.38690 4.57293 13.55939 -0.004130 0.001665 0.048427
7.53903 3.04827 13.53468 -0.010938 0.004613 0.058128
4.72059 7.61663 10.37942 0.020175 0.007605 0.033543
1.87986 6.09604 10.39827 -0.037473 -0.010244 0.004542
4.71939 7.62245 13.51897 -0.016228 -0.007198 0.054282
1.89568 6.09064 13.54937 0.008529 0.013791 0.016803
10.38582 7.61734 10.40434 -0.006236 -0.002225 0.049138
7.56067 6.09585 10.39499 -0.005661 0.000800 0.007524
10.38766 7.61802 13.55497 -0.006011 0.000482 0.060316
7.54466 6.09032 13.54606 -0.022626 0.010059 0.025581
4.72104 10.66425 10.38164 0.002560 -0.017758 0.020308
1.87761 9.13978 10.39981 -0.050862 0.003728 -0.020137
4.71936 10.65364 13.52546 -0.015838 0.017107 0.029497
1.89314 9.14162 13.55400 0.017827 -0.005936 -0.003980
10.38608 10.66288 10.40547 -0.014900 0.007106 0.039063
7.56174 9.13995 10.39698 -0.013499 -0.001247 -0.004385
10.38740 10.66214 13.55643 -0.005585 -0.001562 0.056010
7.54731 9.14165 13.55082 -0.025531 -0.004328 0.016658
0.92226 1.52850 11.97754 0.017116 -0.006954 -0.081217
3.75506 0.00441 11.96204 0.020241 0.012025 -0.016381
6.58353 1.52745 11.96093 0.012121 -0.002445 -0.016310
9.41844 0.00531 11.98360 0.028533 0.001975 -0.052191
0.92158 4.57122 11.97892 0.023604 0.014015 -0.055566
3.75718 3.05057 11.96484 0.019042 -0.003652 -0.009244
6.58471 4.57336 11.96294 0.013412 0.002944 -0.024564
9.41755 3.05031 11.98400 0.032100 -0.001413 -0.058522
0.91997 7.61700 11.98176 0.033443 0.003016 0.000706
3.75306 6.09622 11.95926 0.021284 -0.021462 -0.023044
6.58854 7.61794 11.96664 0.013493 -0.000509 -0.038194
9.41967 6.09511 11.98318 0.021313 0.000024 -0.040840
0.92055 10.66397 11.98096 0.030758 -0.010098 -0.024007
3.75092 9.13964 11.95486 0.021910 0.013439 -0.026437
6.58722 10.66192 11.96558 0.014488 0.000256 -0.034149
9.42072 9.14015 11.98235 0.014724 -0.000627 -0.034618
2.84153 1.26289 18.14771 -0.007289 -0.012028 -0.026077
0.94964 3.27848 20.69050 0.008079 -0.000331 -0.011632
6.61397 1.26284 18.14786 0.006657 -0.011585 -0.025434
4.72731 3.28036 20.68917 0.001096 0.002208 -0.001214
10.39340 1.26545 18.14742 0.000321 -0.017288 -0.025375
8.50550 3.27877 20.69067 -0.009181 -0.000310 -0.010790
2.83837 5.32322 18.14786 -0.006300 -0.014873 -0.024988
0.95121 7.33824 20.69208 -0.010472 -0.000562 -0.015518
6.61663 5.32327 18.14834 0.005951 -0.016127 -0.026251
4.72742 7.34072 20.68540 -0.000806 0.003202 0.005668
10.39393 5.32311 18.14787 0.000143 -0.008969 -0.024922
8.50404 7.33853 20.69176 0.010906 -0.000322 -0.013748
2.83397 9.38326 18.14724 -0.006784 -0.013827 -0.023346
0.94997 11.40024 20.69099 -0.000914 0.003452 -0.014053
6.62048 9.38326 18.14811 0.006854 -0.013223 -0.025958
4.72736 11.39686 20.68655 0.000072 -0.004442 0.003690
10.39471 9.38357 18.14668 -0.000774 -0.014050 -0.026568
8.50529 11.39975 20.69079 0.000604 0.003135 -0.012744
0.94154 3.25880 16.79900 -0.036357 0.025442 -0.015270
2.83623 1.25786 22.07021 0.004006 -0.010583 -0.012309
4.72570 3.24589 16.79064 0.002536 0.009041 -0.025280
6.61869 1.25774 22.06982 -0.004003 -0.010595 -0.012332
8.51439 3.25637 16.79779 0.034295 0.026300 -0.013667
10.39384 1.25744 22.07397 -0.000084 -0.009361 -0.015309
0.94891 7.32084 16.78748 -0.008872 0.026160 -0.030591
2.83827 5.31671 22.07117 0.002710 -0.008222 -0.013344
4.72735 7.29682 16.81356 -0.000707 0.010245 0.009464
6.61703 5.31689 22.07099 -0.003077 -0.008360 -0.013634
8.50539 7.31780 16.78817 0.010841 0.027324 -0.037450
10.39350 5.31855 22.07314 0.000226 -0.012238 -0.013618
0.94782 11.35729 16.78924 -0.023088 0.009800 -0.021176
2.84181 9.37800 22.07194 0.000405 -0.009666 -0.015034
4.72643 11.39790 16.80630 0.001032 0.042664 -0.009662
6.61384 9.37793 22.07181 -0.000894 -0.009498 -0.015192
8.50756 11.36262 16.78920 0.022784 0.008176 -0.023094
10.39327 9.37855 22.07031 0.000222 -0.009917 -0.010550
2.83845 3.27703 19.38088 -0.001260 -0.002479 0.008196
0.94830 1.24896 19.45496 -0.000100 0.003979 0.024171
6.61643 3.27690 19.38091 0.001859 -0.002967 0.007749
4.72711 1.25120 19.45489 0.000592 0.007956 0.024247
10.39381 3.27763 19.38294 -0.000384 -0.001207 0.001156
8.50702 1.24909 19.45497 -0.000597 0.004002 0.024294
2.83876 7.33682 19.37932 -0.014710 -0.002698 0.012835
0.95031 5.31096 19.45658 -0.003076 0.006601 0.020560
6.61617 7.33681 19.37898 0.014784 -0.003494 0.012613
4.72741 5.30730 19.45426 -0.000071 -0.000182 0.029061
10.39389 7.33892 19.38633 0.000019 -0.003729 -0.008818
8.50473 5.31063 19.45645 0.002869 0.006643 0.020732
2.83834 11.39818 19.37936 -0.008458 -0.003776 0.011247
0.95529 9.36911 19.45637 -0.012300 0.004137 0.018377
6.61649 11.39839 19.37919 0.008822 -0.002549 0.010816
4.72776 9.37027 19.45213 -0.000371 0.007491 0.036085
10.39397 11.39517 19.38394 -0.000239 -0.003578 -0.005074
8.49952 9.36930 19.45578 0.012481 0.004156 0.018628
-----------------------------------------------------------------------------------
total drift: -0.001119 -0.000279 0.001588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3866671471 eV
energy without entropy= -665.3866671471 energy(sigma->0) = -665.38666715
d Force = 0.1412460E-02[ 0.356E-03, 0.247E-02] d Energy = 0.1436211E-02-0.238E-04
d Force =-0.4767430E+03[-0.477E+03,-0.477E+03] d Ewald =-0.4767430E+03-0.748E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 36 -------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) : 0.1660158E-01 (-0.1663176E+00)
number of electron 920.0000007 magnetization
augmentation part 141.2023845 magnetization
free energy = -0.635860850225E+03 energy without entropy= -0.635860850225E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6708
total energy-change (2. order) :-0.7238936E-02 (-0.8674186E-02)
number of electron 920.0000007 magnetization
augmentation part 141.2051542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
1.1372
free energy = -0.635868089161E+03 energy without entropy= -0.635868089161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7978
total energy-change (2. order) :-0.2587431E-02 (-0.2605897E-02)
number of electron 920.0000007 magnetization
augmentation part 141.2034999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
0.6796 0.6796
free energy = -0.635870676592E+03 energy without entropy= -0.635870676592E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7188
total energy-change (2. order) : 0.3008264E-04 (-0.1639136E-03)
number of electron 920.0000007 magnetization
augmentation part 141.2034129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
0.8967 0.8967 0.5519
free energy = -0.635870646510E+03 energy without entropy= -0.635870646510E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6882
total energy-change (2. order) : 0.1661255E-03 (-0.3764593E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2034754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
1.4866 1.4866 0.9105 0.5630
free energy = -0.635870480384E+03 energy without entropy= -0.635870480384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6165
total energy-change (2. order) : 0.4541207E-04 (-0.7195866E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2037363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
1.4985 1.4985 1.1569 1.1569 0.5643
free energy = -0.635870434972E+03 energy without entropy= -0.635870434972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7761
total energy-change (2. order) :-0.3389857E-04 (-0.2169303E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2036430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.5292 1.4663 1.4663 1.1473 0.9038 0.5601
free energy = -0.635870468871E+03 energy without entropy= -0.635870468871E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6239
total energy-change (2. order) : 0.2919497E-04 (-0.1451852E-04)
number of electron 920.0000007 magnetization
augmentation part 141.2036193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.6093 1.4544 1.4544 0.5592 1.0103 1.0103 0.8686
free energy = -0.635870439676E+03 energy without entropy= -0.635870439676E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6886
total energy-change (2. order) :-0.9774667E-06 (-0.9382282E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2036137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.5129 1.5061 1.5061 1.1409 1.1409 0.9571 0.5613 0.7024
free energy = -0.635870440653E+03 energy without entropy= -0.635870440653E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7661
total energy-change (2. order) :-0.5960756E-06 (-0.3171717E-06)
number of electron 920.0000007 magnetization
augmentation part 141.2036111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.5014 1.5351 1.5351 1.3451 1.3451 1.0076 0.7842 0.5557 0.6589
free energy = -0.635870441249E+03 energy without entropy= -0.635870441249E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 11) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 46
--------------------------------------------
eigenvalue-minimisations : 6921
total energy-change (2. order) :-0.2349552E-06 (-0.6822400E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2036174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.7358 2.3683 1.4774 1.4774 1.2092 1.2092 0.9632 0.8038 0.5606 0.5606
free energy = -0.635870441484E+03 energy without entropy= -0.635870441484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6326
total energy-change (2. order) :-0.3530440E-06 (-0.4090216E-07)
number of electron 920.0000007 magnetization
augmentation part 141.2036221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
2.7811 2.1173 1.5007 1.5007 1.2533 1.2533 0.9443 0.9443 0.7899 0.5529
0.5828
free energy = -0.635870441837E+03 energy without entropy= -0.635870441837E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.4761387E-07 (-0.4523770E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2036177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.7010 2.0835 1.5119 1.5119 1.3900 1.3900 0.9752 0.9752 0.7615 0.7615
0.5543 0.5543
free energy = -0.635870441885E+03 energy without entropy= -0.635870441885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.6849586E-07 (-0.5407667E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2036222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.9647 2.3185 1.5037 1.5037 1.5818 1.5818 0.9686 0.9686 0.9699 0.9025
0.6530 0.5793 0.5527
free energy = -0.635870441953E+03 energy without entropy= -0.635870441953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) :-0.1762965E-06 (-0.4076759E-08)
number of electron 920.0000007 magnetization
augmentation part 141.2036203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
3.2270 2.5739 1.5001 1.5001 1.6784 1.6784 1.1048 1.1048 0.9567 0.9567
0.7865 0.6222 0.5593 0.5593
free energy = -0.635870442129E+03 energy without entropy= -0.635870442129E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.8585630E-07 (-0.6310685E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
3.5197 2.6202 1.9804 1.9804 1.4975 1.4975 1.1788 1.1788 1.0392 1.0392
0.8290 0.8290 0.5536 0.5711 0.6111
free energy = -0.635870442215E+03 energy without entropy= -0.635870442215E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.9317591E-07 (-0.7312384E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
4.4530 2.7153 2.1190 1.5017 1.5017 1.6622 1.5512 1.1877 1.0400 1.0400
0.9867 0.8207 0.7201 0.5546 0.5684 0.6110
free energy = -0.635870442309E+03 energy without entropy= -0.635870442309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 50
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 58
--------------------------------------------
eigenvalue-minimisations : 3028
total energy-change (2. order) :-0.7926428E-07 (-0.8906307E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
5.0092 2.7097 2.3808 1.5011 1.5011 1.6456 1.6456 1.1943 1.0511 1.0511
0.9947 0.9025 0.7447 0.7447 0.6093 0.5544 0.5681
free energy = -0.635870442388E+03 energy without entropy= -0.635870442388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.3959576E-07 (-0.5858828E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
5.9258 2.8125 2.8125 1.5012 1.5012 1.7490 1.7490 1.4596 1.0258 1.0258
1.1065 0.9553 0.8189 0.8189 0.5540 0.5719 0.6266 0.5936
free energy = -0.635870442427E+03 energy without entropy= -0.635870442427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.3768946E-07 (-0.6325048E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
6.1539 2.8389 2.8389 1.5017 1.5017 1.9789 1.6098 1.6098 1.0350 1.0350
1.0196 1.0196 0.8347 0.7528 0.7528 0.6161 0.5711 0.5538 0.5082
free energy = -0.635870442465E+03 energy without entropy= -0.635870442465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.1159788E-07 (-0.5312393E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
6.2625 2.9274 2.9274 2.2034 1.5016 1.5016 1.6466 1.6466 1.1252 1.1252
1.0161 1.0161 1.0493 0.8337 0.8337 0.6789 0.5546 0.5684 0.6066 0.4305
free energy = -0.635870442477E+03 energy without entropy= -0.635870442477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2102
total energy-change (2. order) :-0.2021261E-07 (-0.4640331E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
7.2383 3.9490 2.8562 2.4100 1.5014 1.5014 1.8023 1.8023 1.2305 1.2305
1.0182 1.0182 0.9410 0.8943 0.8943 0.7729 0.5543 0.5690 0.6092 0.6700
0.4031
free energy = -0.635870442497E+03 energy without entropy= -0.635870442497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.1670560E-07 (-0.3447544E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
7.3534 4.4091 2.7657 2.3974 1.5017 1.5017 1.8225 1.6388 1.6388 1.0546
1.0546 1.0571 1.0050 1.0050 0.8315 0.8315 0.7575 0.5544 0.5693 0.6002
0.6308 0.3909
free energy = -0.635870442514E+03 energy without entropy= -0.635870442514E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1622
total energy-change (2. order) :-0.5107722E-08 (-0.2320242E-09)
number of electron 920.0000007 magnetization
augmentation part 141.2036225 magnetization
free energy = -0.635870442519E+03 energy without entropy= -0.635870442519E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
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6 -92.0429 7 -92.0660 8 -92.0461 9 -92.0409 10 -92.0432
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21 -92.0507 22 -92.0449 23 -92.0485 24 -92.0512 25 -92.0366
26 -92.0495 27 -92.0369 28 -92.0556 29 -92.0512 30 -92.0469
31 -92.0524 32 -92.0570 33 -72.6029 34 -72.5924 35 -72.5912
36 -72.6093 37 -72.6036 38 -72.5933 39 -72.5936 40 -72.6115
41 -72.6056 42 -72.5908 43 -72.5992 44 -72.6070 45 -72.6048
46 -72.5885 47 -72.5977 48 -72.6048 49-112.3120 50-112.2999
51-112.3124 52-112.2973 53-112.3105 54-112.2998 55-112.3122
56-112.2979 57-112.3126 58-112.3013 59-112.3088 60-112.2981
61-112.3148 62-112.2985 63-112.3161 64-112.3005 65-112.3050
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71 -95.9111 72 -95.8381 73 -95.9029 74 -95.8334 75 -95.9286
76 -95.8332 77 -95.9048 78 -95.8355 79 -95.9062 80 -95.8337
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86 -76.3305 87 -76.3348 88 -76.3448 89 -76.3365 90 -76.3320
91 -76.3394 92 -76.3333 93 -76.3411 94 -76.3402 95 -76.3249
96 -76.3338 97 -76.3389 98 -76.3374 99 -76.3397 100 -76.3345
101 -76.3290 102 -76.3367
E-fermi : -0.1104 XC(G=0): -4.7999 alpha+bet : -5.1078
Fermi energy: -0.1103744992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.51900
E6 (eV) : -16.7431
E8 (eV) : -12.7759
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 496250.49894496274.75971************ 0.00651 -19.78149 -0.16123
Hartree515839.82421515887.60817************ 0.00615 -12.36445 -0.22207
E(xc) -4070.61439 -4069.91050 -4079.78375 0.00001 -0.08216 -0.00245
Local ************************************ -0.01290 31.72613 0.32625
n-local 5147.95951 5126.72338 5211.18831 0.00006 1.37613 0.07646
augment 2635.19783 2651.84301 2611.02164 0.00007 -0.78467 -0.02161
Kinetic 12342.76011 12431.53574 12496.58590 -0.00016 -0.65601 0.09249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.22591 -30.01772 -20.65459 -0.00000 -0.00902 -0.00009
-------------------------------------------------------------------------------------
Total -32.86857 14.49906 -3.18396 -0.00026 -0.57555 0.08774
in kB -11.72587 5.17254 -1.13588 -0.00009 -0.20533 0.03130
external pressure = -2.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.104E+01 0.848E+01 -.617E+03 -.107E+01 -.921E+01 0.604E+03 0.387E-01 0.721E+00 0.128E+02 0.307E-06 -.329E-05 0.199E-04
0.748E+00 -.177E+01 -.382E+04 -.785E+00 0.185E+01 0.383E+04 0.365E-01 -.793E-01 -.130E+02 -.161E-05 -.152E-05 0.138E-04
-.136E+01 -.372E+01 0.135E+03 0.139E+01 0.378E+01 -.137E+03 -.583E-01 -.273E-01 0.188E+01 0.546E-05 0.974E-06 0.108E-04
-.981E+00 0.116E+01 -.221E+04 0.989E+00 -.117E+01 0.221E+04 -.463E-02 -.486E-03 -.168E+01 -.793E-07 0.400E-06 0.846E-05
-.511E+00 -.603E+01 0.137E+03 0.522E+00 0.612E+01 -.139E+03 -.885E-02 -.770E-01 0.187E+01 -.199E-06 0.182E-05 0.125E-04
0.923E+00 0.116E+01 -.221E+04 -.931E+00 -.117E+01 0.221E+04 0.401E-02 -.247E-03 -.168E+01 0.677E-09 0.422E-06 0.853E-05
0.182E+01 -.421E+01 0.135E+03 -.186E+01 0.427E+01 -.137E+03 0.673E-01 -.350E-01 0.188E+01 -.528E-05 0.102E-05 0.108E-04
0.523E-01 0.996E+00 -.221E+04 -.526E-01 -.100E+01 0.221E+04 0.267E-03 -.951E-03 -.169E+01 0.745E-07 0.229E-06 0.106E-04
-.901E+00 -.315E+01 0.136E+03 0.909E+00 0.320E+01 -.138E+03 -.131E-01 -.206E-01 0.184E+01 0.241E-05 0.729E-06 0.139E-04
-.603E+00 0.779E+00 -.221E+04 0.607E+00 -.787E+00 0.221E+04 -.138E-02 -.251E-04 -.169E+01 0.650E-07 0.312E-06 0.853E-05
-.229E+00 -.764E+01 0.134E+03 0.233E+00 0.773E+01 -.136E+03 -.480E-02 -.862E-01 0.192E+01 -.265E-07 0.229E-05 0.759E-05
0.631E+00 0.782E+00 -.221E+04 -.635E+00 -.789E+00 0.221E+04 0.122E-02 -.671E-03 -.169E+01 -.799E-07 0.368E-06 0.876E-05
0.107E+01 -.378E+01 0.137E+03 -.108E+01 0.384E+01 -.139E+03 0.193E-01 -.303E-01 0.186E+01 -.248E-05 0.789E-06 0.144E-04
-.316E-01 0.111E+01 -.221E+04 0.321E-01 -.112E+01 0.221E+04 -.269E-03 -.175E-02 -.168E+01 0.341E-07 0.479E-06 0.100E-04
-.685E+00 -.758E+01 0.136E+03 0.699E+00 0.768E+01 -.138E+03 -.323E-01 -.951E-01 0.187E+01 0.372E-05 0.256E-05 0.126E-04
0.115E+00 0.103E+01 -.221E+04 -.119E+00 -.104E+01 0.221E+04 0.464E-02 -.138E-03 -.169E+01 0.664E-07 0.212E-06 0.878E-05
-.382E+00 -.275E+00 0.135E+03 0.389E+00 0.289E+00 -.137E+03 -.618E-02 0.270E-01 0.189E+01 -.126E-06 -.899E-06 0.962E-05
-.353E-01 0.102E+01 -.221E+04 0.384E-01 -.103E+01 0.221E+04 -.413E-02 0.192E-03 -.169E+01 -.761E-07 0.165E-06 0.910E-05
0.101E+01 -.646E+01 0.136E+03 -.103E+01 0.654E+01 -.138E+03 0.394E-01 -.767E-01 0.188E+01 -.355E-05 0.239E-05 0.126E-04
-.809E-01 0.112E+01 -.221E+04 0.822E-01 -.113E+01 0.221E+04 -.112E-02 0.144E-02 -.168E+01 0.180E-07 0.434E-06 0.934E-05
0.377E+00 -.402E+01 -.847E+03 -.406E+00 0.456E+01 0.844E+03 0.281E-01 -.547E+00 0.338E+01 0.417E-06 0.499E-07 0.141E-05
-.591E+00 0.249E+01 -.927E+03 0.686E+00 -.260E+01 0.930E+03 -.953E-01 0.112E+00 -.334E+01 0.112E-05 -.248E-06 0.119E-05
-.387E+00 -.401E+01 -.847E+03 0.416E+00 0.456E+01 0.844E+03 -.275E-01 -.548E+00 0.337E+01 -.490E-06 0.789E-07 0.139E-05
-.175E+00 0.218E+01 -.930E+03 0.191E+00 -.233E+01 0.933E+03 -.157E-01 0.163E+00 -.355E+01 -.984E-07 0.259E-06 0.155E-05
0.210E-01 -.429E+01 -.849E+03 -.202E-01 0.487E+01 0.845E+03 -.146E-02 -.585E+00 0.344E+01 0.619E-07 0.243E-06 0.268E-05
0.732E+00 0.248E+01 -.927E+03 -.837E+00 -.259E+01 0.931E+03 0.104E+00 0.115E+00 -.337E+01 -.104E-05 -.237E-06 0.125E-05
0.399E+00 -.415E+01 -.847E+03 -.444E+00 0.471E+01 0.843E+03 0.300E-01 -.564E+00 0.341E+01 -.268E-06 -.782E-07 0.169E-05
0.686E-01 0.236E+01 -.929E+03 -.893E-01 -.253E+01 0.932E+03 0.193E-01 0.181E+00 -.341E+01 0.837E-06 0.298E-06 0.125E-05
-.480E+00 -.415E+01 -.847E+03 0.528E+00 0.471E+01 0.843E+03 -.323E-01 -.565E+00 0.339E+01 0.285E-06 -.655E-07 0.162E-05
-.550E-01 0.228E+01 -.928E+03 0.499E-01 -.234E+01 0.932E+03 0.517E-02 0.541E-01 -.340E+01 -.113E-07 -.500E-06 0.149E-05
0.816E-01 -.421E+01 -.849E+03 -.797E-01 0.476E+01 0.846E+03 -.155E-02 -.558E+00 0.343E+01 0.312E-07 0.362E-06 0.213E-05
-.490E-01 0.233E+01 -.929E+03 0.819E-01 -.249E+01 0.932E+03 -.318E-01 0.168E+00 -.341E+01 -.863E-06 0.322E-06 0.130E-05
0.463E+00 -.395E+01 -.847E+03 -.505E+00 0.448E+01 0.843E+03 0.318E-01 -.539E+00 0.338E+01 0.933E-08 0.169E-06 0.142E-05
0.145E+01 0.238E+01 -.930E+03 -.171E+01 -.251E+01 0.934E+03 0.252E+00 0.130E+00 -.354E+01 0.610E-06 -.323E-06 0.168E-05
-.517E+00 -.394E+01 -.847E+03 0.561E+00 0.448E+01 0.843E+03 -.341E-01 -.537E+00 0.336E+01 -.103E-07 0.468E-07 0.143E-05
0.993E-01 0.228E+01 -.925E+03 -.130E+00 -.242E+01 0.928E+03 0.308E-01 0.155E+00 -.320E+01 0.475E-07 0.135E-06 0.896E-06
0.585E-01 -.439E+01 -.848E+03 -.583E-01 0.499E+01 0.845E+03 -.425E-03 -.610E+00 0.346E+01 0.467E-07 -.243E-06 0.248E-05
-.161E+01 0.240E+01 -.929E+03 0.191E+01 -.253E+01 0.933E+03 -.294E+00 0.137E+00 -.351E+01 -.705E-06 -.275E-06 0.168E-05
-----------------------------------------------------------------------------------------------
-.519E+01 -.515E+00 -.108E+00 0.426E-12 0.738E-12 0.466E-11 0.519E+01 0.515E+00 0.109E+00 -.978E-06 -.564E-05 0.404E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72046 1.52829 10.39054 -0.029477 -0.004913 -0.041412
1.88017 0.00463 10.39797 -0.010740 0.008069 0.026490
4.71901 1.52398 13.54467 0.002906 0.004956 -0.021352
1.89932 0.00968 13.54606 -0.003287 -0.008481 0.038624
10.38590 1.52754 10.41067 -0.029864 0.006312 0.009941
7.55949 0.00476 10.39500 0.006370 -0.001781 0.012673
10.38611 1.52765 13.56325 0.003611 -0.001338 0.036593
7.54176 0.01019 13.54306 -0.017672 -0.005269 0.031359
4.72042 4.57156 10.38837 -0.015683 0.014395 -0.020470
1.88155 3.05064 10.39622 0.004215 -0.003964 0.046422
4.71941 4.58029 13.53938 -0.006164 -0.011221 -0.004749
1.90249 3.04865 13.54079 -0.012921 0.003786 0.057711
10.38581 4.57348 10.41014 -0.021669 -0.014567 0.014652
7.55828 3.05053 10.39307 0.014434 0.000394 0.021285
10.38664 4.57283 13.56235 -0.000123 0.003569 0.039641
7.53956 3.04849 13.53764 -0.016606 0.002711 0.041049
4.72068 7.61675 10.38223 0.019202 0.006669 0.018382
1.87955 6.09563 10.40078 -0.033082 -0.006105 -0.005410
4.71989 7.62221 13.52126 -0.022360 -0.005850 0.045627
1.89585 6.09108 13.55168 0.011717 0.008526 0.011915
10.38541 7.61770 10.40811 -0.001123 -0.004580 0.032004
7.56094 6.09549 10.39766 -0.004037 0.003613 -0.003125
10.38823 7.61794 13.55836 -0.008376 0.001457 0.047417
7.54382 6.09067 13.54834 -0.018002 0.003825 0.020462
4.72101 10.66408 10.38422 0.003853 -0.015900 0.005670
1.87769 9.13993 10.40210 -0.047941 0.002055 -0.026516
4.71952 10.65429 13.52752 -0.016938 0.012065 0.022999
1.89313 9.14144 13.55616 0.022359 -0.003698 -0.004831
10.38576 10.66199 10.40889 -0.010032 0.012807 0.024239
7.56193 9.14005 10.39964 -0.010702 -0.002101 -0.014413
10.38764 10.66230 13.55960 -0.005251 -0.003762 0.044610
7.54590 9.14148 13.55295 -0.016946 -0.001217 0.015406
0.92218 1.52841 11.98010 0.013967 -0.005422 -0.053589
3.75509 0.00449 11.96356 0.015617 0.012323 0.002346
6.58368 1.52753 11.96319 0.011991 -0.002060 0.002663
9.41875 0.00512 11.98580 0.021552 0.002294 -0.028578
0.92164 4.57140 11.98124 0.018437 0.011268 -0.031410
3.75718 3.05056 11.96648 0.013545 -0.004693 0.004831
6.58477 4.57315 11.96475 0.013213 0.002858 -0.002898
9.41803 3.05039 11.98600 0.024278 -0.001575 -0.034828
0.92041 7.61704 11.98380 0.025078 0.003044 0.014698
3.75321 6.09605 11.96103 0.017777 -0.017912 -0.005221
6.58844 7.61783 11.96834 0.013001 0.000411 -0.025366
9.41976 6.09528 11.98583 0.015557 -0.000441 -0.019384
0.92084 10.66383 11.98306 0.023327 -0.008897 -0.004742
3.75113 9.13975 11.95705 0.019036 0.010675 -0.013583
6.58722 10.66217 11.96720 0.013694 -0.001008 -0.014390
9.42064 9.14006 11.98537 0.010210 -0.000327 -0.014935
2.84143 1.26342 18.14544 -0.004952 -0.013444 -0.016621
0.94943 3.27860 20.68865 0.007310 0.000603 -0.011121
6.61405 1.26332 18.14569 0.004695 -0.012968 -0.016870
4.72734 3.28067 20.68725 0.000777 0.001431 0.002450
10.39343 1.26539 18.14516 -0.000017 -0.013651 -0.018757
8.50569 3.27889 20.68875 -0.008155 0.000589 -0.009862
2.83816 5.32317 18.14584 -0.005418 -0.011915 -0.016543
0.95063 7.33828 20.69010 -0.007668 0.000412 -0.013692
6.61686 5.32327 18.14629 0.005015 -0.013150 -0.017595
4.72741 7.34118 20.68367 -0.000496 0.001725 0.006622
10.39391 5.32407 18.14528 0.000181 -0.013696 -0.017813
8.50461 7.33857 20.68988 0.007779 0.000616 -0.012332
2.83338 9.38361 18.14565 -0.005859 -0.014150 -0.016185
0.94956 11.40067 20.68909 0.000270 0.002211 -0.013196
6.62112 9.38359 18.14637 0.005352 -0.013556 -0.017425
4.72736 11.39665 20.68475 0.000157 -0.001610 0.005934
10.39463 9.38377 18.14338 -0.000147 -0.012344 -0.018262
8.50569 11.40018 20.68892 -0.000689 0.001961 -0.011956
0.93933 3.25820 16.79604 -0.031358 0.025980 -0.009634
2.83635 1.25768 22.06773 0.003675 -0.010409 -0.010067
4.72581 3.24501 16.78654 0.002222 0.009673 -0.017132
6.61858 1.25756 22.06733 -0.003705 -0.010390 -0.010026
8.51649 3.25577 16.79478 0.029608 0.027000 -0.007508
10.39383 1.25732 22.07077 -0.000058 -0.009306 -0.010522
0.94827 7.32033 16.78320 -0.006648 0.026695 -0.022238
2.83830 5.31660 22.06864 0.002650 -0.007930 -0.011123
4.72733 7.29571 16.81212 -0.000636 0.011422 0.012473
6.61701 5.31677 22.06841 -0.003039 -0.008108 -0.011271
8.50609 7.31725 16.78359 0.008489 0.028010 -0.028878
10.39350 5.31833 22.07010 0.000247 -0.011997 -0.008994
0.94654 11.35611 16.78549 -0.019826 0.010917 -0.014235
2.84175 9.37790 22.06931 0.000504 -0.009572 -0.012783
4.72648 11.39814 16.80374 0.000915 0.042717 -0.003720
6.61389 9.37785 22.06913 -0.001014 -0.009393 -0.012748
8.50881 11.36150 16.78535 0.019625 0.008908 -0.015971
10.39327 9.37836 22.06743 0.000246 -0.009615 -0.006076
2.83837 3.27717 19.37882 -0.001386 -0.003230 0.002985
0.94837 1.24910 19.45387 -0.000028 0.003681 0.012562
6.61649 3.27706 19.37888 0.002285 -0.003535 0.002333
4.72714 1.25147 19.45377 0.000135 0.007665 0.010055
10.39383 3.27798 19.38121 -0.000655 -0.004147 -0.002085
8.50692 1.24918 19.45390 -0.000226 0.004128 0.012756
2.83844 7.33702 19.37768 -0.015376 -0.003593 0.007199
0.95013 5.31110 19.45549 -0.001410 0.006968 0.008517
6.61655 7.33700 19.37729 0.015097 -0.004143 0.007156
4.72740 5.30733 19.45313 0.000094 -0.000280 0.016212
10.39383 7.33911 19.38375 0.000396 -0.006082 -0.010722
8.50492 5.31086 19.45539 0.001059 0.006233 0.008402
2.83815 11.39850 19.37760 -0.009354 -0.006255 0.005502
0.95426 9.36927 19.45517 -0.005171 0.003791 0.006637
6.61670 11.39870 19.37744 0.009728 -0.005531 0.004933
4.72776 9.37037 19.45123 0.000053 0.008032 0.022891
10.39395 11.39525 19.38157 -0.000184 -0.002598 -0.006798
8.50054 9.36940 19.45459 0.004958 0.004226 0.006637
-----------------------------------------------------------------------------------
total drift: -0.001225 -0.000303 0.001356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3894473472 eV
energy without entropy= -665.3894473472 energy(sigma->0) = -665.38944735
d Force = 0.2767764E-02[ 0.239E-02, 0.315E-02] d Energy = 0.2780200E-02-0.124E-04
d Force =-0.3307535E+03[-0.331E+03,-0.331E+03] d Ewald =-0.3307535E+03-0.587E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002780 1 .order -0.002768 -0.003146 -0.002390
(g-gl).g = 0.597E-02 g.g = 0.608E-02 gl.gl = 0.443E-02
g(Force) = 0.608E-02 g(Stress)= 0.000E+00 ortho = 0.392E-03
gamma = 1.34543
trial = 0.47575
opt step = 1.60468 (harmonic = 1.98075) maximal distance =0.01273767
next E = -665.392449 (d E = -0.00578)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 37 -------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) : 0.7385199E-01 (-0.9364683E+00)
number of electron 920.0000004 magnetization
augmentation part 141.1936729 magnetization
free energy = -0.635796590527E+03 energy without entropy= -0.635796590527E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6705
total energy-change (2. order) :-0.4082981E-01 (-0.4885874E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2107657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
1.1386
free energy = -0.635837420336E+03 energy without entropy= -0.635837420336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7984
total energy-change (2. order) :-0.1460021E-01 (-0.1476482E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2032979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
0.6791 0.6791
free energy = -0.635852020551E+03 energy without entropy= -0.635852020551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7215
total energy-change (2. order) : 0.1379635E-03 (-0.9238834E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2023370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
0.8962 0.8962 0.5530
free energy = -0.635851882587E+03 energy without entropy= -0.635851882587E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6886
total energy-change (2. order) : 0.9468623E-03 (-0.2155907E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2024352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
1.4838 1.4838 0.9067 0.5630
free energy = -0.635850935725E+03 energy without entropy= -0.635850935725E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6118
total energy-change (2. order) : 0.2994736E-03 (-0.4048621E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2030771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
1.4991 1.4991 1.1500 1.1500 0.5648
free energy = -0.635850636251E+03 energy without entropy= -0.635850636251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7805
total energy-change (2. order) :-0.1908634E-03 (-0.1241890E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2025665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.4796 1.4626 1.4626 1.1549 0.8946 0.5602
free energy = -0.635850827115E+03 energy without entropy= -0.635850827115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6243
total energy-change (2. order) : 0.1736052E-03 (-0.7971210E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2024857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.6146 1.4552 1.4552 0.5594 0.9950 0.9950 0.8572
free energy = -0.635850653510E+03 energy without entropy= -0.635850653510E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7284
total energy-change (2. order) :-0.6641043E-05 (-0.6630016E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2025009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.5142 1.4905 1.4905 1.0956 1.0956 0.9452 0.5629 0.6515
free energy = -0.635850660151E+03 energy without entropy= -0.635850660151E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7363
total energy-change (2. order) :-0.2369299E-05 (-0.1018101E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2024984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
2.5060 1.5340 1.5340 1.3661 1.3661 1.0026 0.7891 0.5551 0.6342
free energy = -0.635850662520E+03 energy without entropy= -0.635850662520E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7300
total energy-change (2. order) :-0.1027292E-05 (-0.3433703E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2025338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
2.8085 2.3203 1.4674 1.4674 1.1703 1.1703 0.9095 0.8216 0.5669 0.5669
free energy = -0.635850663547E+03 energy without entropy= -0.635850663547E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6598
total energy-change (2. order) :-0.1692853E-05 (-0.3074827E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2025208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.8054 2.1302 1.4918 1.4918 1.2041 1.2041 0.9202 0.9202 0.7756 0.5523
0.5859
free energy = -0.635850665240E+03 energy without entropy= -0.635850665240E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5604
total energy-change (2. order) :-0.1072622E-06 (-0.3107520E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2025378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.7053 2.0174 1.5042 1.5042 1.4541 1.4541 0.9742 0.9742 0.7488 0.7488
0.5590 0.5590
free energy = -0.635850665347E+03 energy without entropy= -0.635850665347E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5202
total energy-change (2. order) :-0.3447785E-06 (-0.3805429E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2025406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.9135 2.3249 1.5143 1.5143 1.4648 1.4648 0.9442 0.9442 0.9708 0.8414
0.6668 0.5532 0.5866
free energy = -0.635850665692E+03 energy without entropy= -0.635850665692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5562
total energy-change (2. order) :-0.6445334E-06 (-0.1178555E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2025430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
3.2195 2.5036 1.7068 1.7068 1.4908 1.4908 1.1158 1.1158 0.9757 0.9757
0.7643 0.6455 0.5627 0.5627
free energy = -0.635850666337E+03 energy without entropy= -0.635850666337E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3811
total energy-change (2. order) :-0.6173650E-06 (-0.2206038E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2025427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
3.4288 2.6894 1.9551 1.4990 1.4990 1.4104 1.4104 1.2065 1.0364 1.0364
0.8142 0.8142 0.6261 0.5752 0.5560
free energy = -0.635850666954E+03 energy without entropy= -0.635850666954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5029
total energy-change (2. order) :-0.3867899E-06 (-0.5879211E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2025474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
3.8404 2.7958 2.1571 1.5011 1.5011 1.5289 1.5289 1.2529 1.0322 1.0322
0.9856 0.8300 0.6638 0.5603 0.5648 0.6008
free energy = -0.635850667341E+03 energy without entropy= -0.635850667341E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.3028254E-06 (-0.1401845E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2025437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
4.4553 2.7294 2.2275 2.2275 1.4984 1.4984 1.4145 1.4145 1.0137 1.0137
0.9539 0.9539 0.7485 0.6880 0.5568 0.5728 0.6090
free energy = -0.635850667644E+03 energy without entropy= -0.635850667644E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3333
total energy-change (2. order) :-0.2558663E-06 (-0.8901681E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
5.1148 2.6620 2.6620 2.3189 1.5001 1.5001 1.4248 1.4248 1.0026 1.0026
1.0362 1.0362 0.7924 0.7810 0.6626 0.5570 0.5719 0.6046
free energy = -0.635850667899E+03 energy without entropy= -0.635850667899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2780
total energy-change (2. order) :-0.1083536E-06 (-0.6259344E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
5.3820 2.7223 2.7223 2.1828 1.4989 1.4989 1.5438 1.5438 1.0589 1.0589
1.0768 1.0768 0.8232 0.8232 0.8033 0.6608 0.5572 0.5715 0.5960
free energy = -0.635850668008E+03 energy without entropy= -0.635850668008E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2509
total energy-change (2. order) :-0.8504139E-07 (-0.4865651E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
6.3520 3.2936 2.9142 2.1139 2.1139 1.4987 1.4987 1.3851 1.3851 0.9989
0.9989 1.0827 1.0827 0.8068 0.8068 0.6972 0.6531 0.5569 0.5729 0.5985
free energy = -0.635850668093E+03 energy without entropy= -0.635850668093E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.6964547E-07 (-0.4400308E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
7.1492 4.2802 2.6640 2.3065 2.3065 1.4990 1.4990 1.5147 1.5147 1.0311
1.0311 1.1175 1.1175 0.9666 0.8254 0.8254 0.6775 0.6418 0.5571 0.5719
0.5950
free energy = -0.635850668163E+03 energy without entropy= -0.635850668163E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3440073E-07 (-0.3796963E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
7.9901 4.5002 2.7210 2.2564 2.2564 1.4983 1.4983 1.5974 1.5974 1.1753
1.1753 1.0462 1.0462 0.9663 0.8157 0.8157 0.7296 0.6695 0.5570 0.6084
0.5755 0.5755
free energy = -0.635850668197E+03 energy without entropy= -0.635850668197E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1934
total energy-change (2. order) :-0.1405715E-07 (-0.3857710E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
8.5166 4.7504 2.7694 2.2855 2.2855 1.4982 1.4982 1.5909 1.5909 1.0597
1.0597 1.1390 1.1390 1.0246 0.7725 0.7725 0.7872 0.7872 0.6545 0.5570
0.5726 0.6227 0.5923
free energy = -0.635850668211E+03 energy without entropy= -0.635850668211E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9895302E-08 (-0.4366966E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2025459 magnetization
free energy = -0.635850668221E+03 energy without entropy= -0.635850668221E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
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E-fermi : -0.1071 XC(G=0): -4.7987 alpha+bet : -5.1078
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k-point 1 : 0.0000 0.0000 0.0000
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498 2.2468 0.00000
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509 2.4948 0.00000
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511 2.5275 0.00000
512 2.5438 0.00000
513 2.5621 0.00000
514 2.6344 0.00000
515 2.6351 0.00000
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517 2.7091 0.00000
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521 2.8243 0.00000
522 2.8414 0.00000
523 2.8497 0.00000
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525 2.9271 0.00000
526 2.9416 0.00000
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532 3.0584 0.00000
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534 3.1279 0.00000
535 3.1465 0.00000
536 3.1505 0.00000
537 3.1755 0.00000
538 3.1850 0.00000
539 3.1873 0.00000
540 3.1996 0.00000
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542 3.2522 0.00000
543 3.2887 0.00000
544 3.3146 0.00000
545 3.3388 0.00000
546 3.3668 0.00000
547 3.3893 0.00000
548 3.4321 0.00000
549 3.4408 0.00000
550 3.4658 0.00000
551 3.5234 0.00000
552 3.5683 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
41.289 47.420 -0.000 0.045 -0.001 -0.000 0.062 -0.001
47.420 54.464 -0.000 0.052 -0.001 -0.000 0.071 -0.001
-0.000 -0.000 8.544 0.000 0.000 11.576 0.000 0.000
0.045 0.052 0.000 8.542 -0.001 0.000 11.574 -0.001
-0.001 -0.001 0.000 -0.001 8.544 0.000 -0.001 11.576
-0.000 -0.000 11.576 0.000 0.000 15.704 0.000 0.000
0.062 0.071 0.000 11.574 -0.001 0.000 15.701 -0.001
-0.001 -0.001 0.000 -0.001 11.576 0.000 -0.001 15.704
total augmentation occupancy for first ion, spin component: 1
13.188 -8.920 -0.004 4.594 -0.227 0.000 -1.644 0.094
-8.920 6.975 0.003 -3.990 0.190 -0.000 1.286 -0.071
-0.004 0.003 3.616 -0.000 0.001 -1.061 0.000 -0.000
4.594 -3.990 -0.000 3.943 -0.073 0.000 -1.180 0.036
-0.227 0.190 0.001 -0.073 3.648 -0.000 0.036 -1.075
0.000 -0.000 -1.061 0.000 -0.000 0.373 -0.000 0.000
-1.644 1.286 0.000 -1.180 0.036 -0.000 0.425 -0.014
0.094 -0.071 -0.000 0.036 -1.075 0.000 -0.014 0.367
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.54234
E6 (eV) : -16.7567
E8 (eV) : -12.7856
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 497024.40960497067.16073************ 0.00708 -21.83784 -0.72236
Hartree516619.23270516676.04090************ 0.00640 -13.52258 -0.38562
E(xc) -4070.66191 -4069.92882 -4079.78008 0.00001 -0.08707 -0.00228
Local ************************************ -0.01375 34.92541 1.05829
n-local 5147.74422 5127.02143 5211.32329 0.00000 1.37744 0.02576
augment 2635.14068 2651.84990 2611.01711 0.00010 -0.80884 -0.01663
Kinetic 12343.16508 12431.32623 12496.78609 -0.00004 -0.64343 0.05280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.24887 -30.04143 -20.69918 -0.00000 -0.00937 -0.00009
-------------------------------------------------------------------------------------
Total -32.98740 14.63012 -2.87629 -0.00020 -0.60628 0.00986
in kB -11.76826 5.21930 -1.02612 -0.00007 -0.21629 0.00352
external pressure = -2.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.102E+00 -.409E+01 -.848E+03 -.132E+00 0.464E+01 0.844E+03 0.133E-01 -.550E+00 0.337E+01 0.149E-05 -.334E-06 0.360E-05
-.250E+00 0.250E+01 -.930E+03 0.209E+00 -.268E+01 0.934E+03 0.438E-01 0.198E+00 -.343E+01 0.142E-05 -.341E-06 0.305E-05
-.160E+00 -.413E+01 -.848E+03 0.192E+00 0.468E+01 0.844E+03 -.162E-01 -.555E+00 0.334E+01 -.156E-05 -.249E-06 0.355E-05
-.665E-01 0.199E+01 -.930E+03 0.635E-01 -.201E+01 0.933E+03 0.354E-02 0.172E-01 -.343E+01 -.924E-07 0.160E-06 0.234E-05
0.555E-01 -.449E+01 -.849E+03 -.532E-01 0.511E+01 0.846E+03 -.101E-02 -.631E+00 0.343E+01 0.108E-07 -.156E-06 0.465E-05
0.284E+00 0.250E+01 -.930E+03 -.232E+00 -.267E+01 0.934E+03 -.545E-01 0.182E+00 -.344E+01 -.138E-05 -.320E-06 0.287E-05
0.186E+00 -.409E+01 -.848E+03 -.218E+00 0.466E+01 0.844E+03 0.207E-01 -.589E+00 0.333E+01 0.125E-05 -.263E-06 0.387E-05
0.102E+01 0.237E+01 -.932E+03 -.132E+01 -.248E+01 0.935E+03 0.307E+00 0.120E+00 -.359E+01 0.260E-05 -.630E-07 0.308E-05
-.237E+00 -.400E+01 -.848E+03 0.272E+00 0.457E+01 0.844E+03 -.231E-01 -.582E+00 0.331E+01 -.133E-05 -.259E-06 0.369E-05
0.383E-01 0.232E+01 -.926E+03 -.618E-01 -.247E+01 0.929E+03 0.245E-01 0.162E+00 -.317E+01 -.424E-07 -.251E-06 0.218E-05
0.467E-01 -.425E+01 -.848E+03 -.457E-01 0.482E+01 0.845E+03 -.112E-02 -.564E+00 0.347E+01 0.331E-07 -.438E-06 0.458E-05
-.111E+01 0.237E+01 -.931E+03 0.144E+01 -.249E+01 0.935E+03 -.341E+00 0.129E+00 -.357E+01 -.258E-05 -.158E-06 0.291E-05
-----------------------------------------------------------------------------------------------
-.529E+01 -.664E+00 0.712E+00 -.267E-12 -.243E-12 -.196E-10 0.529E+01 0.664E+00 -.711E+00 -.176E-05 0.882E-05 -.456E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72082 1.52842 10.39558 -0.023458 -0.004667 -0.060485
1.87860 0.00576 10.40512 0.001316 -0.002763 -0.010488
4.71735 1.52451 13.54875 0.018644 -0.003053 -0.022983
1.90010 0.00848 13.55261 -0.002870 0.004509 0.010621
10.38591 1.52678 10.41748 -0.019612 0.011673 -0.018550
7.56051 0.00606 10.40175 0.006203 -0.011169 -0.017270
10.38455 1.52767 13.56985 0.019267 -0.002865 0.020246
7.54179 0.00923 13.54949 -0.021156 0.006818 0.002171
4.72040 4.57158 10.39377 -0.009843 0.011776 -0.047749
1.87980 3.05011 10.40443 0.015324 0.000975 0.001203
4.71867 4.57881 13.54378 0.003054 0.005475 -0.012218
1.90352 3.04923 13.54811 -0.019162 -0.001966 0.019624
10.38542 4.57543 10.41737 -0.010791 -0.027747 -0.015525
7.55969 3.04984 10.40023 0.011017 0.005186 -0.011869
10.38600 4.57260 13.56936 0.009351 0.008106 0.018815
7.54082 3.04901 13.54468 -0.030116 -0.001792 0.000460
4.72090 7.61704 10.38891 0.016832 0.004458 -0.017704
1.87882 6.09466 10.40672 -0.022641 0.003737 -0.029097
4.72107 7.62164 13.52672 -0.036914 -0.002637 0.025016
1.89624 6.09212 13.55715 0.019317 -0.004016 0.000215
10.38443 7.61857 10.41707 0.011094 -0.010192 -0.008811
7.56159 6.09465 10.40399 -0.000138 0.010310 -0.028445
10.38960 7.61775 13.56640 -0.014020 0.003793 0.016746
7.54183 6.09150 13.55374 -0.007082 -0.011041 0.008243
4.72095 10.66368 10.39034 0.006916 -0.011511 -0.029156
1.87788 9.14029 10.40751 -0.041006 -0.001913 -0.041696
4.71990 10.65584 13.53242 -0.019548 0.000077 0.007416
1.89311 9.14100 13.56128 0.033120 0.001632 -0.006874
10.38499 10.65990 10.41698 0.001588 0.026375 -0.011054
7.56237 9.14027 10.40595 -0.004012 -0.004140 -0.038239
10.38821 10.66267 13.56713 -0.004486 -0.009010 0.017511
7.54256 9.14109 13.55800 0.003387 0.006199 0.012405
0.92198 1.52822 11.98617 0.006383 -0.001844 0.012038
3.75517 0.00469 11.96715 0.004666 0.013056 0.046786
6.58403 1.52771 11.96856 0.011564 -0.001176 0.047624
9.41949 0.00469 11.99103 0.004985 0.003050 0.027533
0.92180 4.57183 11.98673 0.006151 0.004836 0.025950
3.75718 3.05054 11.97037 0.000536 -0.007172 0.038193
6.58490 4.57264 11.96906 0.012667 0.002718 0.048495
9.41918 3.05058 11.99076 0.005779 -0.001951 0.021507
0.92145 7.61714 11.98865 0.005297 0.003106 0.047883
3.75355 6.09563 11.96521 0.009425 -0.009528 0.037067
6.58822 7.61756 11.97240 0.011888 0.002591 0.005131
9.41996 6.09570 11.99212 0.001803 -0.001587 0.031626
0.92153 10.66349 11.98806 0.005731 -0.006066 0.040985
3.75163 9.14001 11.96224 0.012185 0.004135 0.016904
6.58720 10.66277 11.97105 0.011811 -0.004019 0.032566
9.42046 9.13987 11.99252 -0.000642 0.000427 0.031918
2.84118 1.26466 18.14006 0.000616 -0.016776 0.005765
0.94895 3.27889 20.68426 0.005528 0.002821 -0.009928
6.61423 1.26446 18.14052 0.000019 -0.016220 0.003351
4.72742 3.28139 20.68270 0.000022 -0.000421 0.011164
10.39349 1.26523 18.13978 -0.000820 -0.005037 -0.003134
8.50614 3.27917 20.68420 -0.005744 0.002728 -0.007667
2.83767 5.32307 18.14105 -0.003312 -0.004873 0.003459
0.94928 7.33839 20.68540 -0.000979 0.002733 -0.009403
6.61739 5.32327 18.14143 0.002799 -0.006073 0.002880
4.72740 7.34227 20.67957 0.000240 -0.001819 0.008881
10.39388 5.32636 18.13911 0.000264 -0.024876 -0.001086
8.50598 7.33866 20.68540 0.000333 0.002864 -0.009002
2.83200 9.38444 18.14189 -0.003697 -0.014890 0.000773
0.94861 11.40169 20.68459 0.003094 -0.000761 -0.011237
6.62265 9.38439 18.14223 0.001834 -0.014331 0.002740
4.72737 11.39616 20.68047 0.000343 0.005161 0.011249
10.39444 9.38425 18.13556 0.001346 -0.008338 0.001384
8.50665 11.40122 20.68448 -0.003791 -0.000880 -0.010092
0.93409 3.25678 16.78901 -0.019591 0.027235 0.003840
2.83664 1.25724 22.06184 0.002894 -0.010001 -0.004696
4.72609 3.24292 16.77679 0.001481 0.011109 0.002349
6.61832 1.25712 22.06142 -0.002991 -0.009911 -0.004487
8.52146 3.25433 16.78762 0.018540 0.028633 0.007256
10.39381 1.25702 22.06318 -0.000009 -0.009163 0.000935
0.94675 7.31911 16.77305 -0.001430 0.027947 -0.002241
2.83836 5.31635 22.06261 0.002513 -0.007233 -0.005795
4.72728 7.29307 16.80872 -0.000473 0.014163 0.019728
6.61694 5.31648 22.06230 -0.002939 -0.007509 -0.005599
8.50775 7.31594 16.77272 0.003011 0.029640 -0.008395
10.39351 5.31781 22.06288 0.000288 -0.011418 0.002061
0.94350 11.35331 16.77659 -0.012164 0.013481 0.002341
2.84162 9.37765 22.06307 0.000732 -0.009341 -0.007383
4.72659 11.39869 16.79768 0.000646 0.042916 0.010562
6.61402 9.37764 22.06276 -0.001286 -0.009135 -0.006890
8.51177 11.35882 16.77621 0.012201 0.010552 0.001015
10.39327 9.37792 22.06061 0.000296 -0.008882 0.004640
2.83819 3.27750 19.37391 -0.001686 -0.004990 -0.009335
0.94855 1.24942 19.45129 0.000159 0.003023 -0.014943
6.61663 3.27743 19.37407 0.003306 -0.004867 -0.010495
4.72720 1.25211 19.45110 -0.000933 0.006955 -0.023537
10.39388 3.27881 19.37709 -0.001291 -0.011140 -0.009766
8.50669 1.24939 19.45137 0.000628 0.004482 -0.014585
2.83768 7.33749 19.37381 -0.016923 -0.005690 -0.006125
0.94971 5.31144 19.45291 0.002549 0.007825 -0.020021
6.61745 7.33745 19.37327 0.015815 -0.005651 -0.005764
4.72737 5.30738 19.45045 0.000481 -0.000473 -0.014201
10.39369 7.33955 19.37762 0.001290 -0.011693 -0.015193
8.50538 5.31142 19.45289 -0.003229 0.005232 -0.020822
2.83768 11.39924 19.37343 -0.011455 -0.012134 -0.008117
0.95182 9.36964 19.45232 0.011726 0.002996 -0.021160
6.61720 11.39943 19.37328 0.011850 -0.012626 -0.008983
4.72776 9.37059 19.44909 0.001033 0.009295 -0.008363
10.39390 11.39542 19.37594 -0.000079 -0.000267 -0.010858
8.50297 9.36966 19.45175 -0.012862 0.004430 -0.021754
-----------------------------------------------------------------------------------
total drift: -0.001543 -0.000313 0.000684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3930065176 eV
energy without entropy= -665.3930065176 energy(sigma->0) = -665.39300652
d Force = 0.3532986E-02[ 0.139E-02, 0.567E-02] d Energy = 0.3559170E-02-0.262E-04
d Force =-0.7855612E+03[-0.786E+03,-0.785E+03] d Ewald =-0.7855612E+03-0.109E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 38 -------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5752
total energy-change (2. order) : 0.1314627E-01 (-0.9958289E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2015443 magnetization
free energy = -0.635837521940E+03 energy without entropy= -0.635837521940E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6707
total energy-change (2. order) :-0.4328203E-02 (-0.5189355E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2030469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
1.1392
free energy = -0.635841850143E+03 energy without entropy= -0.635841850143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7992
total energy-change (2. order) :-0.1556301E-02 (-0.1566336E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2020378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
0.6778 0.6778
free energy = -0.635843406444E+03 energy without entropy= -0.635843406444E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7201
total energy-change (2. order) : 0.1859781E-04 (-0.9860588E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2020353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
0.8930 0.8930 0.5487
free energy = -0.635843387846E+03 energy without entropy= -0.635843387846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) : 0.9939223E-04 (-0.2238567E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2020751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
1.4865 1.4865 0.9135 0.5578
free energy = -0.635843288454E+03 energy without entropy= -0.635843288454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6155
total energy-change (2. order) : 0.2720147E-04 (-0.4370965E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2022454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
1.4990 1.4990 1.1585 1.1585 0.5596
free energy = -0.635843261253E+03 energy without entropy= -0.635843261253E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7735
total energy-change (2. order) :-0.2081761E-04 (-0.1341440E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2022036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.5203 1.4716 1.4716 1.1562 0.9082 0.5555
free energy = -0.635843282070E+03 energy without entropy= -0.635843282070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6255
total energy-change (2. order) : 0.1803917E-04 (-0.9186685E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2021850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.6037 1.4530 1.4530 0.5548 1.0183 1.0183 0.8833
free energy = -0.635843264031E+03 energy without entropy= -0.635843264031E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 9) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 30
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 30
--------------------------------------------
eigenvalue-minimisations : 6660
total energy-change (2. order) :-0.5666807E-06 (-0.5400519E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2021825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.5117 1.5147 1.5147 1.1732 1.1732 0.9661 0.5561 0.7271
free energy = -0.635843264598E+03 energy without entropy= -0.635843264598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7585
total energy-change (2. order) :-0.3887399E-06 (-0.2079579E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2021800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.4929 1.5332 1.5332 1.3443 1.3443 1.0062 0.5521 0.7740 0.6784
free energy = -0.635843264987E+03 energy without entropy= -0.635843264987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6492
total energy-change (2. order) :-0.1178269E-06 (-0.5117367E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2021821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
2.6626 2.4049 1.4775 1.4775 1.2207 1.2207 0.9709 0.8051 0.5611 0.5611
free energy = -0.635843265104E+03 energy without entropy= -0.635843265104E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6082
total energy-change (2. order) :-0.2215529E-06 (-0.2969226E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2021874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
2.7722 2.1201 1.5026 1.5026 1.2706 1.2706 0.9360 0.9360 0.8129 0.5510
0.5838
free energy = -0.635843265326E+03 energy without entropy= -0.635843265326E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4373
total energy-change (2. order) :-0.3616151E-07 (-0.3601147E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2021830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
2.7029 2.0836 1.5114 1.5114 1.3934 1.3934 0.9295 0.9295 0.8036 0.8036
0.5513 0.5513
free energy = -0.635843265362E+03 energy without entropy= -0.635843265362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4157
total energy-change (2. order) :-0.4730828E-07 (-0.3806222E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2021862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.9977 2.3003 1.5041 1.5041 1.5886 1.5886 0.9678 0.9678 0.9910 0.8978
0.6579 0.5506 0.5762
free energy = -0.635843265409E+03 energy without entropy= -0.635843265409E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4183
total energy-change (2. order) :-0.1213193E-06 (-0.2651355E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2021847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
3.2329 2.5677 1.5025 1.5025 1.6696 1.6696 1.0757 1.0757 0.9448 0.9448
0.8075 0.6310 0.5569 0.5569
free energy = -0.635843265531E+03 energy without entropy= -0.635843265531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3115
total energy-change (2. order) :-0.5551556E-07 (-0.5010336E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2021864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
3.4270 2.6305 1.9979 1.9979 1.4978 1.4978 1.1554 1.1554 1.0438 1.0438
0.8334 0.8334 0.6144 0.5678 0.5513
free energy = -0.635843265586E+03 energy without entropy= -0.635843265586E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.6570190E-07 (-0.5802534E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2021863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
4.4041 2.7286 2.1960 1.5028 1.5028 1.7088 1.4530 1.2196 1.0228 1.0228
0.9839 0.8325 0.7846 0.5523 0.5657 0.6117
free energy = -0.635843265652E+03 energy without entropy= -0.635843265652E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2740
total energy-change (2. order) :-0.5550100E-07 (-0.7451745E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2021864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
5.0072 2.7375 2.3632 1.5023 1.5023 1.6498 1.6498 1.2020 1.0183 1.0183
1.0522 0.8350 0.7489 0.7489 0.6151 0.5521 0.5646
free energy = -0.635843265707E+03 energy without entropy= -0.635843265707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.2178422E-07 (-0.6198623E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2021864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
5.8995 2.8996 2.6305 1.5018 1.5018 1.7993 1.7993 1.3350 1.0253 1.0253
1.1605 0.9435 0.8513 0.8513 0.5518 0.5672 0.6295 0.5984
free energy = -0.635843265729E+03 energy without entropy= -0.635843265729E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2242
total energy-change (2. order) :-0.2594606E-07 (-0.5600429E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2021865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
6.2510 2.8627 2.8627 1.5029 1.5029 2.0059 1.6200 1.6200 1.0390 1.0390
1.0388 1.0388 0.8361 0.7751 0.7751 0.6190 0.5682 0.5502 0.5419
free energy = -0.635843265755E+03 energy without entropy= -0.635843265755E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2065
total energy-change (2. order) :-0.7072231E-08 (-0.3790887E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2021865 magnetization
free energy = -0.635843265762E+03 energy without entropy= -0.635843265762E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0410 2 -92.0458 3 -92.0452 4 -92.0436 5 -92.0525
6 -92.0427 7 -92.0645 8 -92.0432 9 -92.0398 10 -92.0441
11 -92.0424 12 -92.0373 13 -92.0526 14 -92.0409 15 -92.0591
16 -92.0366 17 -92.0339 18 -92.0472 19 -92.0314 20 -92.0493
21 -92.0519 22 -92.0439 23 -92.0445 24 -92.0494 25 -92.0362
26 -92.0480 27 -92.0351 28 -92.0555 29 -92.0520 30 -92.0455
31 -92.0490 32 -92.0560 33 -72.6017 34 -72.5898 35 -72.5898
36 -72.6072 37 -72.6021 38 -72.5902 39 -72.5918 40 -72.6092
41 -72.6031 42 -72.5886 43 -72.5961 44 -72.6052 45 -72.6028
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.54998
E6 (eV) : -16.7611
E8 (eV) : -12.7888
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 497276.97981497325.77301************ 0.00736 -22.50734 -0.90708
Hartree516873.58852516933.35128************ 0.00652 -13.89991 -0.43952
E(xc) -4070.67766 -4069.93507 -4079.77904 0.00002 -0.08867 -0.00223
Local ************************************ -0.01417 35.96726 1.29922
n-local 5147.67521 5127.11997 5211.36764 -0.00002 1.37791 0.00912
augment 2635.12181 2651.85193 2611.01538 0.00010 -0.81672 -0.01502
Kinetic 12343.29942 12431.25978 12496.85297 -0.00000 -0.63915 0.03988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.25639 -30.04920 -20.71366 -0.00000 -0.00948 -0.00010
-------------------------------------------------------------------------------------
Total -33.02389 14.67483 -2.77378 -0.00019 -0.61610 -0.01571
in kB -11.78128 5.23525 -0.98955 -0.00007 -0.21979 -0.00560
external pressure = -2.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.533E+01 -.713E+00 0.980E+00 -.217E-12 0.674E-12 0.500E-11 0.533E+01 0.712E+00 -.979E+00 0.789E-06 0.158E-04 -.575E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72093 1.52846 10.39722 -0.021486 -0.004586 -0.066713
1.87809 0.00613 10.40745 0.005259 -0.006306 -0.022580
4.71681 1.52469 13.55008 0.023771 -0.005685 -0.023534
1.90035 0.00809 13.55474 -0.002718 0.008747 0.001469
10.38592 1.52653 10.41969 -0.016257 0.013421 -0.027870
7.56085 0.00649 10.40395 0.006154 -0.014235 -0.027052
10.38405 1.52768 13.57200 0.024362 -0.003367 0.014917
7.54180 0.00892 13.55159 -0.022308 0.010764 -0.007370
4.72039 4.57159 10.39553 -0.007930 0.010921 -0.056661
1.87923 3.04994 10.40711 0.018960 0.002596 -0.013588
4.71842 4.57833 13.54522 0.006062 0.010945 -0.014680
1.90386 3.04943 13.55050 -0.021167 -0.003833 0.007194
10.38530 4.57607 10.41973 -0.007230 -0.032052 -0.025397
7.56015 3.04961 10.40256 0.009899 0.006751 -0.022709
10.38579 4.57253 13.57165 0.012431 0.009592 0.012025
7.54123 3.04918 13.54697 -0.034538 -0.003255 -0.012795
4.72097 7.61714 10.39108 0.016042 0.003739 -0.029504
1.87858 6.09435 10.40866 -0.019228 0.006952 -0.036842
4.72146 7.62146 13.52849 -0.041660 -0.001585 0.018271
1.89636 6.09246 13.55893 0.021806 -0.008122 -0.003629
10.38411 7.61885 10.42000 0.015103 -0.012032 -0.022167
7.56180 6.09438 10.40605 0.001149 0.012500 -0.036712
10.39004 7.61769 13.56903 -0.015868 0.004559 0.006726
7.54118 6.09177 13.55551 -0.003534 -0.015912 0.004232
4.72094 10.66355 10.39233 0.007915 -0.010085 -0.040539
1.87794 9.14041 10.40928 -0.038741 -0.003207 -0.046656
4.72003 10.65634 13.53401 -0.020398 -0.003838 0.002284
1.89311 9.14086 13.56295 0.036629 0.003376 -0.007545
10.38474 10.65922 10.41963 0.005398 0.030809 -0.022599
7.56251 9.14034 10.40801 -0.001814 -0.004809 -0.046015
10.38839 10.66279 13.56959 -0.004242 -0.010731 0.008656
7.54148 9.14096 13.55965 0.010007 0.008629 0.011413
0.92191 1.52816 11.98814 0.003876 -0.000695 0.033460
3.75520 0.00475 11.96832 0.001103 0.013303 0.061282
6.58415 1.52777 11.97031 0.011388 -0.000896 0.062269
9.41973 0.00454 11.99273 -0.000419 0.003296 0.045854
0.92185 4.57197 11.98852 0.002136 0.002767 0.044665
3.75718 3.05054 11.97164 -0.003698 -0.007984 0.049061
6.58495 4.57248 11.97047 0.012465 0.002691 0.065249
9.41956 3.05064 11.99231 -0.000235 -0.002070 0.039910
0.92179 7.61717 11.99023 -0.001133 0.003123 0.058694
3.75367 6.09549 11.96658 0.006690 -0.006806 0.050859
6.58814 7.61747 11.97372 0.011542 0.003299 0.015095
9.42002 6.09583 11.99418 -0.002714 -0.001974 0.048289
0.92175 10.66338 11.98969 0.000004 -0.005148 0.055897
3.75180 9.14010 11.96394 0.009939 0.002008 0.026846
6.58720 10.66296 11.97231 0.011196 -0.005004 0.047899
9.42040 9.13981 11.99486 -0.004224 0.000685 0.047236
2.84110 1.26507 18.13831 0.002443 -0.017852 0.013044
0.94879 3.27898 20.68283 0.004961 0.003541 -0.009541
6.61428 1.26483 18.13883 -0.001515 -0.017269 0.009924
4.72745 3.28162 20.68122 -0.000227 -0.001029 0.014012
10.39351 1.26518 18.13803 -0.001086 -0.002230 0.001930
8.50628 3.27926 20.68272 -0.004967 0.003426 -0.006953
2.83751 5.32303 18.13948 -0.002619 -0.002571 0.009976
0.94883 7.33843 20.68387 0.001216 0.003494 -0.008021
6.61757 5.32326 18.13985 0.002073 -0.003760 0.009547
4.72740 7.34262 20.67823 0.000477 -0.002988 0.009616
10.39386 5.32711 18.13710 0.000284 -0.028521 0.004339
8.50643 7.33869 20.68394 -0.002105 0.003606 -0.007924
2.83155 9.38471 18.14067 -0.003002 -0.015122 0.006293
0.94829 11.40202 20.68312 0.004027 -0.001742 -0.010612
6.62315 9.38464 18.14088 0.000699 -0.014574 0.009297
4.72737 11.39600 20.67908 0.000402 0.007386 0.012979
10.39437 9.38440 18.13301 0.001835 -0.007034 0.007774
8.50697 11.40156 20.68303 -0.004813 -0.001820 -0.009494
0.93237 3.25632 16.78671 -0.015778 0.027639 0.008266
2.83674 1.25709 22.05992 0.002638 -0.009867 -0.002935
4.72618 3.24223 16.77362 0.001242 0.011555 0.008751
6.61824 1.25698 22.05949 -0.002757 -0.009756 -0.002663
8.52309 3.25387 16.78529 0.014955 0.029154 0.012107
10.39380 1.25693 22.06071 0.000004 -0.009109 0.004699
0.94625 7.31871 16.76974 0.000255 0.028351 0.004340
2.83838 5.31627 22.06065 0.002468 -0.007005 -0.004043
4.72726 7.29221 16.80761 -0.000423 0.015038 0.022127
6.61692 5.31638 22.06030 -0.002906 -0.007311 -0.003731
8.50829 7.31552 16.76918 0.001258 0.030168 -0.001671
10.39351 5.31764 22.06052 0.000300 -0.011227 0.005699
0.94251 11.35239 16.77369 -0.009684 0.014285 0.007783
2.84157 9.37757 22.06103 0.000805 -0.009265 -0.005604
4.72663 11.39888 16.79571 0.000560 0.043003 0.015273
6.61406 9.37757 22.06069 -0.001369 -0.009051 -0.004966
8.51274 11.35795 16.77323 0.009803 0.011059 0.006588
10.39327 9.37778 22.05839 0.000310 -0.008641 0.008157
2.83813 3.27761 19.37231 -0.001787 -0.005558 -0.013339
0.94861 1.24952 19.45045 0.000223 0.002825 -0.023899
6.61668 3.27755 19.37250 0.003643 -0.005295 -0.014675
4.72722 1.25232 19.45022 -0.001276 0.006717 -0.034468
10.39389 3.27908 19.37574 -0.001495 -0.013425 -0.012267
8.50662 1.24945 19.45054 0.000899 0.004615 -0.023491
2.83743 7.33764 19.37254 -0.017419 -0.006363 -0.010456
0.94957 5.31155 19.45207 0.003840 0.008100 -0.029318
6.61774 7.33760 19.37196 0.016041 -0.006133 -0.009972
4.72736 5.30740 19.44957 0.000607 -0.000523 -0.024096
10.39364 7.33969 19.37563 0.001584 -0.013529 -0.016636
8.50553 5.31160 19.45207 -0.004627 0.004897 -0.030342
2.83753 11.39948 19.37207 -0.012134 -0.014051 -0.012553
0.95102 9.36976 19.45139 0.017230 0.002745 -0.030208
6.61737 11.39967 19.37193 0.012532 -0.014941 -0.013510
4.72776 9.37067 19.44839 0.001345 0.009702 -0.018541
10.39389 11.39548 19.37410 -0.000049 0.000494 -0.012190
8.50376 9.36974 19.45082 -0.018663 0.004509 -0.030997
-----------------------------------------------------------------------------------
total drift: -0.001616 -0.000301 0.000494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3932443510 eV
energy without entropy= -665.3932443510 energy(sigma->0) = -665.39324435
d Force = 0.2262738E-03[-0.223E-05, 0.455E-03] d Energy = 0.2378334E-03-0.116E-04
d Force =-0.2563806E+03[-0.256E+03,-0.256E+03] d Ewald =-0.2563806E+03-0.592E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 39 -------------------------------------------
--------------------------------------- Iteration 39( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) : 0.4620248E-01 (-0.4499571E+00)
number of electron 920.0000004 magnetization
augmentation part 141.1986216 magnetization
free energy = -0.635797063274E+03 energy without entropy= -0.635797063274E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.2715600E-01 (-0.3219149E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2042018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
1.0790
free energy = -0.635824219278E+03 energy without entropy= -0.635824219278E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7932
total energy-change (2. order) :-0.8022893E-02 (-0.7972182E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2020213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
0.8686 0.4342
free energy = -0.635832242172E+03 energy without entropy= -0.635832242172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7320
total energy-change (2. order) :-0.1048195E-03 (-0.6090973E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2012907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
0.6833 0.8886 0.8886
free energy = -0.635832346991E+03 energy without entropy= -0.635832346991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6739
total energy-change (2. order) : 0.5677562E-03 (-0.1411659E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2015264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
1.4425 1.4425 0.9123 0.5745
free energy = -0.635831779235E+03 energy without entropy= -0.635831779235E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6265
total energy-change (2. order) : 0.8865132E-04 (-0.1714679E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2015216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.4581 1.4581 1.1537 1.1537 0.6183
free energy = -0.635831690584E+03 energy without entropy= -0.635831690584E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7829
total energy-change (2. order) :-0.1085097E-03 (-0.6847793E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2012859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
2.4450 1.4422 1.4422 1.1499 0.8794 0.5984
free energy = -0.635831799093E+03 energy without entropy= -0.635831799093E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.9400764E-04 (-0.3804110E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2012964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
2.5971 1.4567 1.4567 0.9966 0.9966 0.6062 0.7703
free energy = -0.635831705086E+03 energy without entropy= -0.635831705086E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7900
total energy-change (2. order) :-0.6187940E-05 (-0.7685760E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2013100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.4744 1.4554 1.4554 1.0491 1.0491 0.9028 0.5954 0.5954
free energy = -0.635831711274E+03 energy without entropy= -0.635831711274E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6476
total energy-change (2. order) : 0.2919987E-06 (-0.4857101E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2012961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.4307 1.4980 1.4980 1.3304 1.3304 1.1148 0.8092 0.6175 0.5752
free energy = -0.635831710982E+03 energy without entropy= -0.635831710982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7273
total energy-change (2. order) :-0.4603353E-06 (-0.1850077E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2012990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
2.8914 2.1918 1.4294 1.4294 1.1624 1.1624 0.8458 0.8458 0.5914 0.5786
free energy = -0.635831711442E+03 energy without entropy= -0.635831711442E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6091
total energy-change (2. order) :-0.2531160E-06 (-0.2339325E-06)
number of electron 920.0000004 magnetization
augmentation part 141.2012808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.7956 2.1748 1.4508 1.4508 1.1884 1.1884 0.9264 0.9264 0.7848 0.6119
0.5604
free energy = -0.635831711695E+03 energy without entropy= -0.635831711695E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6250
total energy-change (2. order) :-0.1111766E-07 (-0.2486846E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2012981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
2.7496 1.4515 1.4515 1.9158 1.5541 1.5541 0.9960 0.9960 0.7507 0.7507
0.5820 0.5745
free energy = -0.635831711706E+03 energy without entropy= -0.635831711706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5268
total energy-change (2. order) :-0.7910421E-07 (-0.1043632E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2013003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.9501 2.2252 1.4543 1.4543 1.5719 1.3772 0.9405 0.9405 0.9329 0.9329
0.6596 0.6192 0.5619
free energy = -0.635831711785E+03 energy without entropy= -0.635831711785E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) :-0.8523057E-07 (-0.3166345E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2012999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
3.3443 2.3715 1.4368 1.4368 1.5795 1.5795 1.2359 1.2359 0.9427 0.9427
0.7534 0.6475 0.5690 0.5841
free energy = -0.635831711871E+03 energy without entropy= -0.635831711871E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3430
total energy-change (2. order) :-0.1095177E-06 (-0.1259919E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2013005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
3.4234 2.3092 2.3092 1.4463 1.4463 1.3385 1.3385 1.2186 1.0241 1.0241
0.8068 0.8068 0.5650 0.6066 0.6066
free energy = -0.635831711980E+03 energy without entropy= -0.635831711980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 57
--------------------------------------------
eigenvalue-minimisations : 4465
total energy-change (2. order) :-0.7777999E-07 (-0.3059231E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2013023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
3.5681 2.4154 2.4154 1.4481 1.4481 1.2975 1.2975 1.1278 1.0886 1.0886
0.8358 0.8358 0.6425 0.6425 0.5653 0.5792
free energy = -0.635831712058E+03 energy without entropy= -0.635831712058E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.4089088E-07 (-0.6288114E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
4.2812 2.5535 2.2723 2.2723 1.4460 1.4460 1.4013 1.4013 1.2199 0.9419
0.9419 0.9641 0.7720 0.6678 0.5653 0.5944 0.6176
free energy = -0.635831712099E+03 energy without entropy= -0.635831712099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.7603376E-07 (-0.6621283E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
3.9486 2.6749 2.4531 2.4531 1.4472 1.4472 1.3465 1.3465 1.1723 0.9574
0.9574 0.9794 0.8485 0.8485 0.6497 0.6149 0.5658 0.5842
free energy = -0.635831712175E+03 energy without entropy= -0.635831712175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2438
total energy-change (2. order) :-0.1845183E-07 (-0.4253192E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
4.5363 2.8127 2.3807 2.2393 1.4458 1.4458 1.3666 1.3666 1.1461 1.1461
1.0560 1.0560 0.8813 0.8045 0.5650 0.6622 0.6622 0.6023 0.6023
free energy = -0.635831712193E+03 energy without entropy= -0.635831712193E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2461
total energy-change (2. order) :-0.2856541E-07 (-0.5296645E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
5.3273 3.0169 2.2061 2.2061 2.2085 1.4461 1.4461 1.3775 1.3775 1.2266
1.1115 0.9534 0.9534 0.8405 0.8405 0.6585 0.6585 0.5645 0.5942 0.5942
free energy = -0.635831712222E+03 energy without entropy= -0.635831712222E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.2472370E-07 (-0.5379916E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
5.7621 3.4856 2.6124 2.6124 2.2066 1.4464 1.4464 1.3694 1.3694 1.1243
1.1243 1.0258 1.0258 0.8900 0.8900 0.8420 0.6640 0.6459 0.5648 0.5986
0.5882
free energy = -0.635831712247E+03 energy without entropy= -0.635831712247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1831
total energy-change (2. order) :-0.1142325E-07 (-0.3393557E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
7.0590 3.3200 3.0602 2.5041 2.0140 1.4444 1.4444 1.4258 1.4258 1.3002
1.3002 0.9936 0.9936 0.9563 0.8583 0.8583 0.7198 0.6686 0.6337 0.5644
0.5876 0.5876
free energy = -0.635831712258E+03 energy without entropy= -0.635831712258E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5238689E-08 (-0.3277841E-09)
number of electron 920.0000004 magnetization
augmentation part 141.2013026 magnetization
free energy = -0.635831712263E+03 energy without entropy= -0.635831712263E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0343 2 -92.0417 3 -92.0441 4 -92.0406 5 -92.0491
6 -92.0383 7 -92.0609 8 -92.0406 9 -92.0336 10 -92.0409
11 -92.0407 12 -92.0333 13 -92.0490 14 -92.0365 15 -92.0554
16 -92.0339 17 -92.0298 18 -92.0421 19 -92.0277 20 -92.0471
21 -92.0481 22 -92.0395 23 -92.0405 24 -92.0466 25 -92.0310
26 -92.0426 27 -92.0323 28 -92.0537 29 -92.0482 30 -92.0413
31 -92.0453 32 -92.0531 33 -72.5988 34 -72.5865 35 -72.5865
36 -72.6042 37 -72.5991 38 -72.5869 39 -72.5885 40 -72.6060
41 -72.5997 42 -72.5855 43 -72.5930 44 -72.6024 45 -72.5996
46 -72.5834 47 -72.5921 48 -72.6006 49-112.3227 50-112.2972
51-112.3218 52-112.2977 53-112.3104 54-112.2968 55-112.3220
56-112.2944 57-112.3224 58-112.3041 59-112.3085 60-112.2946
61-112.3246 62-112.2955 63-112.3268 64-112.3020 65-112.3042
66-112.2956 67 -95.9135 68 -95.8332 69 -95.9165 70 -95.8330
71 -95.9120 72 -95.8495 73 -95.9023 74 -95.8344 75 -95.9334
76 -95.8346 77 -95.9038 78 -95.8439 79 -95.9081 80 -95.8377
81 -95.9230 82 -95.8379 83 -95.9082 84 -95.8389 85 -76.3409
86 -76.3304 87 -76.3405 88 -76.3452 89 -76.3269 90 -76.3313
91 -76.3408 92 -76.3326 93 -76.3416 94 -76.3413 95 -76.3254
96 -76.3328 97 -76.3416 98 -76.3360 99 -76.3421 100 -76.3361
101 -76.3252 102 -76.3355
E-fermi : -0.1068 XC(G=0): -4.7978 alpha+bet : -5.1078
Fermi energy: -0.1067753811
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5608 2.00000
2 -74.5530 2.00000
3 -74.5517 2.00000
4 -74.5511 2.00000
5 -74.5463 2.00000
6 -74.5453 2.00000
7 -74.5450 2.00000
8 -74.5417 2.00000
9 -74.5387 2.00000
10 -74.5382 2.00000
11 -74.5382 2.00000
12 -74.5359 2.00000
13 -74.5316 2.00000
14 -74.5306 2.00000
15 -74.5282 2.00000
16 -74.5246 2.00000
17 -39.0144 2.00000
18 -38.9906 2.00000
19 -38.9903 2.00000
20 -38.9523 2.00000
21 -38.9521 2.00000
22 -38.9384 2.00000
23 -38.9378 2.00000
24 -38.8811 2.00000
25 -38.8810 2.00000
26 -38.8806 2.00000
27 -38.8805 2.00000
28 -38.8609 2.00000
29 -38.8605 2.00000
30 -38.8205 2.00000
31 -38.8201 2.00000
32 -38.8196 2.00000
33 -38.7915 2.00000
34 -38.7901 2.00000
35 -38.7885 2.00000
36 -38.7881 2.00000
37 -38.7833 2.00000
38 -38.7832 2.00000
39 -38.7686 2.00000
40 -38.7684 2.00000
41 -38.7668 2.00000
42 -38.7663 2.00000
43 -38.7654 2.00000
44 -38.7651 2.00000
45 -38.7608 2.00000
46 -38.7509 2.00000
47 -38.7473 2.00000
48 -38.7458 2.00000
49 -38.7453 2.00000
50 -38.7444 2.00000
51 -38.7443 2.00000
52 -38.7394 2.00000
53 -38.7358 2.00000
54 -38.7306 2.00000
55 -38.7305 2.00000
56 -38.7220 2.00000
57 -38.7216 2.00000
58 -38.7215 2.00000
59 -38.7213 2.00000
60 -38.7026 2.00000
61 -38.6167 2.00000
62 -38.5865 2.00000
63 -38.5846 2.00000
64 -38.5540 2.00000
65 -24.3299 2.00000
66 -24.3162 2.00000
67 -24.3158 2.00000
68 -24.3153 2.00000
69 -24.3150 2.00000
70 -24.3105 2.00000
71 -24.3098 2.00000
72 -24.2955 2.00000
73 -24.2951 2.00000
74 -24.2760 2.00000
75 -24.2758 2.00000
76 -24.2745 2.00000
77 -24.2742 2.00000
78 -24.2178 2.00000
79 -24.2159 2.00000
80 -24.2002 2.00000
81 -24.2001 2.00000
82 -24.1611 2.00000
83 -24.1590 2.00000
84 -24.1563 2.00000
85 -24.1555 2.00000
86 -24.1547 2.00000
87 -24.1533 2.00000
88 -24.1527 2.00000
89 -24.1500 2.00000
90 -24.1464 2.00000
91 -24.1461 2.00000
92 -24.1451 2.00000
93 -24.1446 2.00000
94 -24.1415 2.00000
95 -24.1412 2.00000
96 -24.1405 2.00000
97 -24.1402 2.00000
98 -24.1399 2.00000
99 -24.1393 2.00000
100 -24.1309 2.00000
101 -24.1305 2.00000
102 -24.1302 2.00000
103 -24.1286 2.00000
104 -24.1279 2.00000
105 -24.1277 2.00000
106 -24.1267 2.00000
107 -24.1255 2.00000
108 -24.1231 2.00000
109 -24.1218 2.00000
110 -24.1189 2.00000
111 -24.1186 2.00000
112 -24.1184 2.00000
113 -24.1172 2.00000
114 -24.1159 2.00000
115 -24.1117 2.00000
116 -24.1093 2.00000
117 -24.1078 2.00000
118 -24.1043 2.00000
119 -24.1041 2.00000
120 -24.1040 2.00000
121 -24.1038 2.00000
122 -24.1015 2.00000
123 -24.0998 2.00000
124 -24.0991 2.00000
125 -24.0989 2.00000
126 -24.0987 2.00000
127 -24.0978 2.00000
128 -24.0975 2.00000
129 -24.0973 2.00000
130 -24.0920 2.00000
131 -24.0913 2.00000
132 -24.0903 2.00000
133 -24.0901 2.00000
134 -24.0898 2.00000
135 -24.0889 2.00000
136 -24.0877 2.00000
137 -24.0872 2.00000
138 -24.0863 2.00000
139 -24.0861 2.00000
140 -24.0851 2.00000
141 -24.0850 2.00000
142 -24.0846 2.00000
143 -24.0842 2.00000
144 -24.0837 2.00000
145 -24.0836 2.00000
146 -24.0827 2.00000
147 -24.0808 2.00000
148 -24.0803 2.00000
149 -24.0796 2.00000
150 -24.0775 2.00000
151 -24.0728 2.00000
152 -24.0703 2.00000
153 -24.0700 2.00000
154 -24.0666 2.00000
155 -20.5719 2.00000
156 -19.9515 2.00000
157 -19.9512 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.56401
E6 (eV) : -16.7693
E8 (eV) : -12.7947
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 497814.73262497873.66893************ 0.00977 -20.97179 -0.17817
Hartree517417.28051517481.64362************ 0.00675 -13.05571 -0.24275
E(xc) -4070.64582 -4069.88827 -4079.71290 0.00002 -0.08537 -0.00226
Local ************************************ -0.01670 33.60193 0.36189
n-local 5147.44114 5127.18162 5211.22086 0.00007 1.39145 0.07612
augment 2635.10423 2651.86109 2611.02559 0.00009 -0.80318 -0.02085
Kinetic 12343.44758 12431.05626 12496.27395 -0.00007 -0.67789 0.10162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.26949 -30.06330 -20.74620 -0.00000 -0.00932 -0.00013
-------------------------------------------------------------------------------------
Total -33.28395 14.58139 -3.15256 -0.00006 -0.60989 0.09546
in kB -11.87405 5.20191 -1.12468 -0.00002 -0.21758 0.03405
external pressure = -2.60 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.313E+01 -.380E+01 0.135E+03 -.314E+01 0.385E+01 -.137E+03 0.138E-01 -.298E-01 0.193E+01 0.161E-05 0.279E-06 -.110E-04
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0.357E+00 0.889E+00 -.221E+04 -.371E+00 -.897E+00 0.221E+04 0.167E-01 -.138E-02 -.167E+01 -.628E-06 -.202E-06 -.107E-04
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0.107E+00 -.403E+01 -.848E+03 -.896E-01 0.457E+01 0.845E+03 -.166E-01 -.545E+00 0.327E+01 0.692E-06 -.524E-07 -.529E-05
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0.302E-01 -.444E+01 -.851E+03 -.276E-01 0.507E+01 0.847E+03 -.388E-02 -.637E+00 0.353E+01 0.716E-07 -.137E-06 -.501E-05
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0.410E+00 -.406E+01 -.849E+03 -.411E+00 0.459E+01 0.845E+03 0.103E-01 -.534E+00 0.331E+01 0.104E-05 0.121E-06 -.481E-05
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0.725E-01 -.472E+01 -.850E+03 -.713E-01 0.538E+01 0.846E+03 0.876E-04 -.672E+00 0.345E+01 0.118E-06 -.428E-06 -.540E-05
0.499E+00 0.261E+01 -.932E+03 -.424E+00 -.279E+01 0.935E+03 -.809E-01 0.180E+00 -.344E+01 0.294E-06 0.280E-06 -.444E-05
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0.847E+00 0.233E+01 -.933E+03 -.119E+01 -.244E+01 0.937E+03 0.365E+00 0.104E+00 -.362E+01 -.416E-06 0.274E-06 -.483E-05
0.278E+00 -.406E+01 -.849E+03 -.271E+00 0.464E+01 0.845E+03 0.819E-03 -.599E+00 0.328E+01 0.989E-06 -.188E-06 -.470E-05
0.173E-01 0.236E+01 -.927E+03 -.375E-01 -.251E+01 0.930E+03 0.212E-01 0.156E+00 -.313E+01 -.835E-07 0.409E-06 -.360E-05
0.495E-01 -.407E+01 -.849E+03 -.489E-01 0.459E+01 0.846E+03 -.676E-03 -.520E+00 0.349E+01 -.144E-07 0.638E-06 -.521E-05
-.900E+00 0.235E+01 -.933E+03 0.127E+01 -.246E+01 0.936E+03 -.394E+00 0.114E+00 -.361E+01 0.554E-06 0.325E-06 -.490E-05
-----------------------------------------------------------------------------------------------
-.542E+01 -.773E+00 0.433E+00 -.258E-13 -.157E-12 -.310E-10 0.542E+01 0.773E+00 -.432E+00 0.472E-05 0.413E-05 -.127E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72036 1.52837 10.39793 -0.009174 -0.002229 -0.006202
1.87729 0.00662 10.41115 0.008994 -0.014050 0.000631
4.71664 1.52482 13.55179 0.028561 -0.004638 0.019405
1.90074 0.00766 13.55896 0.000289 0.015098 0.010532
10.38532 1.52655 10.42297 -0.005781 0.009559 -0.001163
7.56173 0.00678 10.40723 0.000456 -0.012758 0.002881
10.38397 1.52756 13.57675 0.026920 -0.001885 0.018674
7.54098 0.00871 13.55540 -0.008811 0.010596 0.010408
4.72008 4.57201 10.39684 -0.001496 0.000142 -0.005222
1.87883 3.04970 10.41181 0.015497 0.006263 -0.004507
4.71818 4.57780 13.54747 0.012486 0.012478 0.016088
1.90372 3.04966 13.55542 -0.013865 -0.007072 0.004901
10.38478 4.57611 10.42338 -0.000317 -0.024088 0.001825
7.56142 3.04942 10.40627 -0.001655 0.007176 0.004351
10.38586 4.57274 13.57656 0.014773 0.006662 0.016124
7.54074 3.04938 13.55097 -0.019255 -0.005100 0.004934
4.72171 7.61747 10.39422 0.004487 -0.003747 -0.008087
1.87739 6.09399 10.41105 -0.007329 0.012603 0.003353
4.72065 7.62104 13.53264 -0.023850 0.004163 0.012333
1.89743 6.09282 13.56228 0.021440 -0.013078 0.017514
10.38406 7.61896 10.42486 0.012622 -0.010100 0.000149
7.56226 6.09431 10.40870 0.003192 0.005749 -0.003629
10.39031 7.61774 13.57439 -0.012291 0.003993 0.011432
7.53978 6.09171 13.55910 0.007393 -0.009656 0.019892
4.72120 10.66291 10.39470 0.004701 0.005883 -0.005903
1.87661 9.14052 10.41097 -0.022829 -0.004740 0.001961
4.71951 10.65718 13.53721 -0.008789 -0.011913 0.014663
1.89446 9.14071 13.56592 0.036325 0.005233 0.019568
10.38446 10.65904 10.42393 0.007190 0.024770 0.002663
7.56273 9.14031 10.41030 0.004999 0.000029 -0.011067
10.38859 10.66262 13.57469 -0.001363 -0.008689 0.013641
7.53973 9.14103 13.56329 0.019142 0.004395 0.025109
0.92193 1.52801 11.99325 -0.006346 0.002511 0.012125
3.75529 0.00538 11.97290 -0.001899 -0.005056 -0.012813
6.58480 1.52785 11.97605 -0.007167 -0.002035 -0.030135
9.42019 0.00439 11.99777 -0.008339 0.007230 0.022186
0.92202 4.57234 11.99368 -0.007266 -0.004736 0.010300
3.75704 3.05023 11.97595 -0.000334 0.001526 -0.015566
6.58550 4.57226 11.97565 -0.003805 0.007101 -0.013772
9.42028 3.05068 11.99683 -0.010564 -0.002951 0.031270
0.92242 7.61735 11.99551 -0.010226 -0.000809 0.003401
3.75414 6.09497 11.97114 -0.005772 0.009622 -0.017346
6.58843 7.61743 11.97686 -0.000059 0.004192 0.009021
9.42004 6.09603 11.99998 -0.006524 -0.007538 0.006549
0.92219 10.66297 11.99495 -0.009150 0.003186 0.007316
3.75249 9.14034 11.96824 -0.008575 -0.006079 -0.024125
6.58761 10.66316 11.97655 -0.001246 -0.009156 0.002465
9.42013 9.13971 12.00117 -0.005685 0.003351 -0.004672
2.84103 1.26519 18.13538 0.005379 -0.018120 0.010406
0.94867 3.27930 20.67969 0.001616 0.003468 -0.013957
6.61434 1.26491 18.13592 -0.004119 -0.017352 0.007036
4.72749 3.28204 20.67885 -0.000416 -0.000975 0.004307
10.39351 1.26499 18.13468 -0.001379 0.001024 -0.000827
8.50638 3.27957 20.67956 -0.001444 0.003375 -0.011391
2.83710 5.32287 18.13681 0.000737 -0.000218 0.007299
0.94802 7.33863 20.68058 0.000768 0.004206 -0.010337
6.61798 5.32312 18.13711 -0.000926 -0.001370 0.007067
4.72741 7.34321 20.67598 0.000576 -0.004018 -0.001976
10.39385 5.32750 18.13334 -0.000090 -0.031736 0.000349
8.50722 7.33888 20.68080 -0.001713 0.004274 -0.011728
2.83056 9.38467 18.13851 0.001471 -0.014664 0.002608
0.94784 11.40261 20.67986 0.001544 -0.002401 -0.013626
6.62414 9.38460 18.13860 -0.003585 -0.014277 0.006151
4.72740 11.39596 20.67685 0.000323 0.008333 0.001941
10.39432 9.38444 18.12832 0.001728 -0.005214 0.005621
8.50740 11.40215 20.67985 -0.002250 -0.002483 -0.013212
0.92845 3.25645 16.78255 -0.007357 0.027526 0.016165
2.83702 1.25644 22.05607 0.003162 -0.009146 0.000002
4.72640 3.24133 16.76775 0.000788 0.011778 0.020168
6.61797 1.25634 22.05563 -0.003340 -0.009095 0.000353
8.52681 3.25405 16.78120 0.006811 0.028898 0.019441
10.39378 1.25640 22.05606 0.000073 -0.008024 0.010382
0.94529 7.31900 16.76344 0.003563 0.028084 0.016207
2.83851 5.31585 22.05667 0.003356 -0.006196 -0.000786
4.72721 7.29110 16.80628 -0.000392 0.016120 0.025349
6.61677 5.31593 22.05628 -0.003717 -0.006340 -0.000203
8.50939 7.31582 16.76221 -0.002047 0.029803 0.011635
10.39352 5.31690 22.05614 0.000240 -0.010694 0.010610
0.94021 11.35115 16.76832 -0.004254 0.014758 0.017511
2.84152 9.37707 22.05686 0.002389 -0.008672 -0.001885
4.72673 11.40084 16.79242 0.000351 0.041557 0.022558
6.61409 9.37710 22.05646 -0.002784 -0.008559 -0.000897
8.51499 11.35667 16.76767 0.004567 0.011638 0.016473
10.39329 9.37718 22.05436 0.000186 -0.007879 0.012040
2.83795 3.27761 19.36870 0.000231 -0.004036 -0.010401
0.94873 1.24983 19.44792 -0.000268 0.000748 -0.028119
6.61690 3.27759 19.36889 0.001257 -0.003947 -0.011622
4.72721 1.25297 19.44724 -0.001143 0.001552 -0.036722
10.39387 3.27910 19.37267 -0.001242 -0.011980 -0.008213
8.50650 1.24976 19.44805 0.001342 0.002392 -0.027654
2.83630 7.33770 19.36969 -0.010412 -0.005055 -0.009520
0.94945 5.31207 19.44933 0.004323 0.003671 -0.032635
6.61891 7.33766 19.36903 0.009281 -0.004770 -0.008716
4.72737 5.30742 19.44696 0.000600 -0.000571 -0.027704
10.39361 7.33946 19.37111 0.001271 -0.011015 -0.009344
8.50565 5.31214 19.44935 -0.004983 0.000752 -0.033689
2.83679 11.39943 19.36895 -0.007048 -0.011840 -0.011155
0.95011 9.37010 19.44845 0.021601 -0.000143 -0.032884
6.61816 11.39958 19.36878 0.007376 -0.012594 -0.011845
4.72781 9.37118 19.44633 0.001032 0.005670 -0.024368
10.39385 11.39561 19.37007 -0.000082 0.000888 -0.006171
8.50460 9.37007 19.44786 -0.022659 0.001458 -0.033549
-----------------------------------------------------------------------------------
total drift: -0.001754 -0.000273 0.000136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3957210491 eV
energy without entropy= -665.3957210491 energy(sigma->0) = -665.39572105
d Force = 0.2470647E-02[ 0.112E-02, 0.382E-02] d Energy = 0.2476698E-02-0.605E-05
d Force =-0.5454571E+03[-0.546E+03,-0.545E+03] d Ewald =-0.5454570E+03-0.103E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002477 1 .order -0.002471 -0.003820 -0.001121
(g-gl).g = 0.563E-02 g.g = 0.493E-02 gl.gl = 0.608E-02
g(Force) = 0.493E-02 g(Stress)= 0.000E+00 ortho =-0.606E-05
gamma = 0.92554
trial = 0.77516
opt step = 1.09707 (harmonic = 1.09707) maximal distance =0.00893383
next E = -665.395948 (d E = -0.00270)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 40 -------------------------------------------
--------------------------------------- Iteration 40( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.1158321E-01 (-0.7759635E-01)
number of electron 920.0000004 magnetization
augmentation part 141.2007171 magnetization
free energy = -0.635820129046E+03 energy without entropy= -0.635820129046E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6639
total energy-change (2. order) :-0.4674537E-02 (-0.5548641E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2014697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
1.0816
free energy = -0.635824803583E+03 energy without entropy= -0.635824803583E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7939
total energy-change (2. order) :-0.1388397E-02 (-0.1376554E-02)
number of electron 920.0000004 magnetization
augmentation part 141.2009813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
0.8690 0.4355
free energy = -0.635826191981E+03 energy without entropy= -0.635826191981E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7310
total energy-change (2. order) :-0.1679338E-04 (-0.1062645E-03)
number of electron 920.0000004 magnetization
augmentation part 141.2008480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
0.6867 0.8896 0.8896
free energy = -0.635826208774E+03 energy without entropy= -0.635826208774E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) : 0.9745834E-04 (-0.2430111E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2009692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
1.4437 1.4437 0.9134 0.5766
free energy = -0.635826111316E+03 energy without entropy= -0.635826111316E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6274
total energy-change (2. order) : 0.1350675E-04 (-0.2979273E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2009839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.4518 1.4518 1.1549 1.1549 0.6218
free energy = -0.635826097809E+03 energy without entropy= -0.635826097809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7826
total energy-change (2. order) :-0.1886410E-04 (-0.1197397E-04)
number of electron 920.0000004 magnetization
augmentation part 141.2009395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
2.4557 1.4507 1.4507 1.1572 0.8809 0.6012
free energy = -0.635826116673E+03 energy without entropy= -0.635826116673E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6217
total energy-change (2. order) : 0.1589771E-04 (-0.7143370E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2009396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.5818 1.4532 1.4532 1.0000 1.0000 0.6085 0.7971
free energy = -0.635826100775E+03 energy without entropy= -0.635826100775E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7759
total energy-change (2. order) :-0.9462674E-06 (-0.1124975E-05)
number of electron 920.0000004 magnetization
augmentation part 141.2009337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.4644 1.4579 1.4579 1.0592 1.0592 0.9029 0.6043 0.6043
free energy = -0.635826101722E+03 energy without entropy= -0.635826101722E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6469
total energy-change (2. order) :-0.1504668E-07 (-0.7283814E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2009290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
2.4347 1.4928 1.4928 1.3206 1.3206 1.1295 0.8055 0.6271 0.5830
free energy = -0.635826101737E+03 energy without entropy= -0.635826101737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 11) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 39
--------------------------------------------
eigenvalue-minimisations : 6484
total energy-change (2. order) :-0.7344352E-07 (-0.2556311E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2009353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.9229 2.1631 1.4344 1.4344 1.1778 1.1778 0.8457 0.8457 0.5966 0.5780
free energy = -0.635826101810E+03 energy without entropy= -0.635826101810E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5725
total energy-change (2. order) :-0.5280890E-07 (-0.3473917E-07)
number of electron 920.0000004 magnetization
augmentation part 141.2009243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.7682 2.1602 1.4565 1.4565 1.2135 1.2135 0.9268 0.9268 0.7904 0.6153
0.5623
free energy = -0.635826101863E+03 energy without entropy= -0.635826101863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4468
total energy-change (2. order) :-0.5355105E-08 (-0.3682229E-08)
number of electron 920.0000004 magnetization
augmentation part 141.2009243 magnetization
free energy = -0.635826101868E+03 energy without entropy= -0.635826101868E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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101 -76.3246 102 -76.3356
E-fermi : -0.1071 XC(G=0): -4.7976 alpha+bet : -5.1078
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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47.415 54.459 -0.000 0.051 -0.001 -0.000 0.070 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.098 -0.074 -0.000 0.037 -1.066 0.000 -0.015 0.363
------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.56985
E6 (eV) : -16.7727
E8 (eV) : -12.7972
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 498038.18540498101.34072************ 0.01077 -20.33413 0.12677
Hartree517643.28290517709.56528************ 0.00684 -12.70511 -0.16067
E(xc) -4070.63280 -4069.86906 -4079.68559 0.00002 -0.08400 -0.00228
Local ************************************ -0.01774 32.61961 -0.02967
n-local 5147.34521 5127.20816 5211.16038 0.00011 1.39705 0.10415
augment 2635.09659 2651.86464 2611.02952 0.00009 -0.79758 -0.02331
Kinetic 12343.51106 12430.97322 12496.03525 -0.00010 -0.69395 0.12711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.27495 -30.06918 -20.75968 -0.00000 -0.00926 -0.00015
-------------------------------------------------------------------------------------
Total -33.38927 14.54421 -3.30812 0.00001 -0.60736 0.14195
in kB -11.91163 5.18865 -1.18017 0.00000 -0.21668 0.05064
external pressure = -2.63 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 32.537201000 0.000000000 0.000000000 0.030734051
length of vectors
11.332600000 12.179700000 32.537201000 0.088241004 0.082103829 0.030734051
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.827E+01 -.460E-01 0.192E+04 0.807E+01 0.505E-01 -.193E+04 0.189E+00 -.569E-02 0.442E+01 0.848E-04 -.525E-05 -.333E-03
-.595E+01 0.255E+00 0.192E+04 0.574E+01 -.256E+00 -.192E+04 0.223E+00 -.169E-01 0.443E+01 0.176E-04 -.444E-04 -.499E-03
-.891E+01 0.175E+01 0.236E+03 0.876E+01 -.178E+01 -.231E+03 0.179E+00 0.219E-01 -.447E+01 0.324E-04 -.156E-04 -.345E-03
-.125E+02 -.245E+01 0.236E+03 0.124E+02 0.249E+01 -.232E+03 0.115E+00 -.227E-01 -.457E+01 0.214E-04 0.179E-04 -.480E-03
-.859E+01 -.582E-01 0.192E+04 0.844E+01 0.599E-01 -.192E+04 0.159E+00 0.621E-02 0.441E+01 0.578E-05 0.508E-05 -.472E-03
-.114E+02 0.506E-01 0.192E+04 0.112E+02 -.611E-01 -.192E+04 0.169E+00 -.167E-02 0.443E+01 -.608E-04 0.105E-04 -.449E-03
-.915E+01 0.645E+00 0.230E+03 0.896E+01 -.659E+00 -.225E+03 0.229E+00 0.129E-01 -.436E+01 -.226E-04 0.276E-04 -.559E-03
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-.618E+01 -.120E+00 0.192E+04 0.596E+01 0.120E+00 -.192E+04 0.233E+00 0.792E-02 0.443E+01 -.267E-04 0.175E-04 -.557E-03
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0.173E+02 0.617E-02 0.251E+04 -.173E+02 0.652E-02 -.251E+04 -.417E-01 -.618E-02 0.771E-02 0.445E-04 0.195E-04 -.219E-02
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-.906E+01 0.760E+01 -.621E+03 0.939E+01 -.825E+01 0.608E+03 -.318E+00 0.640E+00 0.131E+02 0.188E-03 0.285E-04 0.818E-03
-.205E+01 -.904E+00 -.383E+04 0.208E+01 0.914E+00 0.384E+04 -.379E-01 -.133E-01 -.131E+02 0.822E-04 -.514E-04 0.909E-03
0.819E+01 0.745E+01 -.620E+03 -.849E+01 -.809E+01 0.607E+03 0.293E+00 0.625E+00 0.131E+02 -.181E-03 0.145E-04 0.832E-03
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0.958E+00 0.911E+01 -.620E+03 -.990E+00 -.991E+01 0.607E+03 0.344E-01 0.795E+00 0.127E+02 -.437E-05 -.642E-04 0.121E-02
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0.415E+01 -.435E+01 0.132E+03 -.419E+01 0.442E+01 -.134E+03 0.390E-01 -.361E-01 0.193E+01 -.376E-03 -.187E-04 0.676E-03
0.334E-01 0.655E+00 -.221E+04 -.338E-01 -.660E+00 0.221E+04 0.468E-03 -.273E-02 -.166E+01 -.130E-05 0.514E-04 0.680E-03
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0.340E+01 -.375E+01 0.134E+03 -.342E+01 0.381E+01 -.136E+03 0.129E-01 -.296E-01 0.194E+01 -.165E-03 -.313E-04 0.917E-03
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0.401E+00 0.860E+00 -.221E+04 -.417E+00 -.867E+00 0.221E+04 0.193E-01 -.147E-02 -.167E+01 0.209E-04 0.384E-04 0.631E-03
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0.831E-01 -.478E+01 -.850E+03 -.824E-01 0.545E+01 0.846E+03 0.469E-03 -.679E+00 0.345E+01 -.298E-05 0.153E-04 0.456E-03
0.544E+00 0.264E+01 -.932E+03 -.460E+00 -.282E+01 0.935E+03 -.888E-01 0.178E+00 -.344E+01 -.385E-04 -.157E-04 0.359E-03
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0.832E+00 0.232E+01 -.934E+03 -.119E+01 -.242E+01 0.937E+03 0.382E+00 0.991E-01 -.363E+01 0.625E-04 -.178E-04 0.381E-03
0.453E+00 -.408E+01 -.849E+03 -.458E+00 0.466E+01 0.845E+03 0.924E-02 -.600E+00 0.328E+01 -.633E-04 0.563E-05 0.364E-03
0.168E-01 0.237E+01 -.927E+03 -.366E-01 -.252E+01 0.930E+03 0.206E-01 0.153E+00 -.311E+01 -.663E-06 -.170E-04 0.285E-03
0.522E-01 -.401E+01 -.849E+03 -.519E-01 0.452E+01 0.846E+03 -.394E-03 -.508E+00 0.350E+01 -.530E-06 -.147E-04 0.450E-03
-.882E+00 0.235E+01 -.933E+03 0.127E+01 -.245E+01 0.937E+03 -.409E+00 0.109E+00 -.361E+01 -.626E-04 -.201E-04 0.381E-03
-----------------------------------------------------------------------------------------------
-.546E+01 -.799E+00 0.219E+00 0.130E-12 0.137E-12 -.682E-11 0.546E+01 0.798E+00 -.205E+00 -.336E-03 0.372E-04 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72012 1.52834 10.39822 -0.004174 -0.001259 0.018748
1.87696 0.00682 10.41269 0.010543 -0.017257 0.010220
4.71658 1.52487 13.55250 0.030564 -0.004198 0.037291
1.90090 0.00748 13.56072 0.001549 0.017747 0.014257
10.38507 1.52656 10.42434 -0.001448 0.007962 0.009881
7.56209 0.00691 10.40859 -0.001898 -0.012159 0.015255
10.38393 1.52751 13.57872 0.027984 -0.001270 0.020202
7.54065 0.00862 13.55698 -0.003197 0.010522 0.017780
4.71995 4.57218 10.39739 0.001129 -0.004294 0.016003
1.87867 3.04960 10.41377 0.014064 0.007787 -0.000770
4.71808 4.57758 13.54840 0.015168 0.013117 0.028875
1.90367 3.04975 13.55747 -0.010816 -0.008417 0.003896
10.38457 4.57613 10.42490 0.002545 -0.020798 0.013075
7.56195 3.04934 10.40780 -0.006430 0.007355 0.015531
10.38588 4.57283 13.57860 0.015749 0.005449 0.017790
7.54054 3.04947 13.55263 -0.012898 -0.005868 0.012293
4.72201 7.61760 10.39553 -0.000286 -0.006839 0.000755
1.87690 6.09385 10.41205 -0.002428 0.014934 0.019959
4.72031 7.62086 13.53436 -0.016466 0.006556 0.009847
1.89787 6.09297 13.56366 0.021291 -0.015148 0.026278
10.38404 7.61900 10.42688 0.011593 -0.009303 0.009366
7.56245 6.09428 10.40980 0.004029 0.002971 0.010042
10.39043 7.61776 13.57662 -0.010800 0.003760 0.013327
7.53920 6.09168 13.56059 0.011937 -0.007044 0.026377
4.72130 10.66265 10.39569 0.003386 0.012470 0.008399
1.87605 9.14056 10.41168 -0.016290 -0.005371 0.022038
4.71929 10.65752 13.53853 -0.003954 -0.015284 0.019780
1.89503 9.14065 13.56715 0.036205 0.006009 0.030832
10.38434 10.65896 10.42571 0.007930 0.022278 0.013099
7.56282 9.14029 10.41125 0.007794 0.002021 0.003374
10.38868 10.66255 13.57681 -0.000161 -0.007842 0.015660
7.53900 9.14106 13.56480 0.022937 0.002629 0.030774
0.92194 1.52794 11.99537 -0.010567 0.003844 0.003261
3.75533 0.00564 11.97480 -0.003214 -0.012701 -0.043570
6.58507 1.52788 11.97844 -0.014750 -0.002500 -0.068440
9.42037 0.00433 11.99986 -0.011630 0.008855 0.012337
0.92210 4.57250 11.99582 -0.011162 -0.007862 -0.003977
3.75699 3.05010 11.97774 0.000979 0.005482 -0.042387
6.58573 4.57217 11.97780 -0.010517 0.008911 -0.046547
9.42058 3.05070 11.99871 -0.014855 -0.003313 0.027653
0.92268 7.61743 11.99770 -0.014047 -0.002446 -0.019582
3.75433 6.09476 11.97303 -0.010922 0.016468 -0.045648
6.58855 7.61741 11.97816 -0.004863 0.004559 0.006487
9.42006 6.09610 12.00239 -0.008095 -0.009839 -0.010786
0.92237 10.66280 11.99714 -0.012973 0.006663 -0.012870
3.75278 9.14045 11.97003 -0.016174 -0.009440 -0.045244
6.58778 10.66324 11.97831 -0.006423 -0.010864 -0.016391
9.42002 9.13967 12.00379 -0.006265 0.004450 -0.026217
2.84100 1.26524 18.13416 0.006615 -0.018232 0.009376
0.94862 3.27943 20.67838 0.000238 0.003430 -0.015709
6.61436 1.26494 18.13471 -0.005213 -0.017385 0.005902
4.72750 3.28221 20.67787 -0.000494 -0.000961 0.000342
10.39351 1.26492 18.13329 -0.001505 0.002375 -0.001893
8.50642 3.27970 20.67825 0.000009 0.003347 -0.013168
2.83693 5.32280 18.13570 0.002144 0.000761 0.006251
0.94768 7.33871 20.67921 0.000603 0.004500 -0.011224
6.61816 5.32306 18.13598 -0.002187 -0.000380 0.006109
4.72742 7.34345 20.67505 0.000616 -0.004453 -0.006713
10.39385 5.32766 18.13178 -0.000244 -0.033073 -0.001219
8.50755 7.33897 20.67949 -0.001570 0.004549 -0.013243
2.83015 9.38465 18.13762 0.003344 -0.014479 0.001129
0.94765 11.40285 20.67851 0.000532 -0.002691 -0.014808
6.62455 9.38458 18.13765 -0.005380 -0.014155 0.004903
4.72741 11.39594 20.67592 0.000290 0.008729 -0.002576
10.39430 9.38446 18.12638 0.001685 -0.004463 0.004838
8.50758 11.40239 20.67853 -0.001201 -0.002775 -0.014688
0.92682 3.25650 16.78083 -0.003843 0.027478 0.019459
2.83714 1.25617 22.05447 0.003373 -0.008841 0.001247
4.72649 3.24096 16.76532 0.000602 0.011867 0.024948
6.61786 1.25607 22.05403 -0.003576 -0.008816 0.001633
8.52835 3.25412 16.77950 0.003416 0.028793 0.022496
10.39378 1.25618 22.05413 0.000103 -0.007568 0.012782
0.94490 7.31912 16.76083 0.004935 0.027979 0.021179
2.83856 5.31568 22.05502 0.003721 -0.005857 0.000595
4.72719 7.29063 16.80572 -0.000378 0.016572 0.026690
6.61671 5.31574 22.05461 -0.004050 -0.005934 0.001292
8.50985 7.31594 16.75931 -0.003414 0.029660 0.017196
10.39353 5.31658 22.05432 0.000217 -0.010465 0.012686
0.93926 11.35063 16.76609 -0.001994 0.014953 0.021587
2.84149 9.37686 22.05512 0.003041 -0.008422 -0.000307
4.72677 11.40165 16.79106 0.000267 0.040964 0.025593
6.61410 9.37691 22.05470 -0.003367 -0.008351 0.000826
8.51592 11.35613 16.76536 0.002390 0.011874 0.020610
10.39329 9.37693 22.05269 0.000136 -0.007554 0.013685
2.83787 3.27761 19.36720 0.001061 -0.003404 -0.009200
0.94878 1.24995 19.44687 -0.000477 -0.000108 -0.029893
6.61700 3.27761 19.36739 0.000276 -0.003386 -0.010371
4.72721 1.25325 19.44600 -0.001087 -0.000584 -0.037680
10.39385 3.27911 19.37139 -0.001138 -0.011383 -0.006556
8.50646 1.24988 19.44702 0.001530 0.001475 -0.029406
2.83583 7.33772 19.36850 -0.007512 -0.004508 -0.009158
0.94939 5.31229 19.44820 0.004518 0.001823 -0.034036
6.61940 7.33768 19.36781 0.006483 -0.004200 -0.008222
4.72737 5.30742 19.44588 0.000598 -0.000594 -0.029219
10.39360 7.33937 19.36924 0.001139 -0.009965 -0.006335
8.50570 5.31236 19.44822 -0.005127 -0.000978 -0.035103
2.83647 11.39941 19.36766 -0.004946 -0.010926 -0.010604
0.94974 9.37024 19.44723 0.023412 -0.001339 -0.034011
6.61848 11.39954 19.36748 0.005244 -0.011619 -0.011181
4.72783 9.37139 19.44548 0.000904 0.003996 -0.026811
10.39384 11.39567 19.36839 -0.000094 0.001052 -0.003704
8.50495 9.37021 19.44663 -0.024315 0.000193 -0.034631
-----------------------------------------------------------------------------------
total drift: -0.001819 -0.000282 0.000492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3959568207 eV
energy without entropy= -665.3959568207 energy(sigma->0) = -665.39595682
d Force = 0.2309220E-03[-0.367E-05, 0.466E-03] d Energy = 0.2357716E-03-0.485E-05
d Force =-0.2266580E+03[-0.227E+03,-0.227E+03] d Ewald =-0.2266580E+03-0.369E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 41 -------------------------------------------
--------------------------------------- Iteration 41( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5608
total energy-change (2. order) : 0.2038339E-01 (-0.2336523E+00)
number of electron 920.0000005 magnetization
augmentation part 141.1983470 magnetization
free energy = -0.635805718477E+03 energy without entropy= -0.635805718477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6634
total energy-change (2. order) :-0.1032633E-01 (-0.1223339E-01)
number of electron 920.0000005 magnetization
augmentation part 141.2025878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
1.1262
free energy = -0.635816044805E+03 energy without entropy= -0.635816044805E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8016
total energy-change (2. order) :-0.3300220E-02 (-0.3378889E-02)
number of electron 920.0000005 magnetization
augmentation part 141.2009755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
0.6845 0.6845
free energy = -0.635819345026E+03 energy without entropy= -0.635819345026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7196
total energy-change (2. order) : 0.5207767E-05 (-0.2476288E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2007445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
0.9303 0.9303 0.5748
free energy = -0.635819339818E+03 energy without entropy= -0.635819339818E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6782
total energy-change (2. order) : 0.2174243E-03 (-0.5439872E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2008129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
1.5538 1.5538 0.9447 0.5729
free energy = -0.635819122394E+03 energy without entropy= -0.635819122394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6064
total energy-change (2. order) : 0.4584959E-04 (-0.9175217E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2007053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.2145 1.2145 1.5864 1.3589 0.5761
free energy = -0.635819076544E+03 energy without entropy= -0.635819076544E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.2890837E-04 (-0.2145878E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2005688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.5262 1.5168 1.5168 1.0346 0.9272 0.5717
free energy = -0.635819105453E+03 energy without entropy= -0.635819105453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5937
total energy-change (2. order) : 0.2752653E-04 (-0.1614969E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2005480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
2.5207 1.4868 1.4868 0.5706 1.0403 1.0403 0.8764
free energy = -0.635819077926E+03 energy without entropy= -0.635819077926E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6873
total energy-change (2. order) :-0.1966837E-06 (-0.1265125E-05)
number of electron 920.0000005 magnetization
augmentation part 141.2005941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.4280 1.5239 1.5239 1.2026 1.2026 0.9533 0.5736 0.6858
free energy = -0.635819078123E+03 energy without entropy= -0.635819078123E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7850
total energy-change (2. order) :-0.4637986E-06 (-0.3774758E-06)
number of electron 920.0000005 magnetization
augmentation part 141.2005793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
2.4396 1.5306 1.5306 1.4106 1.4106 0.9703 0.8212 0.5661 0.6738
free energy = -0.635819078587E+03 energy without entropy= -0.635819078587E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6959
total energy-change (2. order) :-0.4170433E-06 (-0.9620933E-07)
number of electron 920.0000005 magnetization
augmentation part 141.2005859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.6440 2.1775 1.5017 1.5017 1.2634 1.2634 0.9193 0.8443 0.5719 0.5719
free energy = -0.635819079004E+03 energy without entropy= -0.635819079004E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6510
total energy-change (2. order) :-0.3533787E-06 (-0.1978833E-07)
number of electron 920.0000005 magnetization
augmentation part 141.2005949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
2.7586 1.5154 1.5154 1.7937 1.4166 1.4166 0.9709 0.9709 0.7326 0.5903
0.5597
free energy = -0.635819079357E+03 energy without entropy= -0.635819079357E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4118
total energy-change (2. order) :-0.1042790E-06 (-0.3308652E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2005846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.7583 1.5200 1.5200 1.7591 1.7591 1.4801 1.0282 1.0282 0.7252 0.7252
0.5615 0.5615
free energy = -0.635819079461E+03 energy without entropy= -0.635819079461E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3805
total energy-change (2. order) :-0.1261942E-06 (-0.2194783E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2005906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
3.2673 2.4678 1.5131 1.5131 1.6447 1.6447 1.1208 0.9240 0.9240 0.9667
0.6584 0.5780 0.5582
free energy = -0.635819079587E+03 energy without entropy= -0.635819079587E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 54
--------------------------------------------
eigenvalue-minimisations : 4591
total energy-change (2. order) :-0.2122251E-06 (-0.3683363E-08)
number of electron 920.0000005 magnetization
augmentation part 141.2005873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
3.4125 2.4775 1.5115 1.5115 1.7993 1.7993 1.1257 1.1257 0.9918 0.9918
0.7522 0.6520 0.5684 0.5608
free energy = -0.635819079800E+03 energy without entropy= -0.635819079800E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3292
total energy-change (2. order) :-0.7532071E-07 (-0.7130313E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2005895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
4.1076 2.5640 2.0667 2.0667 1.5105 1.5105 1.2054 1.2054 0.9374 0.9374
0.8073 0.8073 0.5747 0.5581 0.6446
free energy = -0.635819079875E+03 energy without entropy= -0.635819079875E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.7539347E-07 (-0.6561504E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2005877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
4.6756 2.6882 1.9613 1.9613 1.5145 1.5145 1.3763 1.3763 1.0731 0.9874
0.9874 0.7945 0.6888 0.5736 0.5586 0.6425
free energy = -0.635819079950E+03 energy without entropy= -0.635819079950E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3795139E-07 (-0.7868287E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2005894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
4.9989 2.8084 2.3171 1.5128 1.5128 1.8402 1.8402 1.1742 1.1742 0.9355
0.9355 0.8971 0.7412 0.6577 0.5576 0.5714 0.5951
free energy = -0.635819079988E+03 energy without entropy= -0.635819079988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2639
total energy-change (2. order) :-0.1801527E-07 (-0.6279898E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2005890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
5.6009 3.0245 2.4239 1.9713 1.9713 1.5130 1.5130 1.1749 1.1749 0.9985
0.9985 1.0019 0.7696 0.7696 0.6584 0.5583 0.5800 0.5860
free energy = -0.635819080006E+03 energy without entropy= -0.635819080006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2383
total energy-change (2. order) :-0.8760253E-08 (-0.5332952E-09)
number of electron 920.0000005 magnetization
augmentation part 141.2005890 magnetization
free energy = -0.635819080015E+03 energy without entropy= -0.635819080015E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -92.0284 2 -92.0364 3 -92.0387 4 -92.0352 5 -92.0435
6 -92.0329 7 -92.0565 8 -92.0355 9 -92.0275 10 -92.0361
11 -92.0352 12 -92.0278 13 -92.0436 14 -92.0314 15 -92.0505
16 -92.0287 17 -92.0248 18 -92.0365 19 -92.0221 20 -92.0418
21 -92.0431 22 -92.0340 23 -92.0342 24 -92.0416 25 -92.0252
26 -92.0370 27 -92.0267 28 -92.0485 29 -92.0430 30 -92.0357
31 -92.0396 32 -92.0483 33 -72.5943 34 -72.5821 35 -72.5817
36 -72.5999 37 -72.5947 38 -72.5827 39 -72.5838 40 -72.6016
41 -72.5954 42 -72.5809 43 -72.5890 44 -72.5984 45 -72.5952
46 -72.5787 47 -72.5878 48 -72.5967 49-112.3215 50-112.3009
51-112.3207 52-112.3050 53-112.3073 54-112.3003 55-112.3209
56-112.2972 57-112.3211 58-112.3127 59-112.3056 60-112.2977
61-112.3232 62-112.2982 63-112.3250 64-112.3104 65-112.3019
66-112.2984 67 -95.9104 68 -95.8403 69 -95.9100 70 -95.8404
71 -95.9091 72 -95.8542 73 -95.8970 74 -95.8416 75 -95.9320
76 -95.8421 77 -95.8977 78 -95.8494 79 -95.9042 80 -95.8449
81 -95.9191 82 -95.8454 83 -95.9041 84 -95.8436 85 -76.3430
86 -76.3314 87 -76.3424 88 -76.3501 89 -76.3295 90 -76.3322
91 -76.3444 92 -76.3348 93 -76.3452 94 -76.3441 95 -76.3254
96 -76.3348 97 -76.3445 98 -76.3388 99 -76.3450 100 -76.3374
101 -76.3260 102 -76.3381
E-fermi : -0.1066 XC(G=0): -4.7971 alpha+bet : -5.1078
Fermi energy: -0.1065818877
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -74.5565 2.00000
2 -74.5485 2.00000
3 -74.5474 2.00000
4 -74.5469 2.00000
5 -74.5418 2.00000
6 -74.5408 2.00000
7 -74.5405 2.00000
8 -74.5375 2.00000
9 -74.5344 2.00000
10 -74.5337 2.00000
11 -74.5337 2.00000
12 -74.5312 2.00000
13 -74.5271 2.00000
14 -74.5262 2.00000
15 -74.5235 2.00000
16 -74.5200 2.00000
17 -39.0094 2.00000
18 -38.9856 2.00000
19 -38.9852 2.00000
20 -38.9473 2.00000
21 -38.9472 2.00000
22 -38.9333 2.00000
23 -38.9326 2.00000
24 -38.8760 2.00000
25 -38.8760 2.00000
26 -38.8756 2.00000
27 -38.8755 2.00000
28 -38.8559 2.00000
29 -38.8555 2.00000
30 -38.8156 2.00000
31 -38.8151 2.00000
32 -38.8149 2.00000
33 -38.7868 2.00000
34 -38.7854 2.00000
35 -38.7838 2.00000
36 -38.7833 2.00000
37 -38.7783 2.00000
38 -38.7782 2.00000
39 -38.7639 2.00000
40 -38.7638 2.00000
41 -38.7620 2.00000
42 -38.7616 2.00000
43 -38.7605 2.00000
44 -38.7602 2.00000
45 -38.7560 2.00000
46 -38.7463 2.00000
47 -38.7426 2.00000
48 -38.7411 2.00000
49 -38.7405 2.00000
50 -38.7394 2.00000
51 -38.7393 2.00000
52 -38.7345 2.00000
53 -38.7310 2.00000
54 -38.7257 2.00000
55 -38.7256 2.00000
56 -38.7169 2.00000
57 -38.7166 2.00000
58 -38.7165 2.00000
59 -38.7163 2.00000
60 -38.6977 2.00000
61 -38.6118 2.00000
62 -38.5816 2.00000
63 -38.5796 2.00000
64 -38.5491 2.00000
65 -24.3317 2.00000
66 -24.3180 2.00000
67 -24.3176 2.00000
68 -24.3171 2.00000
69 -24.3167 2.00000
70 -24.3120 2.00000
71 -24.3109 2.00000
72 -24.2967 2.00000
73 -24.2962 2.00000
74 -24.2774 2.00000
75 -24.2772 2.00000
76 -24.2759 2.00000
77 -24.2755 2.00000
78 -24.2188 2.00000
79 -24.2174 2.00000
80 -24.2010 2.00000
81 -24.2008 2.00000
82 -24.1620 2.00000
83 -24.1599 2.00000
84 -24.1582 2.00000
85 -24.1576 2.00000
86 -24.1562 2.00000
87 -24.1556 2.00000
88 -24.1533 2.00000
89 -24.1500 2.00000
90 -24.1475 2.00000
91 -24.1470 2.00000
92 -24.1459 2.00000
93 -24.1454 2.00000
94 -24.1427 2.00000
95 -24.1416 2.00000
96 -24.1411 2.00000
97 -24.1406 2.00000
98 -24.1400 2.00000
99 -24.1400 2.00000
100 -24.1315 2.00000
101 -24.1310 2.00000
102 -24.1305 2.00000
103 -24.1304 2.00000
104 -24.1291 2.00000
105 -24.1275 2.00000
106 -24.1274 2.00000
107 -24.1269 2.00000
108 -24.1238 2.00000
109 -24.1224 2.00000
110 -24.1217 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -29.57905
E6 (eV) : -16.7781
E8 (eV) : -12.8009
% E8 : 43.28
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1343.62744 1343.62744 1343.62744
Ewald 498407.41008498465.13008************ 0.00760 -17.26936 -0.40691
Hartree518012.37412518076.30747************ 0.00520 -10.98462 -0.30888
E(xc) -4070.59722 -4069.84214 -4079.64011 0.00002 -0.07664 -0.00243
Local ************************************ -0.01295 27.86520 0.65918
n-local 5147.36939 5127.08598 5210.97728 0.00004 1.39383 0.05685
augment 2635.10623 2651.85744 2611.03799 0.00008 -0.75964 -0.02097
Kinetic 12343.37261 12431.05221 12495.61476 -0.00005 -0.74077 0.08428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -30.28387 -30.07782 -20.77961 0.00000 -0.00877 -0.00006
-------------------------------------------------------------------------------------
Total -33.46410 14.38663 -3.64198 -0.00006 -0.58078 0.06106
in kB -11.93832 5.13243 -1.29928 -0.00002 -0.20719 0.02178
external pressure = -2.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4491.03
direct lattice vectors reciprocal lattice vectors
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0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.140E+01 0.225E+01 -.931E+03 -.147E+01 -.232E+01 0.934E+03 0.764E-01 0.638E-01 -.334E+01 0.145E-05 0.851E-06 -.762E-05
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0.966E+00 -.392E+01 -.850E+03 -.100E+01 0.443E+01 0.846E+03 0.353E-01 -.509E+00 0.331E+01 0.300E-06 -.568E-07 -.694E-05
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0.119E+00 -.479E+01 -.850E+03 -.120E+00 0.544E+01 0.846E+03 0.363E-03 -.655E+00 0.350E+01 0.341E-06 -.107E-05 -.930E-05
0.497E+00 0.255E+01 -.932E+03 -.397E+00 -.271E+01 0.936E+03 -.103E+00 0.157E+00 -.343E+01 0.682E-06 -.255E-06 -.815E-05
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0.110E+01 0.227E+01 -.934E+03 -.150E+01 -.236E+01 0.938E+03 0.410E+00 0.843E-01 -.362E+01 0.647E-06 0.429E-06 -.861E-05
0.793E+00 -.408E+01 -.849E+03 -.821E+00 0.465E+01 0.846E+03 0.264E-01 -.575E+00 0.329E+01 0.344E-06 -.833E-06 -.703E-05
0.583E-01 0.233E+01 -.928E+03 -.815E-01 -.247E+01 0.931E+03 0.231E-01 0.133E+00 -.309E+01 0.252E-07 0.519E-07 -.727E-05
0.601E-01 -.385E+01 -.850E+03 -.607E-01 0.435E+01 0.846E+03 0.404E-03 -.497E+00 0.353E+01 0.103E-06 0.526E-06 -.941E-05
-.119E+01 0.232E+01 -.933E+03 0.161E+01 -.241E+01 0.937E+03 -.438E+00 0.925E-01 -.361E+01 -.673E-06 0.706E-06 -.830E-05
-----------------------------------------------------------------------------------------------
-.539E+01 -.794E+00 -.309E-01 -.363E-12 -.509E-12 0.102E-10 0.539E+01 0.793E+00 0.305E-01 -.680E-05 0.476E-05 0.433E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71957 1.52823 10.39945 0.000631 -0.000497 0.018001
1.87686 0.00644 10.41553 0.001173 -0.010343 0.009662
4.71770 1.52478 13.55513 0.014092 -0.003093 0.008353
1.90122 0.00791 13.56407 0.004958 0.011474 -0.002448
10.38462 1.52690 10.42690 -0.001438 0.005235 0.028225
7.56259 0.00661 10.41137 0.000745 -0.012784 0.009827
10.38502 1.52739 13.58267 0.014330 -0.000485 0.016471
7.53998 0.00891 13.56021 -0.007746 0.010737 -0.001150
4.71980 4.57228 10.39890 0.003303 -0.003879 0.013925
1.87897 3.04976 10.41683 -0.000233 0.004811 -0.003473
4.71853 4.57776 13.55105 0.005041 0.012987 0.000338
1.90314 3.04956 13.56086 0.005204 -0.005498 -0.011690
10.38433 4.57531 10.42783 0.000295 -0.014376 0.024284
7.56252 3.04952 10.41087 -0.002555 0.006935 0.003731
10.38656 4.57319 13.58255 0.006833 0.003136 0.009870
7.53969 3.04937 13.55575 -0.017148 -0.006409 -0.006584
4.72249 7.61754 10.39762 -0.000258 -0.005492 -0.008577
1.87602 6.09422 10.41443 -0.002795 0.008321 0.021862
4.71912 7.62085 13.53749 -0.007292 0.008580 -0.020002
1.89943 6.09259 13.56693 0.007919 -0.009349 0.007186
10.38447 7.61869 10.43047 0.001323 -0.007027 0.007629
7.56291 6.09436 10.41195 0.004220 0.006296 0.014720
10.39017 7.61795 13.58069 -0.008767 0.002315 -0.006459
7.53876 6.09135 13.56403 0.007175 -0.005094 0.007126
4.72161 10.66274 10.39759 0.003010 0.009898 0.003418
1.87452 9.14042 10.41369 -0.009019 -0.002640 0.025992
4.71879 10.65746 13.54144 -0.003860 -0.018348 -0.009332
1.89739 9.14080 13.57036 0.012951 0.003560 0.010376
10.38447 10.65975 10.42907 0.001484 0.016303 0.016100
7.56327 9.14035 10.41289 0.005909 -0.000319 0.015997
10.38880 10.66213 13.58081 -0.002698 -0.004817 0.001557
7.53878 9.14121 13.56844 0.017758 0.000923 0.011840
0.92152 1.52800 11.99887 -0.000635 0.000828 -0.013646
3.75526 0.00553 11.97605 0.002828 -0.006856 -0.005686
6.58491 1.52784 11.97945 -0.013583 -0.003132 -0.031498
9.42020 0.00458 12.00368 -0.003758 0.007375 0.009709
0.92176 4.57242 11.99906 -0.000603 -0.002183 -0.005308
3.75694 3.05012 11.97885 0.007058 0.003787 0.003818
6.58567 4.57238 11.97932 -0.010564 0.008119 -0.018314
9.42045 3.05059 12.00280 -0.007081 -0.003000 0.021408
0.92252 7.61745 12.00038 -0.004061 -0.001663 0.012761
3.75420 6.09508 11.97419 -0.004689 0.004398 -0.015295
6.58854 7.61756 11.98049 -0.003871 0.002927 0.023480
9.41974 6.09583 12.00577 0.000154 -0.007076 -0.008033
0.92213 10.66280 12.00008 -0.002184 0.003208 0.004863
3.75258 9.14022 11.97103 -0.009644 -0.001523 -0.017403
6.58779 10.66292 11.98043 -0.006512 -0.007729 0.003095
9.41959 9.13979 12.00688 0.002172 0.002908 -0.020287
2.84123 1.26459 18.13261 0.006007 -0.016371 -0.007733
0.94855 3.27978 20.67568 0.000281 0.001971 -0.018826
6.61419 1.26428 18.13303 -0.005065 -0.015290 -0.010013
4.72751 3.28245 20.67632 -0.000263 0.000234 -0.013648
10.39345 1.26489 18.13102 -0.001043 0.000612 -0.014802
8.50649 3.28003 20.67565 -0.000220 0.001909 -0.016858
2.83675 5.32273 18.13420 0.004298 -0.000880 -0.009615
0.94716 7.33903 20.67660 -0.002345 0.003744 -0.014907
6.61834 5.32295 18.13443 -0.004231 -0.002181 -0.009750
4.72745 7.34365 20.67330 0.000138 -0.003362 -0.017441
10.39383 5.32657 18.12926 -0.000342 -0.028848 -0.015435
8.50800 7.33928 20.67689 0.001927 0.003845 -0.017692
2.82964 9.38404 18.13625 0.007565 -0.013205 -0.014655
0.94737 11.40312 20.67576 -0.001613 -0.001723 -0.017388
6.62499 9.38398 18.13635 -0.008812 -0.012934 -0.012136
4.72743 11.39627 20.67435 0.000042 0.005435 -0.015333
10.39433 9.38431 18.12349 0.000951 -0.005234 -0.008386
8.50781 11.40267 20.67585 0.001265 -0.001889 -0.017847
0.92408 3.25770 16.77888 0.001166 0.026555 0.021625
2.83746 1.25539 22.05199 0.004162 -0.008015 0.000998
4.72666 3.24085 16.76247 0.000350 0.011557 0.029623
6.61754 1.25529 22.05156 -0.004389 -0.008078 0.001365
8.53094 3.25541 16.77771 -0.001435 0.027490 0.023448
10.39377 1.25552 22.05159 0.000157 -0.006274 0.013107
0.94447 7.32044 16.75755 0.006097 0.026783 0.026136
2.83880 5.31516 22.05243 0.004642 -0.005220 0.000901
4.72714 7.29057 16.80593 -0.000285 0.016786 0.024735
6.61645 5.31519 22.05201 -0.004828 -0.005063 0.001731
8.51044 7.31734 16.75542 -0.004636 0.028079 0.023910
10.39355 5.31567 22.05196 0.000109 -0.009935 0.012069
0.93767 11.35041 16.76343 0.000985 0.014362 0.025219
2.84158 9.37619 22.05236 0.004582 -0.007701 0.000713
4.72684 11.40460 16.78994 0.000164 0.038372 0.026127
6.61398 9.37626 22.05195 -0.004680 -0.007774 0.002019
8.51750 11.35577 16.76254 -0.000490 0.011996 0.024347
10.39331 9.37622 22.05059 -0.000034 -0.006907 0.011701
2.83779 3.27748 19.36445 0.003368 -0.000889 0.000072
0.94884 1.25015 19.44399 -0.001905 -0.002333 -0.019011
6.61716 3.27750 19.36459 -0.002831 -0.001351 -0.000665
4.72716 1.25366 19.44251 -0.000112 -0.006111 -0.020330
10.39379 3.27867 19.36910 -0.000522 -0.005279 -0.000199
8.50644 1.25014 19.44419 0.002085 -0.001525 -0.018623
2.83478 7.33758 19.36626 0.001338 -0.002208 -0.002386
0.94950 5.31270 19.44502 0.002040 -0.004032 -0.021301
6.62043 7.33755 19.36555 -0.001602 -0.002208 -0.001527
4.72739 5.30741 19.44298 0.000472 -0.000659 -0.016006
10.39362 7.33881 19.36601 0.000265 -0.003297 0.003618
8.50557 5.31268 19.44500 -0.002445 -0.005383 -0.022004
2.83578 11.39893 19.36518 0.001819 -0.004468 -0.002752
0.95009 9.37041 19.44392 0.017660 -0.004237 -0.020583
6.61921 11.39901 19.36496 -0.001611 -0.004216 -0.002965
4.72790 9.37188 19.44304 -0.000003 -0.001692 -0.016224
10.39382 11.39580 19.36559 -0.000175 -0.000889 0.003914
8.50452 9.37043 19.44327 -0.017593 -0.003518 -0.020771
-----------------------------------------------------------------------------------
total drift: -0.001864 -0.000274 -0.000408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -665.3981266566 eV
energy without entropy= -665.3981266566 energy(sigma->0) = -665.39812666
d Force = 0.2161912E-02[ 0.157E-02, 0.275E-02] d Energy = 0.2169836E-02-0.792E-05
d Force =-0.3667573E+03[-0.367E+03,-0.367E+03] d Ewald =-0.3667573E+03-0.894E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002170 1 .order -0.002162 -0.002755 -0.001569
(g-gl).g = 0.300E-02 g.g = 0.329E-02 gl.gl = 0.493E-02
g(Force) = 0.329E-02 g(Stress)= 0.000E+00 ortho =-0.114E-04
gamma = 0.60765
trial = 0.83955
opt step = 1.85948 (harmonic = 1.95003) maximal distance =0.00906321
next E = -665.399094 (d E = -0.00314)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 42 -------------------------------------------
--------------------------------------- Iteration 42( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.2990659E-01 (-0.3448707E+00)
number of electron 920.0000005 magnetization
augmentation part 141.1969403 magnetization
free energy = -0.635789173414E+03 energy without entropy= -0.635789173414E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6635
total energy-change (2. order) :-0.1522966E-01 (-0.1804466E-01)
number of electron 920.0000005 magnetization
augmentation part 141.2030710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
1.1273
free energy = -0.635804403070E+03 energy without entropy= -0.635804403070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8030
total energy-change (2. order) :-0.4899051E-02 (-0.5016158E-02)
number of electron 920.0000005 magnetization
augmentation part 141.2007781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
0.6848 0.6848
free energy = -0.635809302120E+03 energy without entropy= -0.635809302120E+03
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--------------------------------------- Iteration 42( 4) ---------------------------------------
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eigenvalue-minimisations : 7171
total energy-change (2. order) : 0.1158511E-04 (-0.3633810E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2003981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
0.9300 0.9300 0.5781
free energy = -0.635809290535E+03 energy without entropy= -0.635809290535E+03
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--------------------------------------- Iteration 42( 5) ---------------------------------------
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eigenvalue-minimisations : 6805
total energy-change (2. order) : 0.3219340E-03 (-0.8065771E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2004697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
1.5528 1.5528 0.9409 0.5752
free energy = -0.635808968601E+03 energy without entropy= -0.635808968601E+03
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--------------------------------------- Iteration 42( 6) ---------------------------------------
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eigenvalue-minimisations : 6063
total energy-change (2. order) : 0.6862658E-04 (-0.1357495E-03)
number of electron 920.0000005 magnetization
augmentation part 141.2003210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.2120 1.2120 1.5800 1.3684 0.5787
free energy = -0.635808899975E+03 energy without entropy= -0.635808899975E+03
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--------------------------------------- Iteration 42( 7) ---------------------------------------
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eigenvalue-minimisations : 7856
total energy-change (2. order) :-0.4383990E-04 (-0.3220778E-04)
number of electron 920.0000005 magnetization
augmentation part 141.2001381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.5142 1.5094 1.5094 1.0456 0.9125 0.5741
free energy = -0.635808943814E+03 energy without entropy= -0.635808943814E+03
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--------------------------------------- Iteration 42( 8) ---------------------------------------