vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.09.08 20:15:43
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NCORE = 16
NPAR = 8
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
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 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
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 0.667 0.669 0.007- 2 2.77 5 2.77 11 2.77 7 2.77 3 2.77 10 2.77 19 2.78 18 2.78
17 2.78
2 0.417 0.919 0.007- 11 2.77 1 2.77 15 2.77 3 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.669 0.007- 12 2.77 14 2.77 1 2.77 2 2.77 7 2.77 4 2.77 26 2.78 19 2.78
25 2.79
4 0.167 0.919 0.007- 8 2.77 6 2.77 3 2.77 2 2.77 12 2.77 9 2.77 32 2.78 23 2.78
26 2.79
5 0.917 0.419 0.007- 10 2.77 1 2.77 16 2.77 7 2.77 6 2.77 8 2.77 24 2.78 18 2.78
20 2.78
6 0.917 0.169 0.007- 8 2.77 4 2.77 5 2.77 13 2.77 7 2.77 9 2.77 32 2.78 24 2.78
29 2.79
7 0.667 0.419 0.007- 1 2.77 14 2.77 13 2.77 3 2.77 5 2.77 6 2.77 29 2.78 18 2.78
25 2.79
8 0.167 0.169 0.007- 6 2.77 4 2.77 15 2.77 16 2.77 2 2.77 5 2.77 23 2.78 24 2.78
22 2.79
9 0.917 0.919 0.007- 10 2.77 11 2.77 12 2.77 13 2.77 4 2.77 6 2.77 30 2.78 28 2.79
32 2.79
10 0.917 0.669 0.007- 5 2.77 9 2.77 11 2.77 1 2.77 16 2.77 12 2.77 20 2.78 28 2.78
17 2.78
11 0.667 0.919 0.007- 2 2.77 1 2.77 9 2.77 10 2.77 15 2.77 13 2.77 21 2.78 30 2.78
17 2.79
12 0.167 0.669 0.007- 3 2.77 14 2.77 9 2.77 16 2.77 4 2.77 10 2.77 28 2.78 26 2.78
27 2.79
13 0.667 0.169 0.007- 7 2.77 14 2.77 9 2.77 15 2.77 11 2.77 6 2.77 30 2.78 29 2.79
31 2.79
14 0.417 0.419 0.007- 12 2.77 3 2.77 7 2.77 13 2.77 16 2.77 15 2.77 27 2.79 31 2.79
25 2.79
15 0.417 0.169 0.007- 2 2.77 16 2.77 8 2.77 11 2.77 13 2.77 14 2.77 22 2.78 21 2.78
31 2.79
16 0.167 0.419 0.007- 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 8 2.77 22 2.78 20 2.78
27 2.79
17 0.750 0.752 0.085- 38 2.76 36 2.76 40 2.77 20 2.77 18 2.77 19 2.77 21 2.77 28 2.77
30 2.77 10 2.78 1 2.78 11 2.79
18 0.750 0.502 0.085- 44 2.76 41 2.76 36 2.76 19 2.77 17 2.77 29 2.77 20 2.77 24 2.77
25 2.77 1 2.78 7 2.78 5 2.78
19 0.500 0.752 0.085- 45 2.76 41 2.76 38 2.76 18 2.77 17 2.77 26 2.77 21 2.77 23 2.77
25 2.77 1 2.78 3 2.78 2 2.78
20 0.000 0.502 0.085- 35 2.76 36 2.76 34 2.76 28 2.77 17 2.77 18 2.77 22 2.77 24 2.77
27 2.77 10 2.78 16 2.78 5 2.78
21 0.500 0.002 0.085- 39 2.76 38 2.76 37 2.76 30 2.77 17 2.77 19 2.77 22 2.77 23 2.77
31 2.77 11 2.78 15 2.78 2 2.78
22 0.250 0.252 0.085- 35 2.76 39 2.76 31 2.77 27 2.77 21 2.77 20 2.77 23 2.77 24 2.77
33 2.78 16 2.78 15 2.78 8 2.79
23 0.250 0.002 0.085- 45 2.76 39 2.76 46 2.76 32 2.77 24 2.77 19 2.77 21 2.77 22 2.77
26 2.77 2 2.78 4 2.78 8 2.78
24 0.000 0.252 0.085- 44 2.76 35 2.76 46 2.76 32 2.77 23 2.77 18 2.77 20 2.77 29 2.77
22 2.77 5 2.78 8 2.78 6 2.78
25 0.500 0.502 0.085- 41 2.76 43 2.77 42 2.77 29 2.77 26 2.77 31 2.77 27 2.77 19 2.77
18 2.77 14 2.79 7 2.79 3 2.79
26 0.250 0.752 0.085- 47 2.76 45 2.76 25 2.77 27 2.77 19 2.77 28 2.77 23 2.77 32 2.77
43 2.77 3 2.78 12 2.78 4 2.79
27 0.250 0.502 0.085- 34 2.76 33 2.77 26 2.77 31 2.77 25 2.77 22 2.77 28 2.77 20 2.77
43 2.77 14 2.79 12 2.79 16 2.79
28 0.000 0.752 0.085- 34 2.76 40 2.76 47 2.76 20 2.77 17 2.77 26 2.77 27 2.77 30 2.77
32 2.77 12 2.78 10 2.78 9 2.79
29 0.750 0.252 0.085- 48 2.76 44 2.76 25 2.77 31 2.77 18 2.77 30 2.77 24 2.77 32 2.77
42 2.78 7 2.78 13 2.79 6 2.79
30 0.750 0.002 0.085- 37 2.76 40 2.76 48 2.76 21 2.77 17 2.77 29 2.77 32 2.77 31 2.77
28 2.77 11 2.78 13 2.78 9 2.78
31 0.500 0.252 0.085- 37 2.76 33 2.77 29 2.77 25 2.77 27 2.77 22 2.77 30 2.77 21 2.77
42 2.78 14 2.79 13 2.79 15 2.79
32 0.000 0.002 0.085- 47 2.76 48 2.76 46 2.77 24 2.77 23 2.77 30 2.77 28 2.77 26 2.77
29 2.77 4 2.78 6 2.78 9 2.79
33 0.334 0.336 0.163- 42 2.76 43 2.76 31 2.77 27 2.77 37 2.77 34 2.77 22 2.78 39 2.78
35 2.78 51 2.79 50 2.79 49 2.83
34 0.084 0.586 0.163- 27 2.76 28 2.76 20 2.76 40 2.77 36 2.77 47 2.77 33 2.77 43 2.77
35 2.77 51 2.80 55 2.80 53 2.80
35 0.084 0.335 0.163- 22 2.76 20 2.76 24 2.76 39 2.77 46 2.77 36 2.77 44 2.77 34 2.77
33 2.78 51 2.80 58 2.80 57 2.81
36 0.834 0.585 0.163- 20 2.76 17 2.76 18 2.76 41 2.77 38 2.77 34 2.77 44 2.77 35 2.77
40 2.77 58 2.80 64 2.80 55 2.81
37 0.584 0.085 0.163- 30 2.76 31 2.76 21 2.76 40 2.77 48 2.77 33 2.77 38 2.77 42 2.77
39 2.77 50 2.80 56 2.80 52 2.80
38 0.584 0.835 0.163- 17 2.76 21 2.76 19 2.76 41 2.77 36 2.77 45 2.77 39 2.77 37 2.77
40 2.77 61 2.80 64 2.80 56 2.81
39 0.334 0.086 0.163- 22 2.76 21 2.76 23 2.76 35 2.77 46 2.77 38 2.77 45 2.77 37 2.77
33 2.78 50 2.80 57 2.80 61 2.81
40 0.834 0.836 0.163- 28 2.76 30 2.76 17 2.77 37 2.77 34 2.77 47 2.77 48 2.77 38 2.77
36 2.77 56 2.80 55 2.80 54 2.81
41 0.584 0.586 0.163- 18 2.76 19 2.76 25 2.76 42 2.77 43 2.77 44 2.77 36 2.77 38 2.77
45 2.77 62 2.80 60 2.81 64 2.81
42 0.583 0.336 0.163- 43 2.76 33 2.76 25 2.77 41 2.77 37 2.77 44 2.77 31 2.78 29 2.78
48 2.78 52 2.79 60 2.81 49 2.82
43 0.334 0.585 0.163- 42 2.76 33 2.76 25 2.77 41 2.77 27 2.77 34 2.77 45 2.77 26 2.77
47 2.78 53 2.79 62 2.81 49 2.82
44 0.834 0.336 0.163- 18 2.76 24 2.76 29 2.76 48 2.77 41 2.77 36 2.77 46 2.77 35 2.77
42 2.77 59 2.80 60 2.80 58 2.81
45 0.334 0.835 0.163- 19 2.76 23 2.76 26 2.76 47 2.77 41 2.77 38 2.77 46 2.77 39 2.77
43 2.77 63 2.80 62 2.80 61 2.81
46 0.084 0.086 0.163- 23 2.76 24 2.76 32 2.77 47 2.77 48 2.77 35 2.77 39 2.77 44 2.77
45 2.77 63 2.80 59 2.80 57 2.80
47 0.084 0.836 0.163- 26 2.76 32 2.76 28 2.76 45 2.77 46 2.77 34 2.77 40 2.77 48 2.77
43 2.78 53 2.80 54 2.80 63 2.81
48 0.834 0.086 0.163- 29 2.76 32 2.76 30 2.76 44 2.77 46 2.77 37 2.77 40 2.77 47 2.77
42 2.78 52 2.80 54 2.80 59 2.81
49 0.418 0.419 0.243- 62 2.78 53 2.78 60 2.78 52 2.78 51 2.78 50 2.78 42 2.82 43 2.82
33 2.83
50 0.418 0.168 0.242- 61 2.77 56 2.77 57 2.77 52 2.78 51 2.78 49 2.78 33 2.79 37 2.80
39 2.80
51 0.167 0.419 0.242- 58 2.76 57 2.77 55 2.77 53 2.78 50 2.78 49 2.78 33 2.79 34 2.80
35 2.80
52 0.668 0.168 0.242- 54 2.76 59 2.77 56 2.77 50 2.78 49 2.78 60 2.78 42 2.79 48 2.80
37 2.80
53 0.167 0.670 0.242- 54 2.76 63 2.77 55 2.77 49 2.78 51 2.78 62 2.78 43 2.79 47 2.80
34 2.80
54 0.918 0.919 0.242- 53 2.76 52 2.76 59 2.77 63 2.77 55 2.77 56 2.77 47 2.80 48 2.80
40 2.81
55 0.917 0.669 0.242- 56 2.77 64 2.77 51 2.77 53 2.77 54 2.77 58 2.77 40 2.80 34 2.80
36 2.81
56 0.668 0.919 0.242- 55 2.77 50 2.77 64 2.77 52 2.77 61 2.77 54 2.77 40 2.80 37 2.80
38 2.81
57 0.168 0.169 0.242- 63 2.77 51 2.77 50 2.77 59 2.77 58 2.77 61 2.77 39 2.80 46 2.80
35 2.81
58 0.918 0.419 0.242- 60 2.76 51 2.76 59 2.77 57 2.77 64 2.77 55 2.77 36 2.80 35 2.80
44 2.81
59 0.918 0.169 0.242- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 46 2.80 44 2.80
48 2.81
60 0.668 0.419 0.242- 58 2.76 64 2.77 59 2.77 62 2.78 49 2.78 52 2.78 44 2.80 42 2.81
41 2.81
61 0.418 0.919 0.242- 62 2.76 50 2.77 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 39 2.81
45 2.81
62 0.418 0.670 0.242- 61 2.76 64 2.77 63 2.77 60 2.78 49 2.78 53 2.78 41 2.80 45 2.80
43 2.81
63 0.168 0.919 0.242- 53 2.77 62 2.77 61 2.77 57 2.77 54 2.77 59 2.77 46 2.80 45 2.80
47 2.81
64 0.668 0.669 0.242- 62 2.77 60 2.77 55 2.77 56 2.77 61 2.77 58 2.77 36 2.80 38 2.80
41 2.81
65 0.516 0.467 0.367- 69 1.64 68 1.73
66 0.437 0.613 0.429-
67 0.628 0.403 0.428- 70 0.96
68 0.462 0.633 0.387- 65 1.73
69 0.394 0.430 0.354- 65 1.64
70 0.579 0.468 0.453- 67 0.96
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 : 3092.6653
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052075000 0.000000000
5.543449500 9.601536180 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052406000 0.000000000 0.000000000 0.034420557
length of vectors
11.086899000 11.086898997 29.052406000 0.104150001 0.104150001 0.034420557
position of ions in fractional coordinates (direct lattice)
0.667002480 0.668666590 0.006819200
0.417042760 0.918648380 0.006805240
0.417007960 0.668669780 0.006817100
0.167012880 0.918683650 0.006792470
0.916996630 0.418698890 0.006806160
0.917049970 0.168653680 0.006783670
0.667006400 0.418672900 0.006818190
0.167005030 0.168649430 0.006786500
0.917003790 0.918641950 0.006788720
0.917007460 0.668662640 0.006812660
0.667006100 0.918654760 0.006808510
0.167027370 0.668663500 0.006809950
0.667007880 0.168677950 0.006795050
0.417011640 0.418676760 0.006829370
0.416997470 0.168659370 0.006800370
0.167013480 0.418659460 0.006812330
0.750355770 0.751995310 0.085270190
0.750332020 0.502039390 0.085252550
0.500385140 0.751980940 0.085250070
0.000346430 0.502051290 0.085245200
0.500391720 0.001994100 0.085243280
0.250444970 0.252083690 0.085251930
0.250351730 0.002009210 0.085238220
0.000351420 0.252002520 0.085237820
0.500322700 0.501967160 0.085349790
0.250470280 0.751825280 0.085274700
0.250446750 0.501975080 0.085323980
0.000373250 0.751963530 0.085245050
0.750160320 0.252126850 0.085281670
0.750325550 0.002013200 0.085241220
0.500321650 0.252106410 0.085326230
0.000367760 0.002016190 0.085236810
0.334317000 0.335883210 0.163129480
0.083893000 0.585660130 0.162687260
0.084005180 0.335374230 0.162599640
0.833947880 0.585461080 0.162748260
0.584082070 0.085495010 0.162703750
0.583918070 0.835495570 0.162745680
0.333853480 0.085565070 0.162621540
0.834045370 0.835646040 0.162728390
0.583998580 0.585527650 0.162774560
0.583250960 0.336084920 0.163309010
0.334409880 0.584951200 0.163219720
0.833766580 0.335500170 0.162697050
0.333936490 0.835387880 0.162669090
0.083908970 0.085531710 0.162817850
0.084158100 0.835583940 0.162628390
0.833892860 0.085820620 0.162657790
0.417703770 0.419361260 0.243437920
0.417806330 0.168366780 0.241693410
0.166878440 0.419217930 0.241648950
0.668310760 0.168435360 0.241844040
0.167010830 0.669830030 0.241757840
0.917793170 0.919253510 0.241886730
0.917373730 0.669333920 0.241918020
0.667832730 0.918875870 0.241928970
0.167651150 0.169025200 0.241973850
0.917668060 0.419032440 0.241954880
0.917727900 0.169181740 0.242001970
0.668406250 0.419283580 0.242273690
0.417662290 0.919001460 0.241952100
0.417964600 0.669757100 0.242167320
0.167808900 0.919142790 0.241951080
0.667768500 0.669136950 0.242032350
0.516208380 0.466937730 0.366621500
0.436879620 0.613190240 0.429329450
0.628125920 0.403196160 0.428158980
0.462150650 0.632556310 0.387381220
0.393768540 0.429887940 0.354393090
0.579365300 0.467660460 0.452630920
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885221 -0.007439286 0.000000000 0.142857143 -0.000000000 0.000000000
0.000000000 0.014878572 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.034420557 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878572 0.014878572 0.034420557
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 25 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
0.285714 -0.142857 0.000000 2.000000
-0.142857 -0.428571 0.000000 2.000000
-0.428571 -0.285714 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.428571 -0.428571 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 -0.428571 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.012885 -0.007439 0.000000 2.000000
0.012885 0.007439 0.000000 2.000000
0.000000 0.014879 0.000000 2.000000
0.025770 -0.014879 0.000000 2.000000
0.025770 0.014879 0.000000 2.000000
0.000000 0.029757 0.000000 2.000000
0.038656 -0.022318 0.000000 2.000000
0.038656 0.022318 0.000000 2.000000
0.000000 0.044636 0.000000 2.000000
0.025770 0.000000 0.000000 2.000000
0.012885 0.022318 0.000000 2.000000
-0.012885 0.022318 0.000000 2.000000
0.038656 -0.007439 0.000000 2.000000
0.025770 0.029757 0.000000 2.000000
-0.012885 0.037196 0.000000 2.000000
0.025770 -0.029757 0.000000 2.000000
-0.012885 -0.037196 0.000000 2.000000
-0.038656 -0.007439 0.000000 2.000000
-0.038656 0.037196 0.000000 2.000000
0.038656 -0.066954 0.000000 2.000000
-0.012885 0.052075 0.000000 2.000000
-0.038656 0.052075 0.000000 2.000000
0.025770 -0.059514 0.000000 2.000000
-0.025770 0.044636 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 25 k-points in BZ NKDIM = 25 number of bands NBANDS= 440
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 1 2 3
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 2 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 = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.281E-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 = 195.08 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 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
ISMEAR = 1; 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100930 0.962891
Thomas-Fermi vector in A = 2.112264
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F 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 = PE 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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 107
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)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052075000 0.000000000
5.543449500 9.601536180 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052406000 0.000000000 0.000000000 0.034420557
length of vectors
11.086899000 11.086898997 29.052406000 0.104150001 0.104150001 0.034420557
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743929 0.00000000 0.041
0.01288522 0.00743929 0.00000000 0.041
0.00000000 0.01487857 0.00000000 0.041
0.02577044 -0.01487857 0.00000000 0.041
0.02577044 0.01487857 0.00000000 0.041
0.00000000 0.02975714 0.00000000 0.041
0.03865566 -0.02231786 0.00000000 0.041
0.03865566 0.02231786 0.00000000 0.041
0.00000000 0.04463571 0.00000000 0.041
0.02577044 0.00000000 0.00000000 0.041
0.01288522 0.02231786 0.00000000 0.041
-0.01288522 0.02231786 0.00000000 0.041
0.03865566 -0.00743929 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719643 0.00000000 0.041
0.02577044 -0.02975714 0.00000000 0.041
-0.01288522 -0.03719643 0.00000000 0.041
-0.03865566 -0.00743929 0.00000000 0.041
-0.03865566 0.03719643 0.00000000 0.041
0.03865566 -0.06695357 0.00000000 0.041
-0.01288522 0.05207500 0.00000000 0.041
-0.03865566 0.05207500 0.00000000 0.041
0.02577044 -0.05951429 0.00000000 0.041
-0.02577044 0.04463571 0.00000000 0.041
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.14285714 0.00000000 0.00000000 0.041
0.14285714 0.14285714 0.00000000 0.041
0.00000000 0.14285714 0.00000000 0.041
0.28571429 0.00000000 0.00000000 0.041
0.28571429 0.28571429 0.00000000 0.041
0.00000000 0.28571429 0.00000000 0.041
0.42857143 0.00000000 0.00000000 0.041
0.42857143 0.42857143 0.00000000 0.041
0.00000000 0.42857143 0.00000000 0.041
0.28571429 0.14285714 0.00000000 0.041
0.14285714 0.28571429 0.00000000 0.041
-0.14285714 0.14285714 0.00000000 0.041
0.42857143 0.14285714 0.00000000 0.041
0.28571429 0.42857143 0.00000000 0.041
-0.14285714 0.28571429 0.00000000 0.041
0.28571429 -0.14285714 0.00000000 0.041
-0.14285714 -0.42857143 0.00000000 0.041
-0.42857143 -0.28571429 0.00000000 0.041
-0.42857143 0.14285714 0.00000000 0.041
0.42857143 -0.42857143 0.00000000 0.041
-0.14285714 0.42857143 0.00000000 0.041
-0.42857143 0.28571429 0.00000000 0.041
0.28571429 -0.42857143 0.00000000 0.041
-0.28571429 0.28571429 0.00000000 0.041
position of ions in fractional coordinates (direct lattice)
0.66700248 0.66866659 0.00681920
0.41704276 0.91864838 0.00680524
0.41700796 0.66866978 0.00681710
0.16701288 0.91868365 0.00679247
0.91699663 0.41869889 0.00680616
0.91704997 0.16865368 0.00678367
0.66700640 0.41867290 0.00681819
0.16700503 0.16864943 0.00678650
0.91700379 0.91864195 0.00678872
0.91700746 0.66866264 0.00681266
0.66700610 0.91865476 0.00680851
0.16702737 0.66866350 0.00680995
0.66700788 0.16867795 0.00679505
0.41701164 0.41867676 0.00682937
0.41699747 0.16865937 0.00680037
0.16701348 0.41865946 0.00681233
0.75035577 0.75199531 0.08527019
0.75033202 0.50203939 0.08525255
0.50038514 0.75198094 0.08525007
0.00034643 0.50205129 0.08524520
0.50039172 0.00199410 0.08524328
0.25044497 0.25208369 0.08525193
0.25035173 0.00200921 0.08523822
0.00035142 0.25200252 0.08523782
0.50032270 0.50196716 0.08534979
0.25047028 0.75182528 0.08527470
0.25044675 0.50197508 0.08532398
0.00037325 0.75196353 0.08524505
0.75016032 0.25212685 0.08528167
0.75032555 0.00201320 0.08524122
0.50032165 0.25210641 0.08532623
0.00036776 0.00201619 0.08523681
0.33431700 0.33588321 0.16312948
0.08389300 0.58566013 0.16268726
0.08400518 0.33537423 0.16259964
0.83394788 0.58546108 0.16274826
0.58408207 0.08549501 0.16270375
0.58391807 0.83549557 0.16274568
0.33385348 0.08556507 0.16262154
0.83404537 0.83564604 0.16272839
0.58399858 0.58552765 0.16277456
0.58325096 0.33608492 0.16330901
0.33440988 0.58495120 0.16321972
0.83376658 0.33550017 0.16269705
0.33393649 0.83538788 0.16266909
0.08390897 0.08553171 0.16281785
0.08415810 0.83558394 0.16262839
0.83389286 0.08582062 0.16265779
0.41770377 0.41936126 0.24343792
0.41780633 0.16836678 0.24169341
0.16687844 0.41921793 0.24164895
0.66831076 0.16843536 0.24184404
0.16701083 0.66983003 0.24175784
0.91779317 0.91925351 0.24188673
0.91737373 0.66933392 0.24191802
0.66783273 0.91887587 0.24192897
0.16765115 0.16902520 0.24197385
0.91766806 0.41903244 0.24195488
0.91772790 0.16918174 0.24200197
0.66840625 0.41928358 0.24227369
0.41766229 0.91900146 0.24195210
0.41796460 0.66975710 0.24216732
0.16780890 0.91914279 0.24195108
0.66776850 0.66913695 0.24203235
0.51620838 0.46693773 0.36662150
0.43687962 0.61319024 0.42932945
0.62812592 0.40319616 0.42815898
0.46215065 0.63255631 0.38738122
0.39376854 0.42988794 0.35439309
0.57936530 0.46766046 0.45263092
position of ions in cartesian coordinates (Angst):
11.10170860 6.42022646 0.19811417
9.71619186 8.82043566 0.19770860
8.33006229 6.42025709 0.19805316
6.94433135 8.82077430 0.19733760
12.48768517 4.02015254 0.19773532
11.10216355 1.61933441 0.19708194
9.71592467 4.01990300 0.19808482
2.78646750 1.61929360 0.19716415
15.25917366 8.82037392 0.19722865
13.87346667 6.42018853 0.19792416
12.48754553 8.82049692 0.19780360
5.55851793 6.42019679 0.19784543
8.33010670 1.61956744 0.19741255
6.94427941 4.01994006 0.19840963
5.55816353 1.61938904 0.19756711
4.17247916 4.01977395 0.19791458
12.48776666 7.22031018 2.47730418
11.10188533 4.82034937 2.47679170
9.71628787 7.22017220 2.47671965
2.78693681 4.82046363 2.47657816
5.55884665 0.01914642 2.47652238
4.17407129 2.42039067 2.47677368
2.78676230 0.01929150 2.47637537
1.40085940 2.41961131 2.47636375
8.32965684 4.81965585 2.47961675
6.94464417 7.21867763 2.47743521
5.55935133 4.81973189 2.47886691
4.17261004 7.22000504 2.47657380
9.71460416 2.42080507 2.47763770
8.32994366 0.01932981 2.47646253
6.94455475 2.42060882 2.47893228
0.01525397 0.01935852 2.47633441
5.56849043 3.22499479 4.73930388
4.17669057 5.62323693 4.72645633
2.79048705 3.22010780 4.72391076
12.49136985 5.62132574 4.72822853
6.94959619 0.82088343 4.72693540
11.10536817 8.02204094 4.72815357
4.17572546 0.82155612 4.72454700
13.87933840 8.02348569 4.72765125
9.72057623 5.62196492 4.72899260
8.32951427 3.22693152 4.74451966
6.95021600 5.61643011 4.74192557
11.10371411 3.22131702 4.72674075
8.33325066 8.02100695 4.72592845
1.40443099 0.82123581 4.73025028
5.56506973 8.02288943 4.72474601
9.72102819 0.82400979 4.72560015
6.95574748 4.02651231 7.07245729
5.56550932 1.61657973 7.02177507
4.17407783 4.02513612 7.02048340
8.34320681 1.61723820 7.02615124
5.56480115 6.43139727 7.02364692
15.27131559 8.82624583 7.02739149
13.88124867 6.42663385 7.02830054
12.49793601 8.82261991 7.02861866
2.79571403 1.62290157 7.02992253
12.49697827 4.02335513 7.02937141
11.11260697 1.62440460 7.03073949
9.73482994 4.02576646 7.03863360
9.72501781 8.82382577 7.02929064
8.34669597 6.43069703 7.03554330
6.95570197 8.82518275 7.02926101
11.11280881 6.42474263 7.03162210
8.31159590 4.48331951 10.65123667
8.24282935 5.88756827 12.47305349
9.19906619 3.87130252 12.43904852
8.63036154 6.07351230 11.25435648
6.74873412 4.12758461 10.29597193
9.01581671 4.49025883 13.15001726
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 56137
k-point 3 : 0.1429 0.1429 0.0000 plane waves: 56137
k-point 4 : 0.0000 0.1429 0.0000 plane waves: 56137
k-point 5 : 0.2857 0.0000 0.0000 plane waves: 56143
k-point 6 : 0.2857 0.2857 0.0000 plane waves: 56143
k-point 7 : 0.0000 0.2857 0.0000 plane waves: 56143
k-point 8 : 0.4286 0.0000 0.0000 plane waves: 56212
k-point 9 : 0.4286 0.4286 0.0000 plane waves: 56212
k-point 10 : 0.0000 0.4286 0.0000 plane waves: 56212
k-point 11 : 0.2857 0.1429 0.0000 plane waves: 56148
k-point 12 : 0.1429 0.2857 0.0000 plane waves: 56148
k-point 13 : -0.1429 0.1429 0.0000 plane waves: 56148
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 56186
k-point 15 : 0.2857 0.4286 0.0000 plane waves: 56186
k-point 16 : -0.1429 0.2857 0.0000 plane waves: 56186
k-point 17 : 0.2857-0.1429 0.0000 plane waves: 56186
k-point 18 : -0.1429-0.4286 0.0000 plane waves: 56186
k-point 19 : -0.4286-0.2857 0.0000 plane waves: 56186
k-point 20 : -0.4286 0.1429 0.0000 plane waves: 56202
k-point 21 : 0.4286-0.4286 0.0000 plane waves: 56202
k-point 22 : -0.1429 0.4286 0.0000 plane waves: 56202
k-point 23 : -0.4286 0.2857 0.0000 plane waves: 56212
k-point 24 : 0.2857-0.4286 0.0000 plane waves: 56212
k-point 25 : -0.2857 0.2857 0.0000 plane waves: 56212
maximum and minimum number of plane-waves per node : 3554 3463
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
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 274634. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55002. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 159456. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4768 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 44096
total energy-change (2. order) : 0.4145423E+04 (-0.2500788E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397831.22640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.88222412
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00098515
eigenvalues EBANDS = 2480.99016951
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4145.42293650 eV
energy without entropy = 4145.42392165 energy(sigma->0) = 4145.42326488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54080
total energy-change (2. order) :-0.4243751E+04 (-0.3845358E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397831.22640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.88222412
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00046848
eigenvalues EBANDS = -1762.76220910
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.32798848 eV
energy without entropy = -98.32845696 energy(sigma->0) = -98.32814464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50704
total energy-change (2. order) :-0.3152568E+03 (-0.2929014E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397831.22640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.88222412
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00492956
eigenvalues EBANDS = -2078.01365610
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58483353 eV
energy without entropy = -413.57990397 energy(sigma->0) = -413.58319034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53480
total energy-change (2. order) :-0.8539037E+01 (-0.8423455E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397831.22640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.88222412
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00425386
eigenvalues EBANDS = -2086.55336837
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.12387009 eV
energy without entropy = -422.11961623 energy(sigma->0) = -422.12245214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53872
total energy-change (2. order) :-0.2849687E+00 (-0.2841719E+00)
number of electron 666.0000009 magnetization 67.0681042
augmentation part 187.0477929 magnetization 51.3380369
Broyden mixing:
rms(total) = 0.94183E+01 rms(broyden)= 0.94179E+01
rms(prec ) = 0.95085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397831.22640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.88222412
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00416647
eigenvalues EBANDS = -2086.83842448
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.40883881 eV
energy without entropy = -422.40467234 energy(sigma->0) = -422.40744999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47182
total energy-change (2. order) : 0.3387684E+02 (-0.9416525E+01)
number of electron 666.0000010 magnetization 65.2604164
augmentation part 199.9600039 magnetization 50.2617456
Broyden mixing:
rms(total) = 0.81061E+01 rms(broyden)= 0.81045E+01
rms(prec ) = 0.88993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -396841.03717313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.44611673
PAW double counting = 51161.13755774 -49451.74792159
entropy T*S EENTRO = 0.00874276
eigenvalues EBANDS = -2953.45469956
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53200226 eV
energy without entropy = -388.54074502 energy(sigma->0) = -388.53491651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50128
total energy-change (2. order) :-0.1329130E+03 (-0.1320281E+02)
number of electron 666.0000010 magnetization 62.9575380
augmentation part 190.0374239 magnetization 48.7085956
Broyden mixing:
rms(total) = 0.96822E+01 rms(broyden)= 0.96810E+01
rms(prec ) = 0.12488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
1.0184 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397825.45346405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.65411592
PAW double counting = 53578.53949954 -51888.63680945
entropy T*S EENTRO = 0.01311189
eigenvalues EBANDS = -2072.67679833
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.44496968 eV
energy without entropy = -521.45808157 energy(sigma->0) = -521.44934031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50482
total energy-change (2. order) : 0.3057345E+02 (-0.9785242E+01)
number of electron 666.0000010 magnetization 59.5519420
augmentation part 194.6009788 magnetization 45.2807368
Broyden mixing:
rms(total) = 0.86708E+01 rms(broyden)= 0.86703E+01
rms(prec ) = 0.10461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
1.5454 0.3874 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397901.59556943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.18962365
PAW double counting = 56100.40713643 -54441.88296148
entropy T*S EENTRO = 0.00413935
eigenvalues EBANDS = -1934.10926368
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.87152035 eV
energy without entropy = -490.87565970 energy(sigma->0) = -490.87290014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60713
total energy-change (2. order) : 0.8854897E+02 ( 0.7668540E+02)
number of electron 666.0000010 magnetization 57.0826804
augmentation part 200.6971309 magnetization 44.7775430
Broyden mixing:
rms(total) = 0.42205E+01 rms(broyden)= 0.42201E+01
rms(prec ) = 0.44983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.0322 0.4665 0.3411 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397298.41468462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.92053880
PAW double counting = 59260.57593559 -57642.09213051
entropy T*S EENTRO = -0.01114490
eigenvalues EBANDS = -2415.41644167
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.32255250 eV
energy without entropy = -402.31140761 energy(sigma->0) = -402.31883754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50435
total energy-change (2. order) : 0.4318350E+02 (-0.5032265E+01)
number of electron 666.0000010 magnetization 55.8395945
augmentation part 201.4459029 magnetization 39.3229920
Broyden mixing:
rms(total) = 0.29438E+01 rms(broyden)= 0.29433E+01
rms(prec ) = 0.34982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
2.1408 0.4763 0.4763 0.1677 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397259.86510574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.53622646
PAW double counting = 60463.72029119 -58851.30445573
entropy T*S EENTRO = 0.00869599
eigenvalues EBANDS = -2406.35007846
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.13905150 eV
energy without entropy = -359.14774749 energy(sigma->0) = -359.14195016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49233
total energy-change (2. order) :-0.3238634E+01 (-0.1260111E+01)
number of electron 666.0000010 magnetization 54.8868855
augmentation part 200.2138718 magnetization 38.2036556
Broyden mixing:
rms(total) = 0.23618E+01 rms(broyden)= 0.23614E+01
rms(prec ) = 0.28379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.0363 0.5882 0.5882 0.1703 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397397.02101849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12709562
PAW double counting = 60512.69231641 -58896.40149925
entropy T*S EENTRO = -0.00613379
eigenvalues EBANDS = -2273.88382104
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.37768573 eV
energy without entropy = -362.37155194 energy(sigma->0) = -362.37564113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49004
total energy-change (2. order) :-0.2581071E+00 (-0.4654626E+00)
number of electron 666.0000010 magnetization 53.6655423
augmentation part 199.7704532 magnetization 37.9089577
Broyden mixing:
rms(total) = 0.15021E+01 rms(broyden)= 0.15019E+01
rms(prec ) = 0.16035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
1.7997 0.8398 0.8398 0.3826 0.3826 0.1712 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397351.39012283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.65756377
PAW double counting = 60148.11568768 -58527.15019722
entropy T*S EENTRO = -0.00543025
eigenvalues EBANDS = -2322.97866880
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.63579285 eV
energy without entropy = -362.63036259 energy(sigma->0) = -362.63398276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50422
total energy-change (2. order) :-0.1157305E+01 (-0.1614997E+00)
number of electron 666.0000010 magnetization 52.4345230
augmentation part 199.6701184 magnetization 36.4978519
Broyden mixing:
rms(total) = 0.12675E+01 rms(broyden)= 0.12675E+01
rms(prec ) = 0.14101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
1.7597 0.9720 0.9720 0.4070 0.3674 0.3674 0.1709 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397288.61142086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.58796211
PAW double counting = 59868.99318333 -58244.20853207
entropy T*S EENTRO = 0.00677943
eigenvalues EBANDS = -2389.67644484
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.79309809 eV
energy without entropy = -363.79987751 energy(sigma->0) = -363.79535789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50229
total energy-change (2. order) :-0.1465046E+01 (-0.8818365E-01)
number of electron 666.0000010 magnetization 51.4152134
augmentation part 200.2223891 magnetization 36.5093761
Broyden mixing:
rms(total) = 0.15737E+01 rms(broyden)= 0.15712E+01
rms(prec ) = 0.16757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
1.7943 0.9627 0.9627 0.5159 0.3827 0.3827 0.2493 0.1712 0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397250.29143368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.35961072
PAW double counting = 59874.32755862 -58249.68670038
entropy T*S EENTRO = 0.00483924
eigenvalues EBANDS = -2428.08739377
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.25814444 eV
energy without entropy = -365.26298368 energy(sigma->0) = -365.25975752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50530
total energy-change (2. order) :-0.1498648E+00 (-0.6507830E-01)
number of electron 666.0000010 magnetization 49.2709477
augmentation part 199.8171742 magnetization 34.8285489
Broyden mixing:
rms(total) = 0.10109E+01 rms(broyden)= 0.10084E+01
rms(prec ) = 0.10534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
1.9290 1.0538 1.0538 0.4386 0.4386 0.4381 0.1709 0.2589 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397273.40770675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.89503178
PAW double counting = 59929.07814756 -58304.75120709
entropy T*S EENTRO = 0.01115087
eigenvalues EBANDS = -2404.34880037
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.40800920 eV
energy without entropy = -365.41916006 energy(sigma->0) = -365.41172615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53093
total energy-change (2. order) :-0.2525565E+01 (-0.6400129E-01)
number of electron 666.0000010 magnetization 48.4508368
augmentation part 200.2659896 magnetization 34.9003577
Broyden mixing:
rms(total) = 0.15194E+01 rms(broyden)= 0.15170E+01
rms(prec ) = 0.16621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
1.9774 1.0512 1.0512 0.4681 0.4681 0.4480 0.2554 0.2611 0.2611 0.1710
0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397251.72942753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.81190648
PAW double counting = 60000.93867773 -58377.64264625
entropy T*S EENTRO = 0.01449880
eigenvalues EBANDS = -2425.44195794
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.93357389 eV
energy without entropy = -367.94807270 energy(sigma->0) = -367.93840683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50574
total energy-change (2. order) : 0.1742841E+01 (-0.3787095E-01)
number of electron 666.0000010 magnetization 44.0243342
augmentation part 199.6703190 magnetization 30.0280646
Broyden mixing:
rms(total) = 0.70833E+00 rms(broyden)= 0.70376E+00
rms(prec ) = 0.72111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.7846 1.7846 0.8802 0.7942 0.7942 0.4352 0.3950 0.3950 0.2449 0.1708
0.2102 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397281.50731648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.91373294
PAW double counting = 60015.32857354 -58392.06411109
entropy T*S EENTRO = 0.00987530
eigenvalues EBANDS = -2394.98686231
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.19073330 eV
energy without entropy = -366.20060859 energy(sigma->0) = -366.19402506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 64674
total energy-change (2. order) :-0.6524571E+01 (-0.1228804E+00)
number of electron 666.0000010 magnetization 42.8608162
augmentation part 199.7814147 magnetization 30.1117240
Broyden mixing:
rms(total) = 0.15867E+01 rms(broyden)= 0.15842E+01
rms(prec ) = 0.17370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
1.8507 1.8507 0.9790 0.9790 0.5470 0.5470 0.3952 0.3952 0.3182 0.1708
0.2447 0.2094 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397281.08660851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.59687194
PAW double counting = 59887.31646902 -58262.77172381
entropy T*S EENTRO = 0.00510928
eigenvalues EBANDS = -2398.89079752
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.71530479 eV
energy without entropy = -372.72041407 energy(sigma->0) = -372.71700788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55433
total energy-change (2. order) : 0.9578217E+00 (-0.3211712E-01)
number of electron 666.0000010 magnetization 40.8073012
augmentation part 199.2373150 magnetization 27.9031052
Broyden mixing:
rms(total) = 0.58928E+00 rms(broyden)= 0.58402E+00
rms(prec ) = 0.59318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.0306 2.0306 0.9330 0.9330 0.6891 0.6891 0.4128 0.4128 0.3351 0.2739
0.1708 0.2270 0.2189 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397294.12491070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.43660209
PAW double counting = 59888.90275915 -58264.64898773
entropy T*S EENTRO = -0.00159986
eigenvalues EBANDS = -2385.43672081
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.75748305 eV
energy without entropy = -371.75588319 energy(sigma->0) = -371.75694976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59183
total energy-change (2. order) :-0.4562963E+01 (-0.5922108E-01)
number of electron 666.0000010 magnetization 39.7285105
augmentation part 199.5398448 magnetization 28.3963087
Broyden mixing:
rms(total) = 0.87835E+00 rms(broyden)= 0.87693E+00
rms(prec ) = 0.91607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.0319 2.0319 0.9267 0.9267 0.6990 0.6990 0.4117 0.4117 0.3241 0.2804
0.1708 0.2246 0.2219 0.1162 0.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397269.27907817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.03806605
PAW double counting = 59838.05719644 -58213.69641959
entropy T*S EENTRO = -0.00051615
eigenvalues EBANDS = -2411.55506991
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.32044653 eV
energy without entropy = -376.31993038 energy(sigma->0) = -376.32027448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54809
total energy-change (2. order) :-0.1017106E+01 (-0.1909866E-01)
number of electron 666.0000010 magnetization 37.3959139
augmentation part 199.8954540 magnetization 26.1971182
Broyden mixing:
rms(total) = 0.14032E+01 rms(broyden)= 0.14014E+01
rms(prec ) = 0.15539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.0780 2.0780 0.9714 0.9714 0.7135 0.7135 0.4124 0.4124 0.2482 0.2482
0.3426 0.2597 0.1708 0.2201 0.2201 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397256.62274816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.93411681
PAW double counting = 59811.79119988 -58187.26542913
entropy T*S EENTRO = -0.00044444
eigenvalues EBANDS = -2425.28962271
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.33755295 eV
energy without entropy = -377.33710851 energy(sigma->0) = -377.33740480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60600
total energy-change (2. order) :-0.1821462E+01 (-0.5237725E-01)
number of electron 666.0000010 magnetization 31.8267234
augmentation part 199.5775358 magnetization 21.1082356
Broyden mixing:
rms(total) = 0.88594E+00 rms(broyden)= 0.88492E+00
rms(prec ) = 0.96516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1894 2.1894 1.2206 1.2206 0.8925 0.8925 0.4644 0.4644 0.4308 0.4133
0.4133 0.2649 0.2397 0.2112 0.1708 0.1727 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397258.73071857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.75564002
PAW double counting = 59783.91846845 -58159.27651183
entropy T*S EENTRO = -0.01019542
eigenvalues EBANDS = -2423.93107289
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.15901544 eV
energy without entropy = -379.14882001 energy(sigma->0) = -379.15561696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 71752
total energy-change (2. order) :-0.5666389E+01 (-0.2408545E+00)
number of electron 666.0000010 magnetization 28.4234322
augmentation part 199.5430950 magnetization 18.4370920
Broyden mixing:
rms(total) = 0.10989E+01 rms(broyden)= 0.10978E+01
rms(prec ) = 0.11921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
2.6229 2.6229 1.4423 1.4423 0.8407 0.8407 0.4636 0.4636 0.4268 0.4268
0.3488 0.3488 0.1708 0.2399 0.2261 0.2045 0.2045 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397243.08681897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.79665079
PAW double counting = 59734.50157222 -58109.78763941
entropy T*S EENTRO = 0.00363594
eigenvalues EBANDS = -2441.36818016
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.82540480 eV
energy without entropy = -384.82904073 energy(sigma->0) = -384.82661677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 66753
total energy-change (2. order) :-0.3037746E+01 (-0.8349489E-01)
number of electron 666.0000010 magnetization 25.1609699
augmentation part 199.5136042 magnetization 16.0271147
Broyden mixing:
rms(total) = 0.10195E+01 rms(broyden)= 0.10194E+01
rms(prec ) = 0.11119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
5.3802 2.1651 1.4557 1.4557 0.8284 0.8284 0.5588 0.5588 0.5004 0.5004
0.3990 0.3990 0.2934 0.2414 0.2414 0.1708 0.2118 0.1949 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397228.33760080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.43762175
PAW double counting = 59683.30776763 -58058.26992566
entropy T*S EENTRO = 0.00171593
eigenvalues EBANDS = -2457.11810448
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86315081 eV
energy without entropy = -387.86486674 energy(sigma->0) = -387.86372278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 66173
total energy-change (2. order) :-0.2435014E+01 (-0.7347834E-01)
number of electron 666.0000010 magnetization 23.4521744
augmentation part 199.4080228 magnetization 15.4535409
Broyden mixing:
rms(total) = 0.86211E+00 rms(broyden)= 0.86174E+00
rms(prec ) = 0.93119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
6.4282 2.1405 1.4436 1.4436 0.7594 0.7594 0.5944 0.5944 0.5210 0.5210
0.3781 0.3781 0.3562 0.3027 0.1708 0.2433 0.2162 0.2162 0.1997 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397222.61404971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.21507337
PAW double counting = 59670.31955305 -58045.42355451
entropy T*S EENTRO = -0.00033407
eigenvalues EBANDS = -2462.91022744
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.29816450 eV
energy without entropy = -390.29783043 energy(sigma->0) = -390.29805314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58349
total energy-change (2. order) :-0.1145455E+01 (-0.2109733E-01)
number of electron 666.0000010 magnetization 23.2246878
augmentation part 199.2425270 magnetization 16.1806089
Broyden mixing:
rms(total) = 0.68825E+00 rms(broyden)= 0.68673E+00
rms(prec ) = 0.71245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
6.4891 2.1440 1.4462 1.4462 0.7307 0.7307 0.6010 0.6010 0.5038 0.5038
0.3767 0.3767 0.3224 0.3224 0.2467 0.1708 0.2180 0.2180 0.1969 0.1163
0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397215.33168000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.24903140
PAW double counting = 59661.23127913 -58036.42062756
entropy T*S EENTRO = 0.00104775
eigenvalues EBANDS = -2470.28804477
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.44361924 eV
energy without entropy = -391.44466699 energy(sigma->0) = -391.44396849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49721
total energy-change (2. order) :-0.1460520E+00 (-0.1940567E-02)
number of electron 666.0000010 magnetization 23.0391956
augmentation part 199.2497316 magnetization 16.0600020
Broyden mixing:
rms(total) = 0.65744E+00 rms(broyden)= 0.65737E+00
rms(prec ) = 0.68260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
6.5228 2.1451 1.4456 1.4456 0.7596 0.7596 0.4797 0.4797 0.5166 0.5166
0.4232 0.4232 0.3957 0.3957 0.2716 0.2716 0.2467 0.1163 0.1708 0.2099
0.2099 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397211.82325638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.16227985
PAW double counting = 59657.44898600 -58032.63491657
entropy T*S EENTRO = 0.00102468
eigenvalues EBANDS = -2473.85916366
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.58967127 eV
energy without entropy = -391.59069595 energy(sigma->0) = -391.59001283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50762
total energy-change (2. order) :-0.7328668E-01 (-0.1313417E-02)
number of electron 666.0000010 magnetization 19.4188556
augmentation part 199.2557584 magnetization 12.5044643
Broyden mixing:
rms(total) = 0.64173E+00 rms(broyden)= 0.64171E+00
rms(prec ) = 0.66834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
7.3381 2.1391 1.4342 1.4342 1.0989 1.0989 0.8520 0.8520 0.5701 0.5701
0.4776 0.4776 0.3923 0.3923 0.3227 0.2805 0.1163 0.1708 0.2408 0.2273
0.2117 0.1952 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397209.11534006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.14162650
PAW double counting = 59655.81315103 -58030.99552483
entropy T*S EENTRO = 0.00114072
eigenvalues EBANDS = -2476.62338612
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.66295795 eV
energy without entropy = -391.66409867 energy(sigma->0) = -391.66333819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 77169
total energy-change (2. order) :-0.1759538E+01 (-0.1018924E+00)
number of electron 666.0000010 magnetization 16.1269832
augmentation part 199.5514290 magnetization 10.8244527
Broyden mixing:
rms(total) = 0.91878E+00 rms(broyden)= 0.91587E+00
rms(prec ) = 0.10158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
9.5984 2.0794 1.5155 1.5155 1.3631 1.3631 0.8047 0.8047 0.6085 0.6085
0.4585 0.4585 0.4131 0.3845 0.3845 0.3274 0.1163 0.2466 0.1708 0.2280
0.2150 0.2150 0.2027 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397169.33033658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.39672323
PAW double counting = 59633.04339058 -58008.15509894
entropy T*S EENTRO = 0.00729496
eigenvalues EBANDS = -2517.49984445
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.42249641 eV
energy without entropy = -393.42979136 energy(sigma->0) = -393.42492806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 74933
total energy-change (2. order) :-0.9610611E+00 (-0.4258904E-01)
number of electron 666.0000010 magnetization 14.6131476
augmentation part 199.8194420 magnetization 10.4811271
Broyden mixing:
rms(total) = 0.97077E+00 rms(broyden)= 0.97035E+00
rms(prec ) = 0.10978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
10.5471 2.0333 1.5009 1.5009 1.4695 1.4695 0.7847 0.7847 0.6398 0.6398
0.4052 0.4052 0.4081 0.4081 0.3779 0.3779 0.2944 0.1163 0.2694 0.1708
0.2346 0.2288 0.2116 0.1999 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397132.46313239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.11498480
PAW double counting = 59617.94321538 -57993.11711611
entropy T*S EENTRO = 0.00865780
eigenvalues EBANDS = -2554.98554177
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.38355749 eV
energy without entropy = -394.39221529 energy(sigma->0) = -394.38644342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 66146
total energy-change (2. order) : 0.1925447E+00 (-0.2202894E-01)
number of electron 666.0000010 magnetization 13.2159715
augmentation part 199.7842406 magnetization 9.3240316
Broyden mixing:
rms(total) = 0.10138E+01 rms(broyden)= 0.10138E+01
rms(prec ) = 0.11341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
13.0877 1.8152 1.7179 1.7179 1.2334 1.2334 0.8513 0.8513 0.6922 0.6922
0.4991 0.4991 0.4643 0.4643 0.4506 0.3798 0.3798 0.3184 0.1163 0.1708
0.2520 0.2288 0.2288 0.2103 0.2013 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397130.11453952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.09109707
PAW double counting = 59622.88150062 -57998.02146076
entropy T*S EENTRO = 0.00670358
eigenvalues EBANDS = -2557.14968862
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.19101281 eV
energy without entropy = -394.19771639 energy(sigma->0) = -394.19324734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68534
total energy-change (2. order) : 0.9007125E-01 (-0.2727481E-01)
number of electron 666.0000010 magnetization 12.5429644
augmentation part 199.6455050 magnetization 8.5571572
Broyden mixing:
rms(total) = 0.87695E+00 rms(broyden)= 0.87672E+00
rms(prec ) = 0.96714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
14.5422 1.8962 1.8962 1.6775 0.9818 0.9818 1.0543 1.0543 0.7870 0.7870
0.4752 0.4752 0.5192 0.4401 0.4401 0.3549 0.3549 0.3299 0.1163 0.2821
0.1708 0.2536 0.2354 0.2232 0.2096 0.2016 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397143.29929420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.04351638
PAW double counting = 59654.45981823 -58030.03496929
entropy T*S EENTRO = 0.00649123
eigenvalues EBANDS = -2542.39187872
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.10094156 eV
energy without entropy = -394.10743279 energy(sigma->0) = -394.10310530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68347
total energy-change (2. order) :-0.3486145E+00 (-0.3258648E-01)
number of electron 666.0000010 magnetization 12.1692071
augmentation part 199.6862153 magnetization 8.2734221
Broyden mixing:
rms(total) = 0.67073E+00 rms(broyden)= 0.66936E+00
rms(prec ) = 0.73815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
14.9837 1.8740 1.8740 1.7850 1.1066 1.1066 0.9866 0.9866 0.8016 0.8016
0.5095 0.4632 0.4632 0.4340 0.4340 0.3912 0.3912 0.3546 0.3052 0.1163
0.2501 0.2348 0.1708 0.2171 0.2107 0.2022 0.1844 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397147.86634243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.07376590
PAW double counting = 59669.74848837 -58045.57549453
entropy T*S EENTRO = 0.00566132
eigenvalues EBANDS = -2536.95100951
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.44955608 eV
energy without entropy = -394.45521740 energy(sigma->0) = -394.45144319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59720
total energy-change (2. order) :-0.3359573E+00 (-0.4658671E-02)
number of electron 666.0000010 magnetization 11.9168126
augmentation part 199.6536207 magnetization 8.0449491
Broyden mixing:
rms(total) = 0.61074E+00 rms(broyden)= 0.61031E+00
rms(prec ) = 0.66718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
15.2305 1.8821 1.8821 1.8131 1.1758 1.1758 0.9619 0.9619 0.7742 0.7742
0.4710 0.4710 0.5117 0.4791 0.4791 0.3937 0.3937 0.3276 0.3053 0.3053
0.1163 0.1708 0.2603 0.2348 0.2348 0.2074 0.2062 0.2035 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397151.25543209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.60067126
PAW double counting = 59669.39217574 -58045.15646722
entropy T*S EENTRO = 0.00619518
eigenvalues EBANDS = -2533.48803108
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.78551340 eV
energy without entropy = -394.79170858 energy(sigma->0) = -394.78757846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53769
total energy-change (2. order) :-0.5354763E-01 (-0.1749336E-02)
number of electron 666.0000010 magnetization 11.3424125
augmentation part 199.6096854 magnetization 7.4701421
Broyden mixing:
rms(total) = 0.60106E+00 rms(broyden)= 0.60102E+00
rms(prec ) = 0.65339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
15.9456 1.9387 1.9387 1.7304 1.2783 1.2783 0.9541 0.9541 0.7711 0.7711
0.6352 0.6352 0.5737 0.4546 0.4546 0.4043 0.4043 0.3615 0.3615 0.3435
0.3114 0.1163 0.2517 0.1708 0.2323 0.2247 0.2098 0.2016 0.1865 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397154.92097606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.45606702
PAW double counting = 59670.81150641 -58046.54801844
entropy T*S EENTRO = 0.00663452
eigenvalues EBANDS = -2529.75964928
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.83906103 eV
energy without entropy = -394.84569555 energy(sigma->0) = -394.84127254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58970
total energy-change (2. order) :-0.2910430E+00 (-0.3149033E-02)
number of electron 666.0000010 magnetization 11.3344683
augmentation part 199.3578231 magnetization 7.0095554
Broyden mixing:
rms(total) = 0.65119E+00 rms(broyden)= 0.65035E+00
rms(prec ) = 0.66366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
16.0194 1.9598 1.9598 1.7451 1.2068 1.2068 0.9512 0.9512 0.7761 0.7761
0.6166 0.6166 0.5784 0.4557 0.4557 0.3987 0.3987 0.3810 0.3810 0.3488
0.3165 0.1163 0.2507 0.2336 0.2211 0.1708 0.2095 0.2022 0.1858 0.1725
0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397160.29875228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.95842340
PAW double counting = 59678.11367267 -58053.96523062
entropy T*S EENTRO = 0.00781156
eigenvalues EBANDS = -2524.06140357
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.13010403 eV
energy without entropy = -395.13791559 energy(sigma->0) = -395.13270788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52711
total energy-change (2. order) :-0.1416476E-01 (-0.8922858E-03)
number of electron 666.0000010 magnetization 10.4903861
augmentation part 199.4897451 magnetization 6.4271354
Broyden mixing:
rms(total) = 0.59463E+00 rms(broyden)= 0.59458E+00
rms(prec ) = 0.62026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
16.7085 2.0663 2.0663 1.6888 1.2516 1.2516 1.0050 1.0050 0.8844 0.8844
0.7495 0.7495 0.5301 0.5301 0.5238 0.4599 0.4599 0.3970 0.3970 0.3479
0.3479 0.3280 0.1163 0.2783 0.2526 0.1708 0.2316 0.2261 0.2099 0.2015
0.1866 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397151.86593328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03563941
PAW double counting = 59674.03010532 -58049.84162525
entropy T*S EENTRO = 0.00484211
eigenvalues EBANDS = -2532.62267191
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.14426879 eV
energy without entropy = -395.14911090 energy(sigma->0) = -395.14588283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 66650
total energy-change (2. order) :-0.6895472E+00 (-0.5735355E-02)
number of electron 666.0000010 magnetization 9.5211501
augmentation part 199.5295289 magnetization 5.6306356
Broyden mixing:
rms(total) = 0.56502E+00 rms(broyden)= 0.56501E+00
rms(prec ) = 0.59254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
17.4603 2.2772 2.2772 1.5435 1.3379 1.3379 1.0075 1.0075 1.0401 1.0401
0.6880 0.6880 0.6293 0.5688 0.5688 0.4641 0.4641 0.3946 0.3946 0.3820
0.3820 0.3198 0.3198 0.1163 0.1708 0.2531 0.2531 0.2292 0.2292 0.2100
0.2014 0.1866 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397135.86936953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.26132281
PAW double counting = 59672.03785384 -58047.85250577
entropy T*S EENTRO = 0.00425900
eigenvalues EBANDS = -2548.53075118
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.83381604 eV
energy without entropy = -395.83807504 energy(sigma->0) = -395.83523570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 69750
total energy-change (2. order) :-0.5098343E+00 (-0.6745162E-02)
number of electron 666.0000010 magnetization 8.8934796
augmentation part 199.4381056 magnetization 4.9255635
Broyden mixing:
rms(total) = 0.53462E+00 rms(broyden)= 0.53441E+00
rms(prec ) = 0.54748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
18.1980 2.5368 2.5368 1.3898 1.3898 1.3817 1.1675 1.1675 0.9857 0.9857
0.7287 0.7287 0.7473 0.5642 0.5642 0.4320 0.4320 0.4383 0.4383 0.3731
0.3731 0.3220 0.3220 0.1163 0.2694 0.2583 0.1708 0.2302 0.2302 0.2151
0.2097 0.2016 0.1866 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397128.95475803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.46776552
PAW double counting = 59679.42151137 -58055.33485080
entropy T*S EENTRO = 0.00713443
eigenvalues EBANDS = -2555.06582761
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.34365032 eV
energy without entropy = -396.35078476 energy(sigma->0) = -396.34602847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 64638
total energy-change (2. order) :-0.2100828E+00 (-0.2817456E-02)
number of electron 666.0000010 magnetization 8.4609685
augmentation part 199.4555915 magnetization 4.6245106
Broyden mixing:
rms(total) = 0.47228E+00 rms(broyden)= 0.47226E+00
rms(prec ) = 0.48390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
18.6018 2.6473 2.6473 1.4823 1.4823 1.2945 1.2096 1.2096 0.9663 0.9663
0.7578 0.7578 0.8178 0.5420 0.5420 0.4678 0.4678 0.4284 0.4284 0.3739
0.3739 0.3345 0.3345 0.3121 0.1163 0.2608 0.2515 0.2313 0.2267 0.1708
0.2098 0.2015 0.1866 0.1778 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397122.70178782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.08849614
PAW double counting = 59684.64855107 -58060.60033187
entropy T*S EENTRO = 0.00667278
eigenvalues EBANDS = -2561.11070821
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.55373310 eV
energy without entropy = -396.56040588 energy(sigma->0) = -396.55595736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58302
total energy-change (2. order) :-0.1461568E+00 (-0.1549328E-02)
number of electron 666.0000010 magnetization 7.9626636
augmentation part 199.4877331 magnetization 4.2726122
Broyden mixing:
rms(total) = 0.40869E+00 rms(broyden)= 0.40866E+00
rms(prec ) = 0.42106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
19.0913 2.7221 2.7221 1.6606 1.6606 1.3026 1.3026 0.9538 0.9538 1.0236
1.0236 0.7732 0.7732 0.5744 0.5744 0.5068 0.5068 0.4559 0.4559 0.4008
0.4008 0.3613 0.3613 0.3207 0.3070 0.1163 0.2525 0.2525 0.2292 0.2292
0.1708 0.2100 0.2014 0.1866 0.1788 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397117.67145181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.84196682
PAW double counting = 59687.38639920 -58063.33120941
entropy T*S EENTRO = 0.00549891
eigenvalues EBANDS = -2566.04646840
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.69988989 eV
energy without entropy = -396.70538879 energy(sigma->0) = -396.70172285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59765
total energy-change (2. order) :-0.2057350E+00 (-0.2260660E-02)
number of electron 666.0000010 magnetization 7.5631450
augmentation part 199.5218542 magnetization 4.0545671
Broyden mixing:
rms(total) = 0.33828E+00 rms(broyden)= 0.33815E+00
rms(prec ) = 0.35343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
19.5458 2.8057 2.8057 1.7209 1.7209 1.4504 1.4504 0.9559 0.9559 0.9657
0.9657 0.7765 0.7765 0.6657 0.6657 0.5124 0.5124 0.4482 0.4482 0.4241
0.4241 0.3713 0.3713 0.3381 0.3381 0.3048 0.1163 0.2529 0.2529 0.2291
0.2291 0.1708 0.2099 0.2015 0.1866 0.1787 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397114.64849346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.52786841
PAW double counting = 59688.68663995 -58064.61061365
entropy T*S EENTRO = 0.00357253
eigenvalues EBANDS = -2568.97997342
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.90562484 eV
energy without entropy = -396.90919737 energy(sigma->0) = -396.90681568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59014
total energy-change (2. order) :-0.1418160E+00 (-0.1684170E-02)
number of electron 666.0000010 magnetization 7.4414201
augmentation part 199.5144685 magnetization 4.0060788
Broyden mixing:
rms(total) = 0.27981E+00 rms(broyden)= 0.27964E+00
rms(prec ) = 0.29389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
20.0004 3.3617 2.4848 1.7979 1.7979 1.5961 1.5961 0.9667 0.9667 1.1106
1.1106 0.7298 0.7298 0.7885 0.7885 0.5512 0.5512 0.4439 0.4439 0.4299
0.4299 0.3624 0.3624 0.3741 0.3741 0.3121 0.1163 0.2795 0.2517 0.2517
0.2291 0.2291 0.1708 0.2100 0.2015 0.1866 0.1788 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397114.74801853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.30550011
PAW double counting = 59689.25201971 -58065.15320523
entropy T*S EENTRO = 0.00355758
eigenvalues EBANDS = -2568.82266932
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.04744088 eV
energy without entropy = -397.05099846 energy(sigma->0) = -397.04862674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56261
total energy-change (2. order) :-0.6793389E-01 (-0.1237073E-02)
number of electron 666.0000010 magnetization 7.3723928
augmentation part 199.3969874 magnetization 3.6776347
Broyden mixing:
rms(total) = 0.37739E+00 rms(broyden)= 0.37665E+00
rms(prec ) = 0.37808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
20.0562 3.1616 2.4992 1.8364 1.8364 1.5963 1.5963 0.9674 0.9674 1.1221
1.1221 0.7297 0.7297 0.7904 0.7904 0.5574 0.5574 0.4435 0.4435 0.4311
0.4311 0.3620 0.3620 0.3712 0.3712 0.3122 0.1163 0.2803 0.2511 0.2511
0.2290 0.2290 0.1708 0.2100 0.2015 0.1866 0.1788 0.1736 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397119.53029574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.22005032
PAW double counting = 59690.99484778 -58066.87318041
entropy T*S EENTRO = 0.00075679
eigenvalues EBANDS = -2564.04292832
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.11537478 eV
energy without entropy = -397.11613157 energy(sigma->0) = -397.11562704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52203
total energy-change (2. order) : 0.2335483E-01 (-0.2913152E-03)
number of electron 666.0000010 magnetization 7.4357374
augmentation part 199.3696973 magnetization 3.6750408
Broyden mixing:
rms(total) = 0.48835E+00 rms(broyden)= 0.48802E+00
rms(prec ) = 0.49282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
20.0268 3.3917 2.4890 1.8699 1.8699 1.5761 1.5761 1.1607 1.1607 0.9691
0.9691 0.7339 0.7339 0.7846 0.7846 0.2605 0.5565 0.5565 0.4441 0.4441
0.4293 0.4293 0.3889 0.3889 0.3660 0.3660 0.3155 0.3086 0.1163 0.2572
0.2572 0.2517 0.1708 0.2292 0.2292 0.2099 0.2015 0.1866 0.1788 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397118.80286816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.25564415
PAW double counting = 59688.95215283 -58064.81833478
entropy T*S EENTRO = 0.00074524
eigenvalues EBANDS = -2564.79473403
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.09201994 eV
energy without entropy = -397.09276519 energy(sigma->0) = -397.09226836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53388
total energy-change (2. order) : 0.9754533E-01 (-0.3685089E-03)
number of electron 666.0000010 magnetization 7.3764059
augmentation part 199.3158544 magnetization 3.4704255
Broyden mixing:
rms(total) = 0.56267E+00 rms(broyden)= 0.56257E+00
rms(prec ) = 0.57194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
20.0526 3.3979 2.4850 1.8896 1.8896 1.5802 1.5802 1.1795 1.1795 0.9698
0.9698 0.7311 0.7311 0.7828 0.7828 0.3577 0.5593 0.5593 0.4441 0.4441
0.4291 0.4291 0.3909 0.3909 0.3658 0.3658 0.3076 0.3076 0.1163 0.2567
0.2567 0.2504 0.2302 0.2283 0.1708 0.2099 0.2015 0.1866 0.1788 0.1736
0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397122.05081737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.32111127
PAW double counting = 59691.92604569 -58067.80511167
entropy T*S EENTRO = 0.00075513
eigenvalues EBANDS = -2561.50183247
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.99447462 eV
energy without entropy = -396.99522975 energy(sigma->0) = -396.99472633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53936
total energy-change (2. order) :-0.1957136E-01 (-0.1646133E-03)
number of electron 666.0000010 magnetization 7.4148351
augmentation part 199.1986512 magnetization 3.2098705
Broyden mixing:
rms(total) = 0.88928E+00 rms(broyden)= 0.88876E+00
rms(prec ) = 0.91691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
19.9632 3.2716 2.5101 1.9775 1.9775 1.4800 1.4800 1.1921 1.1921 0.9694
0.9694 0.7443 0.7443 0.7956 0.7956 0.3919 0.3919 0.5552 0.5552 0.4445
0.4445 0.4350 0.4350 0.4245 0.4245 0.3713 0.3713 0.1163 0.3203 0.3203
0.3027 0.1708 0.2582 0.2494 0.2494 0.2290 0.2290 0.2100 0.2015 0.1866
0.1788 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397124.40735348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.31526037
PAW double counting = 59691.43265393 -58067.30884214
entropy T*S EENTRO = 0.00873950
eigenvalues EBANDS = -2559.16987897
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.01404597 eV
energy without entropy = -397.02278547 energy(sigma->0) = -397.01695914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54900
total energy-change (2. order) : 0.1104865E+00 (-0.2331053E-03)
number of electron 666.0000010 magnetization 7.4536248
augmentation part 199.2214165 magnetization 3.3015175
Broyden mixing:
rms(total) = 0.81467E+00 rms(broyden)= 0.81467E+00
rms(prec ) = 0.83851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
19.9335 3.2561 2.4975 2.0502 2.0502 1.4364 1.4364 1.1943 1.1943 0.9694
0.9694 0.7500 0.7500 0.8015 0.8015 0.4739 0.4739 0.5530 0.5530 0.4448
0.4448 0.4524 0.4524 0.4218 0.4218 0.3694 0.3694 0.3261 0.3261 0.3061
0.1163 0.2637 0.2499 0.2499 0.2290 0.2290 0.1708 0.2100 0.2015 0.1866
0.1736 0.1788 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397124.75401634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.38632569
PAW double counting = 59692.10910548 -58067.98781510
entropy T*S EENTRO = 0.00598610
eigenvalues EBANDS = -2558.77852009
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.90355945 eV
energy without entropy = -396.90954554 energy(sigma->0) = -396.90555481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54270
total energy-change (2. order) : 0.7883628E-02 (-0.1025703E-03)
number of electron 666.0000010 magnetization 7.3251456
augmentation part 199.2780743 magnetization 3.3154726
Broyden mixing:
rms(total) = 0.64035E+00 rms(broyden)= 0.64016E+00
rms(prec ) = 0.65404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
20.0909 3.7192 2.3245 2.3245 2.3350 1.4043 1.4043 1.2235 1.2235 0.9697
0.9697 0.7701 0.7701 0.7822 0.7822 0.5375 0.5375 0.6048 0.6048 0.5712
0.5712 0.4460 0.4460 0.4282 0.4282 0.4093 0.3654 0.3654 0.3514 0.3202
0.1163 0.2970 0.2532 0.2532 0.2497 0.2292 0.2292 0.2100 0.2015 0.1708
0.1866 0.1788 0.1736 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397125.48685312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.38197049
PAW double counting = 59693.15785909 -58069.03717617
entropy T*S EENTRO = 0.00181285
eigenvalues EBANDS = -2558.02866376
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.89567582 eV
energy without entropy = -396.89748867 energy(sigma->0) = -396.89628010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 70183
total energy-change (2. order) :-0.1528692E+00 (-0.1009818E-02)
number of electron 666.0000010 magnetization 7.2782302
augmentation part 199.2113786 magnetization 3.0951607
Broyden mixing:
rms(total) = 0.84670E+00 rms(broyden)= 0.84658E+00
rms(prec ) = 0.87223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
19.9736 3.1769 2.1800 2.1800 1.6562 1.2673 1.2673 0.9725 0.9725 0.4828
0.4828 0.7360 0.7360 0.8204 0.7165 0.7165 0.6219 0.6219 0.4620 0.4620
0.5482 0.4207 0.4207 0.4316 0.4316 0.0809 0.3108 0.3108 0.2926 0.2725
0.2559 0.2497 0.2214 0.2044 0.2031 0.1874 0.1839 0.1721 0.1745 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397128.28210707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.25128216
PAW double counting = 59697.11618333 -58073.00564270
entropy T*S EENTRO = 0.00698570
eigenvalues EBANDS = -2555.25062126
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.04854504 eV
energy without entropy = -397.05553074 energy(sigma->0) = -397.05087361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68207
total energy-change (2. order) :-0.5989910E-01 (-0.6105784E-03)
number of electron 666.0000010 magnetization 7.2189242
augmentation part 199.2116837 magnetization 3.0285106
Broyden mixing:
rms(total) = 0.86152E+00 rms(broyden)= 0.86151E+00
rms(prec ) = 0.88796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
20.1555 3.8011 1.9713 1.9713 1.9571 1.3332 1.3332 0.8470 0.8470 0.5596
0.5596 0.9589 0.9589 0.8434 0.6539 0.6539 0.6309 0.6309 0.4850 0.4850
0.5280 0.5280 0.4047 0.4047 0.0880 0.3893 0.3108 0.3108 0.3122 0.3001
0.2454 0.2454 0.2637 0.2499 0.2068 0.1998 0.1687 0.1876 0.1741 0.1753
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397128.43592776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.21708321
PAW double counting = 59700.04309279 -58075.95772727
entropy T*S EENTRO = 0.00742037
eigenvalues EBANDS = -2555.09776030
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.10844414 eV
energy without entropy = -397.11586452 energy(sigma->0) = -397.11091760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 64292
total energy-change (2. order) :-0.5800636E-01 (-0.6207462E-03)
number of electron 666.0000010 magnetization 7.1711637
augmentation part 199.2045997 magnetization 2.9771148
Broyden mixing:
rms(total) = 0.85340E+00 rms(broyden)= 0.85339E+00
rms(prec ) = 0.88111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
20.2872 4.1701 1.9869 1.8375 1.8375 1.3957 1.3957 0.7422 0.7422 1.1125
1.1125 0.7299 0.7299 0.8607 0.6139 0.6139 0.6351 0.6351 0.4238 0.4238
0.5239 0.5239 0.3877 0.3877 0.3985 0.3985 0.0907 0.3380 0.3202 0.3041
0.2068 0.1906 0.1906 0.1729 0.1801 0.1801 0.1842 0.1939 0.2514 0.2620
0.2620 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397128.13652368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.17595007
PAW double counting = 59701.42107505 -58077.35339793
entropy T*S EENTRO = 0.00715861
eigenvalues EBANDS = -2555.39608742
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.16645051 eV
energy without entropy = -397.17360911 energy(sigma->0) = -397.16883671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58696
total energy-change (2. order) :-0.5380121E-01 (-0.4291759E-03)
number of electron 666.0000010 magnetization 7.1266161
augmentation part 199.2026930 magnetization 2.9497060
Broyden mixing:
rms(total) = 0.83800E+00 rms(broyden)= 0.83800E+00
rms(prec ) = 0.86614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
20.3787 4.1713 1.8912 1.7633 1.7633 1.4139 1.4139 1.2365 1.2365 0.8540
0.8540 0.7214 0.7214 0.8618 0.4435 0.4435 0.6130 0.6130 0.5754 0.5754
0.4750 0.4750 0.5202 0.5202 0.0712 0.3880 0.3880 0.3800 0.3137 0.3066
0.2699 0.2699 0.2649 0.2516 0.2458 0.2056 0.2056 0.2069 0.1968 0.1721
0.1744 0.1875 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397127.54562358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.14899253
PAW double counting = 59701.46670217 -58077.40261327
entropy T*S EENTRO = 0.00677905
eigenvalues EBANDS = -2556.00986342
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.22025171 eV
energy without entropy = -397.22703076 energy(sigma->0) = -397.22251140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55081
total energy-change (2. order) :-0.4901988E-01 (-0.3556705E-03)
number of electron 666.0000010 magnetization 7.1335541
augmentation part 199.2017180 magnetization 2.9774542
Broyden mixing:
rms(total) = 0.82245E+00 rms(broyden)= 0.82245E+00
rms(prec ) = 0.85092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
20.4106 4.0499 1.8845 1.8146 1.8146 1.3660 1.3660 0.9700 0.9700 1.2249
1.2249 0.7958 0.7958 0.4675 0.4675 0.8850 0.6273 0.6273 0.6308 0.6308
0.4707 0.4707 0.5179 0.5179 0.0569 0.3914 0.3914 0.3959 0.1397 0.3147
0.3028 0.3028 0.2152 0.2152 0.2694 0.2649 0.2483 0.2522 0.2066 0.1995
0.1873 0.1730 0.1761 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397126.62885250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.12975026
PAW double counting = 59700.74742048 -58076.68205305
entropy T*S EENTRO = 0.00655380
eigenvalues EBANDS = -2556.95746539
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.26927160 eV
energy without entropy = -397.27582539 energy(sigma->0) = -397.27145619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41728
total energy-change (2. order) : 0.2077203E-01 (-0.4606185E-04)
number of electron 666.0000010 magnetization 7.0851853
augmentation part 199.2039282 magnetization 2.9270867
Broyden mixing:
rms(total) = 0.82810E+00 rms(broyden)= 0.82810E+00
rms(prec ) = 0.85617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
17.1010 2.8401 2.1075 1.2573 1.2573 1.4991 1.4991 1.3973 1.0892 1.0892
0.9596 0.9596 0.8638 0.8638 0.0739 0.6361 0.6361 0.5721 0.5721 0.4560
0.4560 0.0841 0.3810 0.3810 0.3967 0.3967 0.3151 0.3079 0.1737 0.1762
0.1769 0.1959 0.1959 0.1874 0.2322 0.2322 0.2692 0.2692 0.2474 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397126.98247349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.13496357
PAW double counting = 59701.25076581 -58077.18642197
entropy T*S EENTRO = 0.00653152
eigenvalues EBANDS = -2556.58723980
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.24849956 eV
energy without entropy = -397.25503108 energy(sigma->0) = -397.25067674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60102
total energy-change (2. order) : 0.9143094E-01 (-0.3608711E-03)
number of electron 666.0000010 magnetization 7.1241359
augmentation part 199.2638560 magnetization 3.0993361
Broyden mixing:
rms(total) = 0.77872E+00 rms(broyden)= 0.77866E+00
rms(prec ) = 0.80008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
17.0691 3.1105 2.1657 1.1229 1.1229 1.4851 1.4851 1.4753 1.0091 1.0091
0.4519 0.9562 0.9562 0.8894 0.8894 0.6413 0.6413 0.6492 0.4312 0.4312
0.5659 0.0720 0.4230 0.4230 0.3755 0.3755 0.3582 0.3063 0.3063 0.1754
0.1754 0.2659 0.2368 0.2451 0.2477 0.2539 0.1997 0.1882 0.1728 0.1762
0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397124.43559958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.15747119
PAW double counting = 59698.17366896 -58074.08851698
entropy T*S EENTRO = 0.00460138
eigenvalues EBANDS = -2559.08406841
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.15706862 eV
energy without entropy = -397.16167000 energy(sigma->0) = -397.15860242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58101
total energy-change (2. order) : 0.2010317E-01 (-0.3037117E-03)
number of electron 666.0000010 magnetization 7.1331785
augmentation part 199.2580138 magnetization 3.0855051
Broyden mixing:
rms(total) = 0.76468E+00 rms(broyden)= 0.76466E+00
rms(prec ) = 0.78494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
17.1489 4.0353 2.2666 1.5679 1.5679 1.0369 1.0369 1.5401 0.6776 0.8370
0.8370 0.9906 0.9906 0.9067 0.9067 0.6902 0.6902 0.6851 0.4471 0.4471
0.5238 0.4322 0.4322 0.1009 0.3570 0.3570 0.3616 0.1326 0.3143 0.3143
0.2283 0.2283 0.2740 0.2595 0.2541 0.2460 0.2126 0.2126 0.1729 0.1754
0.1878 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397127.45277112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.14985250
PAW double counting = 59699.00502231 -58074.92113820
entropy T*S EENTRO = 0.00445538
eigenvalues EBANDS = -2556.03776112
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.13696545 eV
energy without entropy = -397.14142083 energy(sigma->0) = -397.13845058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68809
total energy-change (2. order) : 0.5512579E-01 (-0.1110909E-02)
number of electron 666.0000010 magnetization 7.0678061
augmentation part 199.4011666 magnetization 3.3935214
Broyden mixing:
rms(total) = 0.37371E+00 rms(broyden)= 0.37138E+00
rms(prec ) = 0.37249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
17.5516 4.4885 2.0968 1.7405 1.5903 1.5903 0.9811 0.9811 0.8314 0.8199
0.8199 0.9969 0.9969 0.8974 0.8974 0.6620 0.6620 0.6134 0.6134 0.4518
0.4518 0.5134 0.3455 0.3455 0.1116 0.1116 0.4005 0.3633 0.3633 0.3488
0.3063 0.3063 0.2149 0.2149 0.2021 0.1733 0.1733 0.1783 0.1867 0.2731
0.2462 0.2551 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397132.05596710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.14435828
PAW double counting = 59699.00245321 -58074.90948487
entropy T*S EENTRO = 0.00347182
eigenvalues EBANDS = -2551.38204580
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08183966 eV
energy without entropy = -397.08531148 energy(sigma->0) = -397.08299694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 67698
total energy-change (2. order) :-0.8577793E-01 (-0.6139555E-03)
number of electron 666.0000010 magnetization 7.0517896
augmentation part 199.4097404 magnetization 3.4071523
Broyden mixing:
rms(total) = 0.35989E+00 rms(broyden)= 0.35968E+00
rms(prec ) = 0.36054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
17.5608 4.4277 1.2886 2.0222 2.0222 1.6904 1.6904 0.7928 0.7928 0.9956
0.9956 0.8269 0.8269 0.9146 0.9146 0.7367 0.7367 0.4843 0.4843 0.5911
0.5911 0.6040 0.4527 0.4527 0.4299 0.1158 0.1158 0.3614 0.3614 0.3354
0.2650 0.2650 0.3045 0.3019 0.1953 0.1953 0.1736 0.1781 0.1781 0.1877
0.2614 0.2614 0.2536 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397135.91692555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.06546086
PAW double counting = 59697.98112854 -58073.87661290
entropy T*S EENTRO = 0.00402083
eigenvalues EBANDS = -2547.54006418
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.16761759 eV
energy without entropy = -397.17163842 energy(sigma->0) = -397.16895787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55081
total energy-change (2. order) :-0.2498787E-01 (-0.9254923E-04)
number of electron 666.0000010 magnetization 7.0203270
augmentation part 199.3684729 magnetization 3.2725894
Broyden mixing:
rms(total) = 0.46381E+00 rms(broyden)= 0.46375E+00
rms(prec ) = 0.46693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
10.3772 4.4207 2.1996 1.6555 1.0206 1.0206 1.1838 1.1838 1.1197 0.8425
0.8425 0.8569 0.8569 0.1512 0.6285 0.6285 0.4591 0.4591 0.6458 0.6150
0.4345 0.4345 0.1038 0.3534 0.3534 0.3196 0.3196 0.1492 0.2921 0.1678
0.1734 0.1880 0.1880 0.1977 0.1977 0.2166 0.2692 0.2469 0.2469 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397138.69764872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.04766682
PAW double counting = 59697.83437158 -58073.72682763
entropy T*S EENTRO = 0.00227310
eigenvalues EBANDS = -2544.76781541
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.19260546 eV
energy without entropy = -397.19487856 energy(sigma->0) = -397.19336316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 67454
total energy-change (2. order) : 0.4055527E-01 (-0.6713171E-03)
number of electron 666.0000010 magnetization 6.9895200
augmentation part 199.2999672 magnetization 3.0622921
Broyden mixing:
rms(total) = 0.64181E+00 rms(broyden)= 0.64163E+00
rms(prec ) = 0.65249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
10.4238 4.4328 2.2319 1.6614 1.2237 1.2237 0.9961 0.9961 1.1163 0.8333
0.8333 0.8540 0.8540 0.5864 0.5864 0.0699 0.6324 0.6324 0.6433 0.6433
0.4691 0.4691 0.4320 0.4320 0.1166 0.1166 0.1735 0.1735 0.1787 0.1865
0.1979 0.2180 0.2180 0.3185 0.3185 0.2983 0.2882 0.2882 0.2481 0.2540
0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397145.78972487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.06022348
PAW double counting = 59697.70319267 -58073.59491115
entropy T*S EENTRO = 0.00150890
eigenvalues EBANDS = -2537.64771403
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.15205020 eV
energy without entropy = -397.15355910 energy(sigma->0) = -397.15255316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 61911
total energy-change (2. order) : 0.6045980E-01 (-0.4340967E-03)
number of electron 666.0000010 magnetization 6.9871321
augmentation part 199.3228632 magnetization 3.1283025
Broyden mixing:
rms(total) = 0.58510E+00 rms(broyden)= 0.58508E+00
rms(prec ) = 0.59250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
10.4039 4.5236 2.2613 1.7476 1.3090 1.3090 1.0230 1.0230 1.1189 0.7548
0.7548 0.8278 0.8278 0.8135 0.8135 0.6784 0.6784 0.6558 0.6558 0.0402
0.5162 0.5162 0.4095 0.4095 0.1137 0.1137 0.3539 0.3539 0.1739 0.1734
0.1793 0.1863 0.1972 0.2150 0.2150 0.3130 0.3049 0.2818 0.2499 0.2499
0.2613 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397150.31119616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.08561947
PAW double counting = 59697.40071573 -58073.28936838
entropy T*S EENTRO = 0.00142397
eigenvalues EBANDS = -2533.09415983
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.09159040 eV
energy without entropy = -397.09301437 energy(sigma->0) = -397.09206506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 46234
total energy-change (2. order) : 0.7832236E-02 (-0.7352506E-04)
number of electron 666.0000010 magnetization 6.9911009
augmentation part 199.3326993 magnetization 3.1589290
Broyden mixing:
rms(total) = 0.56241E+00 rms(broyden)= 0.56240E+00
rms(prec ) = 0.56851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
10.4022 4.5361 2.2614 1.6551 1.3698 1.3698 1.0315 1.0315 1.0040 1.0040
0.7689 0.7689 0.7910 0.7910 0.8314 0.0615 0.6565 0.6565 0.6696 0.5977
0.4665 0.4665 0.4299 0.4299 0.0734 0.3989 0.3989 0.1133 0.3236 0.2292
0.2292 0.3107 0.2970 0.1958 0.1696 0.1868 0.1784 0.1732 0.2761 0.2324
0.2513 0.2513 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397152.45080173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.08423954
PAW double counting = 59697.49876801 -58073.38665730
entropy T*S EENTRO = 0.00154950
eigenvalues EBANDS = -2530.94623098
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08375816 eV
energy without entropy = -397.08530766 energy(sigma->0) = -397.08427466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 46240
total energy-change (2. order) :-0.2673842E-01 (-0.1279095E-03)
number of electron 666.0000010 magnetization 7.0002204
augmentation part 199.3691078 magnetization 3.2640915
Broyden mixing:
rms(total) = 0.46725E+00 rms(broyden)= 0.46717E+00
rms(prec ) = 0.46974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
10.3939 4.3168 2.2472 1.6794 1.5050 1.5050 1.0131 1.0131 0.9603 0.9217
0.9217 0.2685 0.2685 0.7966 0.7966 0.6296 0.6296 0.7340 0.7340 0.4935
0.4935 0.5960 0.5960 0.4542 0.4542 0.4201 0.3343 0.3343 0.1356 0.1753
0.1753 0.1774 0.1774 0.1731 0.2014 0.2014 0.1896 0.3089 0.2922 0.2889
0.2510 0.2510 0.2455 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397148.77346697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.07054837
PAW double counting = 59697.14138379 -58073.02800083
entropy T*S EENTRO = 0.00253347
eigenvalues EBANDS = -2534.63886922
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.11049659 eV
energy without entropy = -397.11303006 energy(sigma->0) = -397.11134108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62376
total energy-change (2. order) :-0.7156584E-01 (-0.6552340E-03)
number of electron 666.0000010 magnetization 7.1416486
augmentation part 199.3966943 magnetization 3.4814994
Broyden mixing:
rms(total) = 0.38808E+00 rms(broyden)= 0.38802E+00
rms(prec ) = 0.38900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
5.5530 3.4740 1.9628 1.5922 1.5922 0.4614 0.4614 1.1817 0.7553 0.7553
0.9577 0.9577 0.6743 0.6743 0.7454 0.7454 0.6036 0.6036 0.5500 0.5150
0.5150 0.3374 0.3374 0.1073 0.3396 0.3254 0.3254 0.1788 0.1788 0.1689
0.1710 0.1722 0.1980 0.3023 0.2915 0.2709 0.2420 0.2420 0.2483 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397141.17973216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.03665207
PAW double counting = 59696.47890572 -58072.36309029
entropy T*S EENTRO = 0.00371064
eigenvalues EBANDS = -2542.27388321
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18206243 eV
energy without entropy = -397.18577307 energy(sigma->0) = -397.18329931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 86124
total energy-change (2. order) :-0.3436542E+00 (-0.4403788E-01)
number of electron 666.0000010 magnetization 6.9959066
augmentation part 199.2936043 magnetization 3.0732777
Broyden mixing:
rms(total) = 0.67537E+00 rms(broyden)= 0.67293E+00
rms(prec ) = 0.69485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7565
5.6988 3.4675 1.9543 1.0930 1.5695 1.5695 1.1815 1.0604 1.0604 0.6463
0.6463 0.1736 0.7645 0.7645 0.6671 0.6671 0.6420 0.6420 0.6235 0.5001
0.5001 0.4934 0.3249 0.3249 0.1185 0.1273 0.3432 0.3189 0.3189 0.1721
0.1733 0.1779 0.1779 0.1981 0.3076 0.2918 0.2768 0.2310 0.2449 0.2498
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397093.00101309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.00056724
PAW double counting = 59693.45634412 -58069.33170912
entropy T*S EENTRO = 0.00370126
eigenvalues EBANDS = -2590.76898181
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.52571659 eV
energy without entropy = -397.52941785 energy(sigma->0) = -397.52695035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 79127
total energy-change (2. order) : 0.1037840E+00 (-0.2028127E-02)
number of electron 666.0000010 magnetization 7.0433940
augmentation part 199.4151660 magnetization 3.4354368
Broyden mixing:
rms(total) = 0.49557E+00 rms(broyden)= 0.49520E+00
rms(prec ) = 0.50407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
5.5436 3.4827 2.1828 1.9403 1.4269 1.4269 0.8096 0.8096 1.1811 1.0580
1.0580 0.0820 0.8332 0.8332 0.7453 0.7453 0.6259 0.6259 0.6548 0.5736
0.5736 0.4434 0.1189 0.1189 0.3234 0.3234 0.3817 0.1727 0.1727 0.1723
0.1818 0.1955 0.3393 0.3098 0.3098 0.2909 0.2909 0.2318 0.2508 0.2508
0.2587 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397082.47022268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.95591193
PAW double counting = 59690.64748672 -58066.52434934
entropy T*S EENTRO = 0.00517958
eigenvalues EBANDS = -2601.15131361
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.42193259 eV
energy without entropy = -397.42711217 energy(sigma->0) = -397.42365911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 71062
total energy-change (2. order) :-0.5987854E-01 (-0.1103986E-02)
number of electron 666.0000010 magnetization 7.0189965
augmentation part 199.5037890 magnetization 3.6862088
Broyden mixing:
rms(total) = 0.20788E+00 rms(broyden)= 0.20585E+00
rms(prec ) = 0.21865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
5.7498 3.5965 2.5839 1.9822 1.5962 1.5962 1.1470 1.0504 1.0504 0.7387
0.7387 0.8709 0.8709 0.7424 0.7260 0.7260 0.0749 0.6362 0.6362 0.5815
0.5130 0.5130 0.4311 0.0930 0.0930 0.3750 0.3750 0.3699 0.3278 0.3278
0.1534 0.1914 0.1717 0.1738 0.1809 0.3029 0.3029 0.2309 0.2635 0.2439
0.2439 0.2484 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397075.22613560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.89677761
PAW double counting = 59688.35390016 -58064.23139640
entropy T*S EENTRO = 0.00082716
eigenvalues EBANDS = -2608.39115886
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.48181113 eV
energy without entropy = -397.48263829 energy(sigma->0) = -397.48208685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58688
total energy-change (2. order) :-0.4259770E-01 (-0.1958074E-03)
number of electron 666.0000010 magnetization 6.9703509
augmentation part 199.4458772 magnetization 3.4881567
Broyden mixing:
rms(total) = 0.29061E+00 rms(broyden)= 0.29046E+00
rms(prec ) = 0.29411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
5.8358 3.3167 3.5107 1.8962 1.7856 1.7856 1.4874 0.9512 0.9512 1.0078
1.0078 0.7003 0.7003 0.1103 0.7330 0.7330 0.6300 0.6127 0.6127 0.5695
0.5695 0.5447 0.5447 0.0915 0.4304 0.3843 0.3843 0.1219 0.2500 0.2500
0.3501 0.3252 0.3123 0.3038 0.1672 0.1902 0.1709 0.1741 0.1810 0.2338
0.2530 0.2530 0.2481 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397076.11017063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.85916840
PAW double counting = 59687.30882954 -58063.18777015
entropy T*S EENTRO = 0.00305425
eigenvalues EBANDS = -2607.51289504
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.52440883 eV
energy without entropy = -397.52746308 energy(sigma->0) = -397.52542691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 69939
total energy-change (2. order) :-0.4120296E-01 (-0.9267679E-03)
number of electron 666.0000010 magnetization 7.1455010
augmentation part 199.4219308 magnetization 3.6407150
Broyden mixing:
rms(total) = 0.25415E+00 rms(broyden)= 0.25409E+00
rms(prec ) = 0.25632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
4.2272 2.9685 1.6784 2.1225 1.7609 0.4763 1.2166 1.2166 1.0676 1.0676
0.6156 0.6156 0.8209 0.7196 0.7196 0.7248 0.7248 0.5640 0.5640 0.5538
0.5538 0.1768 0.1768 0.1175 0.4222 0.3772 0.3772 0.1563 0.1719 0.1735
0.1955 0.3268 0.3149 0.2518 0.2518 0.2945 0.2633 0.2444 0.2444 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397073.76414641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.79592732
PAW double counting = 59682.54957151 -58058.43408277
entropy T*S EENTRO = 0.00439956
eigenvalues EBANDS = -2609.83265580
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.56561179 eV
energy without entropy = -397.57001134 energy(sigma->0) = -397.56707830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 86283
total energy-change (2. order) :-0.3982798E+00 (-0.3080553E-01)
number of electron 666.0000010 magnetization 7.1558568
augmentation part 199.6995070 magnetization 4.5155816
Broyden mixing:
rms(total) = 0.90283E+00 rms(broyden)= 0.90022E+00
rms(prec ) = 0.97119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
4.2585 2.8507 1.5460 2.1306 1.7565 1.1910 1.1910 0.5123 1.0722 1.0722
0.5683 0.5683 0.8114 0.6982 0.6982 0.7251 0.6421 0.6421 0.5900 0.5900
0.5176 0.1593 0.1593 0.3968 0.3968 0.3646 0.3646 0.1060 0.1151 0.3142
0.3049 0.3049 0.2827 0.2145 0.2640 0.2338 0.2520 0.2475 0.1736 0.1736
0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397029.80516591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.75309528
PAW double counting = 59670.58312492 -58046.44498031
entropy T*S EENTRO = -0.00071947
eigenvalues EBANDS = -2654.16462090
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.96389159 eV
energy without entropy = -397.96317213 energy(sigma->0) = -397.96365177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 76376
total energy-change (2. order) : 0.2416304E+00 (-0.1087244E-02)
number of electron 666.0000010 magnetization 7.1415323
augmentation part 199.6961943 magnetization 4.4839471
Broyden mixing:
rms(total) = 0.82190E+00 rms(broyden)= 0.82177E+00
rms(prec ) = 0.88470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
4.4252 2.4153 2.4153 1.0257 1.0257 1.5375 1.4061 1.4061 1.0935 1.0935
0.1447 0.8394 0.8017 0.4223 0.4223 0.7328 0.6549 0.6549 0.6112 0.6112
0.5943 0.5760 0.0066 0.4153 0.4153 0.1032 0.4069 0.1310 0.3790 0.1825
0.1734 0.1728 0.2093 0.2093 0.3295 0.3077 0.3077 0.2865 0.2609 0.2563
0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397034.68671644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.82475124
PAW double counting = 59669.98428153 -58045.85003687
entropy T*S EENTRO = -0.00075440
eigenvalues EBANDS = -2649.10916102
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.72226115 eV
energy without entropy = -397.72150675 energy(sigma->0) = -397.72200969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49855
total energy-change (2. order) : 0.3212128E-01 (-0.4218840E-04)
number of electron 666.0000010 magnetization 7.0548697
augmentation part 199.6953536 magnetization 4.3981998
Broyden mixing:
rms(total) = 0.81243E+00 rms(broyden)= 0.81243E+00
rms(prec ) = 0.87434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
4.7315 3.1801 1.8592 1.6224 1.6224 1.6400 0.9276 0.9276 1.0982 1.0982
0.2926 0.2926 0.8416 0.8416 0.6948 0.6948 0.7362 0.6590 0.6590 0.5928
0.5928 0.3122 0.3122 0.4574 0.4574 0.4079 0.1147 0.1147 0.3724 0.3482
0.1708 0.1729 0.1729 0.2070 0.2070 0.1882 0.3068 0.3017 0.2854 0.2563
0.2563 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397035.27959747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.83197259
PAW double counting = 59669.76051088 -58045.62573025
entropy T*S EENTRO = -0.00071151
eigenvalues EBANDS = -2648.49195891
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.69013988 eV
energy without entropy = -397.68942837 energy(sigma->0) = -397.68990271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 75863
total energy-change (2. order) :-0.1499961E+00 (-0.1877019E-02)
number of electron 666.0000010 magnetization 7.0757664
augmentation part 199.7084421 magnetization 4.3998699
Broyden mixing:
rms(total) = 0.96881E+00 rms(broyden)= 0.96824E+00
rms(prec ) = 0.10540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
4.7227 2.5754 2.5754 1.7567 1.7567 1.0943 1.0943 1.3046 1.0702 1.0702
1.0121 0.1372 0.3230 0.3230 0.8101 0.7808 0.7808 0.6852 0.6852 0.6356
0.6020 0.6020 0.4875 0.4875 0.0426 0.3999 0.3999 0.1122 0.3621 0.1604
0.1869 0.1869 0.1728 0.1728 0.1888 0.2073 0.3099 0.3099 0.3109 0.2936
0.2623 0.2457 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397022.83381156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.78956113
PAW double counting = 59664.07551244 -58039.92265054
entropy T*S EENTRO = -0.00028708
eigenvalues EBANDS = -2661.06383513
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.84013593 eV
energy without entropy = -397.83984885 energy(sigma->0) = -397.84004023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 65437
total energy-change (2. order) : 0.9935716E-01 (-0.7807652E-03)
number of electron 666.0000010 magnetization 6.9817815
augmentation part 199.6835611 magnetization 4.3327105
Broyden mixing:
rms(total) = 0.84934E+00 rms(broyden)= 0.84920E+00
rms(prec ) = 0.91685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
4.3706 2.0148 2.0148 1.9607 1.2606 1.2606 1.0883 1.0883 1.0395 0.7433
0.7433 0.8455 0.8455 0.1313 0.3012 0.3012 0.7804 0.6194 0.6194 0.6156
0.4705 0.4705 0.4669 0.0876 0.4109 0.1166 0.1820 0.1820 0.3557 0.2212
0.2212 0.1721 0.1735 0.3110 0.2950 0.2753 0.2753 0.2446 0.2446 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397030.03285676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.75694081
PAW double counting = 59664.27635239 -58040.12427133
entropy T*S EENTRO = -0.00065084
eigenvalues EBANDS = -2653.73166783
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.74077877 eV
energy without entropy = -397.74012792 energy(sigma->0) = -397.74056182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 77749
total energy-change (2. order) :-0.9167226E-01 (-0.2353049E-02)
number of electron 666.0000010 magnetization 7.1481632
augmentation part 199.6691065 magnetization 4.4860260
Broyden mixing:
rms(total) = 0.76380E+00 rms(broyden)= 0.76354E+00
rms(prec ) = 0.82413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
3.7207 1.7576 1.7576 1.9779 1.6993 1.6993 0.6875 0.6875 1.1817 0.1372
0.7895 0.7895 0.8567 0.8567 0.8558 0.4971 0.4971 0.7652 0.6168 0.0360
0.5368 0.5368 0.4534 0.4534 0.4706 0.1167 0.4064 0.1557 0.1557 0.3555
0.1721 0.1735 0.3119 0.2977 0.2977 0.2229 0.2538 0.2538 0.2724 0.2429
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397029.82361369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.62056191
PAW double counting = 59662.58918134 -58038.42355644
entropy T*S EENTRO = -0.00050622
eigenvalues EBANDS = -2653.90989272
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.83245102 eV
energy without entropy = -397.83194480 energy(sigma->0) = -397.83228228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 75294
total energy-change (2. order) :-0.1104070E+00 (-0.1964028E-02)
number of electron 666.0000010 magnetization 7.1198254
augmentation part 199.6995837 magnetization 4.4898137
Broyden mixing:
rms(total) = 0.86170E+00 rms(broyden)= 0.86156E+00
rms(prec ) = 0.93340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
4.4499 1.9631 1.9631 1.9621 1.5988 1.5988 0.7533 0.7533 1.1745 0.9234
0.7733 0.7733 0.8363 0.8363 0.1276 0.7187 0.4331 0.4331 0.6250 0.0032
0.5407 0.5407 0.4241 0.4241 0.4472 0.1146 0.1479 0.1479 0.3996 0.1713
0.1735 0.3045 0.3045 0.3390 0.2601 0.2601 0.3115 0.2963 0.2532 0.2532
0.2479 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397016.73366353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.73370547
PAW double counting = 59665.32095677 -58041.15863949
entropy T*S EENTRO = -0.00083321
eigenvalues EBANDS = -2667.21975886
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.94285805 eV
energy without entropy = -397.94202483 energy(sigma->0) = -397.94258031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57646
total energy-change (2. order) : 0.1545562E-01 (-0.2397518E-03)
number of electron 666.0000010 magnetization 7.0905914
augmentation part 199.6963683 magnetization 4.4497248
Broyden mixing:
rms(total) = 0.83499E+00 rms(broyden)= 0.83498E+00
rms(prec ) = 0.90434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
5.6816 1.8336 1.8336 1.9125 1.6825 1.6825 1.1757 1.1757 1.1661 0.8968
0.8714 0.8714 0.7506 0.7506 0.1656 0.1656 0.6490 0.6490 0.4892 0.4892
0.5428 0.5428 0.0188 0.5138 0.4224 0.4224 0.1103 0.3706 0.1525 0.1525
0.2309 0.2309 0.3454 0.1737 0.1726 0.2775 0.2775 0.3101 0.2963 0.2448
0.2448 0.2532 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397020.74315393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.71133025
PAW double counting = 59666.23416282 -58042.07304908
entropy T*S EENTRO = -0.00085328
eigenvalues EBANDS = -2663.17121401
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.92740242 eV
energy without entropy = -397.92654915 energy(sigma->0) = -397.92711800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47255
total energy-change (2. order) :-0.1069630E-01 (-0.7381660E-04)
number of electron 666.0000010 magnetization 7.0975612
augmentation part 199.6959621 magnetization 4.4581002
Broyden mixing:
rms(total) = 0.83617E+00 rms(broyden)= 0.83617E+00
rms(prec ) = 0.90560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
5.7670 1.8531 1.8531 1.9036 1.7107 1.7107 1.2240 1.2240 1.1534 0.8942
0.8942 0.8840 0.7285 0.7285 0.1099 0.3284 0.3284 0.6917 0.6917 0.1301
0.1301 0.5250 0.5250 0.5632 0.5632 0.5405 0.0931 0.4197 0.4197 0.1252
0.3819 0.3537 0.1653 0.1725 0.1737 0.2081 0.3123 0.2954 0.2823 0.2540
0.2540 0.2641 0.2528 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397022.13683919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.70210043
PAW double counting = 59666.93663411 -58042.77907928
entropy T*S EENTRO = -0.00088287
eigenvalues EBANDS = -2661.77540672
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.93809872 eV
energy without entropy = -397.93721585 energy(sigma->0) = -397.93780443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55945
total energy-change (2. order) : 0.2636955E-01 (-0.1666942E-03)
number of electron 666.0000010 magnetization 7.1696564
augmentation part 199.7010900 magnetization 4.5350925
Broyden mixing:
rms(total) = 0.81677E+00 rms(broyden)= 0.81676E+00
rms(prec ) = 0.88450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
4.0101 2.0113 2.0113 1.7593 1.7593 1.2446 1.2446 0.9101 0.9101 0.9524
0.9524 0.1410 0.6096 0.6096 0.7187 0.6613 0.6613 0.1869 0.1869 0.5655
0.0924 0.0924 0.4901 0.4901 0.1246 0.3343 0.3343 0.3799 0.3563 0.3486
0.1709 0.1778 0.1999 0.3058 0.2588 0.2588 0.2322 0.2686 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397019.12774010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.70004332
PAW double counting = 59665.94782595 -58041.78366284
entropy T*S EENTRO = -0.00089857
eigenvalues EBANDS = -2664.76267174
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.91172917 eV
energy without entropy = -397.91083060 energy(sigma->0) = -397.91142965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 70246
total energy-change (2. order) : 0.5689327E-01 (-0.1118406E-02)
number of electron 666.0000010 magnetization 7.1737895
augmentation part 199.7047006 magnetization 4.5608281
Broyden mixing:
rms(total) = 0.83624E+00 rms(broyden)= 0.83623E+00
rms(prec ) = 0.90365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
4.1745 1.8785 1.8785 1.7940 1.7940 1.1641 1.1641 1.0804 1.0804 0.7761
0.7761 0.3332 0.3332 0.2595 0.7601 0.6924 0.6924 0.5299 0.5299 0.0255
0.5282 0.5282 0.5033 0.1319 0.1319 0.1210 0.4006 0.3894 0.1670 0.1736
0.3079 0.3079 0.3363 0.3132 0.2921 0.2212 0.2575 0.2575 0.2470 0.2470
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397015.10737684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.77598053
PAW double counting = 59662.93897010 -58038.75550827
entropy T*S EENTRO = -0.00096288
eigenvalues EBANDS = -2668.82131334
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.85483590 eV
energy without entropy = -397.85387302 energy(sigma->0) = -397.85451494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60298
total energy-change (2. order) : 0.2954697E-01 (-0.2661739E-03)
number of electron 666.0000010 magnetization 7.1701820
augmentation part 199.7037614 magnetization 4.5637525
Broyden mixing:
rms(total) = 0.83670E+00 rms(broyden)= 0.83669E+00
rms(prec ) = 0.90235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
4.1201 2.2713 2.2713 1.2569 1.7427 1.7427 1.2079 1.2079 1.0525 1.0525
0.8478 0.8478 0.1878 0.1878 0.7556 0.7003 0.7003 0.0006 0.5614 0.5273
0.5273 0.4479 0.4479 0.1526 0.1526 0.3945 0.3945 0.1227 0.3426 0.3426
0.2905 0.2905 0.1703 0.1741 0.1741 0.3037 0.3037 0.2246 0.2632 0.2497
0.2497 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397014.16484251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.76540477
PAW double counting = 59661.06868915 -58036.88082402
entropy T*S EENTRO = -0.00098078
eigenvalues EBANDS = -2669.72811034
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.82528893 eV
energy without entropy = -397.82430815 energy(sigma->0) = -397.82496200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 40818
total energy-change (2. order) : 0.5970448E-02 (-0.3058839E-04)
number of electron 666.0000010 magnetization 7.1659254
augmentation part 199.7055820 magnetization 4.5646140
Broyden mixing:
rms(total) = 0.83651E+00 rms(broyden)= 0.83650E+00
rms(prec ) = 0.90150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
4.1494 2.5769 2.5769 1.6827 1.6827 0.7746 0.7746 1.3675 1.1458 1.0414
1.0414 0.9204 0.9204 0.1293 0.7509 0.7015 0.7015 0.5611 0.5057 0.5057
0.5229 0.5229 0.0099 0.4393 0.1927 0.1927 0.2955 0.2955 0.3815 0.1188
0.1462 0.1462 0.3254 0.3254 0.1805 0.1727 0.3052 0.2802 0.2283 0.2508
0.2508 0.2554 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397013.77532767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.76389588
PAW double counting = 59660.95579307 -58036.76637604
entropy T*S EENTRO = -0.00100809
eigenvalues EBANDS = -2670.11167043
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81931848 eV
energy without entropy = -397.81831039 energy(sigma->0) = -397.81898245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 33560
total energy-change (2. order) : 0.4273363E-02 (-0.4755819E-05)
number of electron 666.0000010 magnetization 7.1158694
augmentation part 199.7060402 magnetization 4.5172593
Broyden mixing:
rms(total) = 0.83694E+00 rms(broyden)= 0.83694E+00
rms(prec ) = 0.90167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
4.1471 3.0927 3.0927 1.0422 1.0422 1.7057 1.6055 1.6055 1.1190 1.1190
1.1265 0.9885 0.9885 0.7496 0.6924 0.6924 0.0960 0.5362 0.5362 0.5134
0.5134 0.0482 0.0482 0.3076 0.3076 0.4175 0.4175 0.4211 0.3807 0.1271
0.2599 0.2599 0.1617 0.1729 0.1790 0.2011 0.3156 0.3060 0.3034 0.2522
0.2522 0.2445 0.2565 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397013.74365081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.76243288
PAW double counting = 59660.94264376 -58036.75279237
entropy T*S EENTRO = -0.00102289
eigenvalues EBANDS = -2670.13803048
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81504512 eV
energy without entropy = -397.81402222 energy(sigma->0) = -397.81470415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59874
total energy-change (2. order) : 0.7658818E-01 (-0.5001299E-03)
number of electron 666.0000010 magnetization 7.1263574
augmentation part 199.7040346 magnetization 4.5567429
Broyden mixing:
rms(total) = 0.85227E+00 rms(broyden)= 0.85227E+00
rms(prec ) = 0.91460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
3.0475 2.8501 2.8501 2.1873 1.5100 1.5100 0.8664 0.8664 1.0141 1.0141
1.0557 0.9506 0.8176 0.1397 0.7077 0.6332 0.6332 0.4968 0.4968 0.0339
0.3921 0.3921 0.0748 0.4451 0.2666 0.2666 0.1498 0.1498 0.3791 0.1738
0.1822 0.3524 0.3078 0.3078 0.3120 0.2244 0.2244 0.2792 0.2578 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397015.07827530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.75648464
PAW double counting = 59660.32319532 -58036.13272679
entropy T*S EENTRO = -0.00120012
eigenvalues EBANDS = -2668.72130949
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.73845693 eV
energy without entropy = -397.73725682 energy(sigma->0) = -397.73805690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 71591
total energy-change (2. order) : 0.6988177E-01 (-0.2270107E-02)
number of electron 666.0000010 magnetization 7.1263006
augmentation part 199.8347233 magnetization 4.2336617
Broyden mixing:
rms(total) = 0.10029E+01 rms(broyden)= 0.10022E+01
rms(prec ) = 0.11086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
2.3950 2.6654 2.6654 2.9200 2.1295 1.7341 1.7341 1.0914 1.0914 1.0364
1.0364 0.3549 0.1586 0.7169 0.7169 0.5180 0.5180 0.6218 0.0009 0.5374
0.5374 0.1023 0.1023 0.4469 0.3773 0.3773 0.1256 0.3691 0.3691 0.1554
0.1728 0.1835 0.3199 0.3132 0.3038 0.2164 0.2270 0.2701 0.2659 0.2470
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397008.82202077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.80749364
PAW double counting = 59660.22732597 -58036.03262756
entropy T*S EENTRO = -0.00781642
eigenvalues EBANDS = -2674.95630484
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.66857516 eV
energy without entropy = -397.66075875 energy(sigma->0) = -397.66596969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54609
total energy-change (2. order) :-0.3136581E-02 (-0.1784276E-03)
number of electron 666.0000010 magnetization 7.1101913
augmentation part 199.8434717 magnetization 4.1881502
Broyden mixing:
rms(total) = 0.10161E+01 rms(broyden)= 0.10160E+01
rms(prec ) = 0.11256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.0473 2.9585 2.5732 2.5732 2.0388 1.7525 1.7525 1.1482 1.1482 0.4193
1.0290 1.0290 0.2385 0.7120 0.7120 0.5203 0.5203 0.6266 0.0014 0.5291
0.5291 0.0420 0.4440 0.3751 0.3751 0.1247 0.1247 0.3712 0.3712 0.1287
0.1561 0.1737 0.1737 0.2991 0.2991 0.3073 0.3073 0.2160 0.2606 0.2363
0.2453 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397008.76519640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.80131021
PAW double counting = 59660.21397602 -58036.01775162
entropy T*S EENTRO = -0.00794902
eigenvalues EBANDS = -2675.01147573
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.67171174 eV
energy without entropy = -397.66376273 energy(sigma->0) = -397.66906207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58222
total energy-change (2. order) : 0.7082736E-01 (-0.1971909E-03)
number of electron 666.0000010 magnetization 7.0681118
augmentation part 199.7160666 magnetization 4.5563434
Broyden mixing:
rms(total) = 0.89020E+00 rms(broyden)= 0.88945E+00
rms(prec ) = 0.94661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.4016 2.7143 2.7143 2.9278 2.4647 1.7573 1.7573 1.0836 1.0836 0.4255
1.0045 1.0045 0.8341 0.8341 0.6694 0.6694 0.5190 0.5190 0.1109 0.6266
0.0014 0.4145 0.4145 0.1011 0.1011 0.4296 0.1184 0.3582 0.3582 0.3229
0.3229 0.1453 0.1713 0.1767 0.1767 0.3144 0.3101 0.2193 0.2813 0.2321
0.2623 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397013.97648698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.77849577
PAW double counting = 59661.31429317 -58037.12039894
entropy T*S EENTRO = 0.00182716
eigenvalues EBANDS = -2669.71398937
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.60088439 eV
energy without entropy = -397.60271155 energy(sigma->0) = -397.60149344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 71647
total energy-change (2. order) : 0.9286349E-02 (-0.1123407E-02)
number of electron 666.0000010 magnetization 7.0892557
augmentation part 199.4378922 magnetization 3.7836593
Broyden mixing:
rms(total) = 0.18392E+00 rms(broyden)= 0.16746E+00
rms(prec ) = 0.17525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
3.5147 2.4443 2.4443 2.5802 1.8307 1.8307 0.8842 0.8842 1.1774 1.1774
0.9114 0.9114 0.8986 0.8986 0.7117 0.7117 0.0977 0.4703 0.4703 0.6252
0.0013 0.3806 0.3806 0.0524 0.1569 0.1569 0.4244 0.1182 0.3438 0.3438
0.3717 0.3560 0.1533 0.1710 0.1762 0.1762 0.3153 0.3078 0.2148 0.2826
0.2690 0.2317 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397024.74565128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.71719276
PAW double counting = 59663.67723493 -58039.50077213
entropy T*S EENTRO = 0.00429597
eigenvalues EBANDS = -2658.85927308
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59159804 eV
energy without entropy = -397.59589400 energy(sigma->0) = -397.59303003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 72832
total energy-change (2. order) :-0.1242743E+00 (-0.1598931E-02)
number of electron 666.0000010 magnetization 7.1158869
augmentation part 199.7262464 magnetization 4.4927573
Broyden mixing:
rms(total) = 0.85710E+00 rms(broyden)= 0.85509E+00
rms(prec ) = 0.91926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
3.3142 2.2490 2.2490 1.8015 1.8015 1.6295 1.6295 0.4790 0.4790 1.0229
1.0229 0.7833 0.7833 0.8185 0.8185 0.0949 0.6504 0.5849 0.5849 0.0014
0.0560 0.3660 0.3660 0.1083 0.1375 0.1375 0.3931 0.3931 0.3425 0.3425
0.1743 0.1743 0.2257 0.2257 0.2987 0.2987 0.2656 0.2408 0.2532 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397013.20075161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.65690019
PAW double counting = 59660.51183266 -58036.33316169
entropy T*S EENTRO = -0.00152484
eigenvalues EBANDS = -2670.46454184
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.71587232 eV
energy without entropy = -397.71434749 energy(sigma->0) = -397.71536404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 73789
total energy-change (2. order) :-0.7038241E-01 (-0.8325041E-03)
number of electron 666.0000010 magnetization 7.0625065
augmentation part 199.9190742 magnetization 3.8839414
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
3.1173 3.1173 2.4314 1.8124 1.8124 1.3987 1.3987 1.1156 1.1156 0.5042
0.5042 0.9138 0.8385 0.8385 0.6014 0.6014 0.5068 0.5068 0.0566 0.5422
0.5422 0.0017 0.0457 0.0748 0.4000 0.4000 0.1113 0.3457 0.3457 0.2167
0.2167 0.1604 0.1751 0.1815 0.3043 0.2224 0.2687 0.2687 0.2625 0.2516
0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397006.74024723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.72535100
PAW double counting = 59660.99823241 -58036.82380991
entropy T*S EENTRO = -0.00564577
eigenvalues EBANDS = -2677.05551005
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.78625474 eV
energy without entropy = -397.78060897 energy(sigma->0) = -397.78437282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 70645
total energy-change (2. order) :-0.2879802E+00 (-0.1124420E-02)
number of electron 666.0000010 magnetization 7.0473501
augmentation part 199.9684668 magnetization 3.8033391
Broyden mixing:
rms(total) = 0.13309E+01 rms(broyden)= 0.13307E+01
rms(prec ) = 0.14820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.9549 2.9549 2.7402 2.0299 2.0299 1.2115 1.2115 1.1294 1.1294 1.0047
1.0047 0.9712 0.3829 0.3829 0.7934 0.7934 0.1248 0.0891 0.5411 0.5411
0.4552 0.4552 0.0016 0.4264 0.4264 0.0629 0.1617 0.1617 0.1101 0.3430
0.3430 0.3237 0.1691 0.1691 0.1903 0.2135 0.2745 0.2745 0.2328 0.2625
0.2522 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -396997.09750459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.78093863
PAW double counting = 59659.21213675 -58035.03237213
entropy T*S EENTRO = -0.00555795
eigenvalues EBANDS = -2687.04725041
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.07423490 eV
energy without entropy = -398.06867695 energy(sigma->0) = -398.07238225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68841
total energy-change (2. order) : 0.3526409E+00 (-0.8164147E-03)
number of electron 666.0000010 magnetization 7.0199664
augmentation part 199.9545091 magnetization 3.7645289
Broyden mixing:
rms(total) = 0.12649E+01 rms(broyden)= 0.12649E+01
rms(prec ) = 0.14100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
3.3651 3.3651 2.7406 2.1029 2.1029 1.4137 1.2302 1.2302 1.0618 1.0618
1.0737 1.0737 0.7744 0.7744 0.4007 0.4007 0.1484 0.1484 0.5669 0.5669
0.4259 0.4259 0.0025 0.0443 0.0443 0.4263 0.4263 0.1143 0.3469 0.3469
0.2345 0.2345 0.3217 0.1590 0.1618 0.1791 0.2779 0.2716 0.2716 0.2567
0.2526 0.2276 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397007.81278741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.75415334
PAW double counting = 59661.56567798 -58037.39019325
entropy T*S EENTRO = -0.00314024
eigenvalues EBANDS = -2675.95067923
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.72159401 eV
energy without entropy = -397.71845377 energy(sigma->0) = -397.72054726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 64957
total energy-change (2. order) : 0.1610722E+00 (-0.4251046E-03)
number of electron 666.0000010 magnetization 6.9772234
augmentation part 199.6708767 magnetization 4.4028164
Broyden mixing:
rms(total) = 0.79874E+00 rms(broyden)= 0.79563E+00
rms(prec ) = 0.84506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.9624 2.9624 3.0255 2.5693 2.5693 1.4671 1.4671 1.2004 1.2004 1.1473
1.0124 1.0124 0.7868 0.7868 0.3859 0.3859 0.1524 0.1524 0.6655 0.4516
0.4516 0.0017 0.4570 0.4570 0.0628 0.3950 0.3950 0.1042 0.1042 0.1053
0.3476 0.3476 0.2691 0.2691 0.1636 0.1781 0.2780 0.2780 0.2825 0.2188
0.2455 0.2455 0.2597 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397015.69880127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.73385604
PAW double counting = 59663.86007272 -58039.69088271
entropy T*S EENTRO = -0.00082580
eigenvalues EBANDS = -2667.87931561
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.56052182 eV
energy without entropy = -397.55969602 energy(sigma->0) = -397.56024655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 78777
total energy-change (2. order) :-0.1207538E+00 (-0.4158887E-02)
number of electron 666.0000010 magnetization 6.9735368
augmentation part 199.4025374 magnetization 3.6499534
Broyden mixing:
rms(total) = 0.21404E+00 rms(broyden)= 0.20304E+00
rms(prec ) = 0.21310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.9004 2.9004 2.3451 2.3451 1.9115 1.9115 1.0582 1.0582 0.8513 0.8513
0.8887 0.7637 0.7637 0.2134 0.2134 0.3801 0.3801 0.0017 0.4840 0.4840
0.4763 0.4763 0.3814 0.3814 0.0502 0.0663 0.3639 0.1189 0.1261 0.1631
0.1758 0.2426 0.2426 0.2156 0.2420 0.2420 0.2798 0.2648 0.3181 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397036.57682640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.61924906
PAW double counting = 59666.91266115 -58042.76118088
entropy T*S EENTRO = 0.00263759
eigenvalues EBANDS = -2646.99319094
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.68127563 eV
energy without entropy = -397.68391322 energy(sigma->0) = -397.68215482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68953
total energy-change (2. order) :-0.4388204E-01 (-0.4742127E-03)
number of electron 666.0000010 magnetization 6.9425791
augmentation part 199.3977533 magnetization 3.6217529
Broyden mixing:
rms(total) = 0.19010E+00 rms(broyden)= 0.18950E+00
rms(prec ) = 0.19718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
3.1498 3.1498 2.4161 2.4161 1.6195 1.6195 1.1260 1.1260 0.6024 0.8647
0.8647 0.8190 0.3267 0.3267 0.6027 0.6027 0.1329 0.4108 0.4108 0.5300
0.5300 0.4810 0.4810 0.0017 0.0245 0.1029 0.1029 0.3901 0.1186 0.1615
0.1756 0.2483 0.2483 0.3041 0.3041 0.2934 0.2102 0.2278 0.2426 0.2511
0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397033.30108981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.57720217
PAW double counting = 59666.82104994 -58042.67439593
entropy T*S EENTRO = 0.00399974
eigenvalues EBANDS = -2650.26729857
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.72515767 eV
energy without entropy = -397.72915740 energy(sigma->0) = -397.72649091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60753
total energy-change (2. order) : 0.3985776E-02 (-0.9557605E-04)
number of electron 666.0000010 magnetization 6.9290885
augmentation part 199.3825038 magnetization 3.6067066
Broyden mixing:
rms(total) = 0.18646E+00 rms(broyden)= 0.18642E+00
rms(prec ) = 0.19376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
3.2949 3.2949 2.4256 2.8260 2.5785 1.5125 1.5125 0.9853 0.9853 0.9391
0.9391 0.8377 0.6313 0.6313 0.6079 0.6079 0.4037 0.4037 0.1665 0.1665
0.0777 0.0777 0.4901 0.4901 0.0017 0.3989 0.3508 0.1310 0.1310 0.1161
0.2028 0.2028 0.1592 0.1748 0.1891 0.3015 0.2909 0.2238 0.2612 0.2612
0.2457 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397035.24351684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.56992235
PAW double counting = 59666.91790997 -58042.77626726
entropy T*S EENTRO = 0.00419772
eigenvalues EBANDS = -2648.30879264
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.72117189 eV
energy without entropy = -397.72536962 energy(sigma->0) = -397.72257113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 43442
total energy-change (2. order) : 0.5961464E-04 (-0.1862642E-04)
number of electron 666.0000010 magnetization 6.9385673
augmentation part 199.3764047 magnetization 3.6167790
Broyden mixing:
rms(total) = 0.18761E+00 rms(broyden)= 0.18761E+00
rms(prec ) = 0.19518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7716
4.6108 3.3741 3.3741 2.6109 2.6109 1.4420 1.4420 1.0261 1.0261 1.0369
0.8712 0.8712 0.6470 0.6470 0.6358 0.6358 0.1252 0.1252 0.4878 0.4878
0.2269 0.2269 0.0017 0.1088 0.1088 0.2707 0.2707 0.3982 0.3454 0.1211
0.1454 0.1454 0.2927 0.2927 0.3061 0.3032 0.2820 0.2463 0.2463 0.2296
0.1537 0.1908 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397036.24595214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.56609781
PAW double counting = 59666.82164967 -58042.68124532
entropy T*S EENTRO = 0.00396196
eigenvalues EBANDS = -2647.30099905
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.72111228 eV
energy without entropy = -397.72507424 energy(sigma->0) = -397.72243293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41874
total energy-change (2. order) : 0.4507306E-02 (-0.4319991E-04)
number of electron 666.0000010 magnetization 6.9390274
augmentation part 199.3806004 magnetization 3.6201937
Broyden mixing:
rms(total) = 0.18396E+00 rms(broyden)= 0.18396E+00
rms(prec ) = 0.19105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
4.5888 3.2380 3.2380 2.5146 2.3563 1.2723 1.2723 1.2807 1.0688 1.0688
1.0436 0.6550 0.6550 0.7253 0.6741 0.6741 0.1920 0.1920 0.2781 0.2781
0.0826 0.0826 0.4883 0.4883 0.0018 0.0318 0.3181 0.3181 0.3932 0.3234
0.3179 0.3179 0.2863 0.2863 0.1194 0.1343 0.2749 0.2544 0.2481 0.1614
0.2108 0.2108 0.1766 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397034.18513137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.57107114
PAW double counting = 59666.50494139 -58042.36305696
entropy T*S EENTRO = 0.00489675
eigenvalues EBANDS = -2649.36470073
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.71660497 eV
energy without entropy = -397.72150172 energy(sigma->0) = -397.71823722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 34911
total energy-change (2. order) : 0.4110322E-03 (-0.8547409E-05)
number of electron 666.0000010 magnetization 6.9390274
augmentation part 199.3806004 magnetization 3.6201937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54900325
Ewald energy TEWEN = 347767.83619961
-Hartree energ DENC = -397033.41888604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.57089360
PAW double counting = 59666.25375849 -58042.11086196
entropy T*S EENTRO = 0.00508684
eigenvalues EBANDS = -2650.13155968
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.71619394 eV
energy without entropy = -397.72128078 energy(sigma->0) = -397.71788955
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.9698 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -74.2397 2 -74.2389 3 -74.2377 4 -74.2380 5 -74.2398
6 -74.2363 7 -74.2401 8 -74.2375 9 -74.2400 10 -74.2399
11 -74.2390 12 -74.2409 13 -74.2394 14 -74.2395 15 -74.2369
16 -74.2384 17 -74.7256 18 -74.7268 19 -74.7216 20 -74.7294
21 -74.7251 22 -74.7236 23 -74.7268 24 -74.7262 25 -74.7206
26 -74.7197 27 -74.7209 28 -74.7288 29 -74.7204 30 -74.7269
31 -74.7150 32 -74.7277 33 -74.7039 34 -74.7148 35 -74.7106
36 -74.7070 37 -74.7132 38 -74.7079 39 -74.7099 40 -74.7097
41 -74.7045 42 -74.7037 43 -74.7016 44 -74.7058 45 -74.7099
46 -74.7058 47 -74.7124 48 -74.7108 49 -74.1869 50 -74.2149
51 -74.2147 52 -74.2126 53 -74.2158 54 -74.2211 55 -74.2158
56 -74.2184 57 -74.2105 58 -74.2145 59 -74.2138 60 -74.2257
61 -74.2166 62 -74.2196 63 -74.2144 64 -74.2173 65 -94.7315
66 -37.9003 67 -39.0962 68 -76.3931 69 -76.5171 70 -74.5136
E-fermi : -0.5695 XC(G=0): -4.7386 alpha+bet : -5.3417
Fermi energy: -0.5694916139
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -19.4209 1.00000
3 -17.7638 1.00000
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399 4.2013 0.00000
400 4.2192 0.00000
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402 4.4608 0.00000
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407 5.0461 0.00000
408 5.0504 0.00000
409 5.1802 0.00000
410 5.4507 0.00000
411 5.4547 0.00000
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300 -1.1261 1.00000
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305 -1.0660 1.00000
306 -1.0176 1.00000
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309 -0.9081 1.00000
310 -0.8550 1.00000
311 -0.8512 1.00000
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325 -0.7089 1.00029
326 -0.6786 1.00424
327 -0.6704 1.00754
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335 -0.6223 1.02998
336 -0.6084 0.98414
337 -0.6043 0.95872
338 -0.5817 0.70015
339 -0.5725 0.55119
340 -0.4635 -0.00531
341 -0.4609 -0.00443
342 -0.4017 -0.00001
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351 -0.2816 -0.00000
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355 0.0314 -0.00000
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.840 0.000 -0.000 -0.012 -0.000 -6.933 0.000 -0.000
0.000 -6.730 0.000 0.000 -0.013 0.000 -6.826 0.000
-0.000 0.000 -6.719 0.000 -0.000 -0.000 0.000 -6.816
-0.012 0.000 0.000 -6.730 0.000 -0.012 0.000 0.000
-0.000 -0.013 -0.000 0.000 -6.840 -0.000 -0.012 -0.000
-6.933 0.000 -0.000 -0.012 -0.000 -7.010 0.000 -0.000
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -37.39485
E6 (eV) : -19.7024
E8 (eV) : -17.6924
% E8 : 47.31
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54900 1331.54900 1331.54900
Ewald 383103.30364383173.57362************ 141.51089 80.50900 252.10333
Hartree392831.15404392874.02205************ 98.93458 2.10618 196.16591
E(xc) -2952.30749 -2952.07296 -2971.01886 0.11807 0.28686 0.18905
Local ************************795351.70395 -234.21271 -64.85788 -445.28019
n-local 339.76448 337.75021 278.38519 -0.65427 0.20119 0.41116
augment 3329.53121 3328.99663 3439.69894 0.13049 -0.96466 0.32824
Kinetic 9708.77165 9705.44247 9984.63100 -8.98259 -20.12482 -4.76711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.32516 -39.33230 -26.08173 0.00441 -0.02294 -0.06403
-------------------------------------------------------------------------------------
Total -70.85966 -67.78210 -7.56500 -3.15113 -2.86706 -0.91364
in kB -36.70935 -35.11500 -3.91910 -1.63246 -1.48530 -0.47332
external pressure = -25.25 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052075000 0.000000000
5.543449500 9.601536180 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052406000 0.000000000 0.000000000 0.034420557
length of vectors
11.086899000 11.086898997 29.052406000 0.104150001 0.104150001 0.034420557
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.489E+01 -.764E+01 -.266E+04 -.492E+01 0.775E+01 0.266E+04 0.222E-01 -.302E-01 0.111E+01 0.104E-02 -.849E-01 -.107E+01
-.594E+01 0.657E+01 -.266E+04 0.597E+01 -.662E+01 0.266E+04 -.147E-01 0.240E-01 0.110E+01 -.158E-01 0.300E-01 -.112E+01
0.577E+01 0.141E+01 -.266E+04 -.581E+01 -.150E+01 0.267E+04 -.147E-02 0.294E-02 0.110E+01 0.378E-01 0.799E-01 -.109E+01
-.192E+02 0.552E+01 -.265E+04 0.192E+02 -.553E+01 0.265E+04 0.110E-01 0.373E-02 0.106E+01 0.293E-01 -.215E-02 -.112E+01
-.173E+02 0.169E+02 -.266E+04 0.173E+02 -.169E+02 0.266E+04 -.157E-01 -.219E-01 0.104E+01 0.104E-01 0.725E-01 -.113E+01
-.433E+02 0.195E+02 -.259E+04 0.434E+02 -.195E+02 0.259E+04 -.163E+00 0.713E-02 0.991E+00 -.496E-01 -.368E-01 -.108E+01
-.742E+01 -.223E+02 -.265E+04 0.736E+01 0.222E+02 0.265E+04 0.604E-02 0.161E-01 0.112E+01 0.488E-01 0.965E-01 -.115E+01
-.692E+01 -.429E+02 -.258E+04 0.698E+01 0.431E+02 0.258E+04 -.794E-01 -.100E+00 0.112E+01 -.135E-01 -.150E+00 -.108E+01
0.851E+01 -.275E+02 -.265E+04 -.846E+01 0.275E+02 0.265E+04 -.322E-01 -.776E-02 0.111E+01 -.179E-01 0.745E-01 -.112E+01
-.354E+02 -.173E+02 -.264E+04 0.354E+02 0.173E+02 0.264E+04 -.203E-01 -.597E-02 0.109E+01 0.613E-01 -.718E-01 -.118E+01
-.114E+03 0.111E+03 -.155E+04 0.121E+03 -.119E+03 0.155E+04 -.105E+02 0.108E+02 0.405E+01 -.952E+00 -.655E+00 -.225E+01
0.278E+02 -.326E+02 -.271E+03 -.260E+02 0.315E+02 0.270E+03 0.813E+00 0.917E-01 -.242E+01 -.337E+00 0.297E+00 -.137E+00
-.327E+02 0.739E+02 -.179E+03 0.351E+02 -.794E+02 0.174E+03 -.158E+01 0.553E+01 0.593E+01 0.131E+00 -.580E+00 -.814E+00
-.551E+02 -.235E+03 -.151E+04 0.691E+02 0.262E+03 0.151E+04 -.157E+02 -.290E+02 0.671E+01 -.644E+00 0.106E+00 -.176E+01
0.215E+03 0.785E+02 -.165E+04 -.247E+03 -.861E+02 0.165E+04 0.365E+02 0.913E+01 0.756E+01 -.653E-01 -.914E-01 -.103E+01
-.520E+02 0.269E+02 -.135E+04 0.462E+02 -.855E+01 0.138E+04 0.430E+01 -.183E+02 -.308E+02 -.351E-01 0.356E+00 0.173E+00
-----------------------------------------------------------------------------------------------
-.120E+02 0.222E+02 0.354E+02 -.568E-12 -.119E-12 0.387E-11 0.139E+02 -.217E+02 -.707E+01 -.191E+01 -.566E+00 -.285E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.10171 6.42023 0.19811 -0.001744 0.000203 -0.137155
9.71619 8.82044 0.19771 0.001778 0.001935 -0.133500
8.33006 6.42026 0.19805 -0.003717 0.000017 -0.134924
6.94433 8.82077 0.19734 0.001632 0.006999 -0.134925
12.48769 4.02015 0.19774 -0.001800 0.003086 -0.132707
11.10216 1.61933 0.19708 0.003916 -0.002295 -0.137181
9.71592 4.01990 0.19808 -0.003173 -0.004174 -0.135696
2.78647 1.61929 0.19716 0.000834 -0.000604 -0.139333
15.25917 8.82037 0.19723 -0.002671 0.002652 -0.128798
13.87347 6.42019 0.19792 -0.002332 -0.001158 -0.132735
12.48755 8.82050 0.19780 -0.004629 0.003190 -0.131183
5.55852 6.42020 0.19785 0.001485 -0.001405 -0.131741
8.33011 1.61957 0.19741 -0.001148 0.001604 -0.126243
6.94428 4.01994 0.19841 0.001876 -0.000549 -0.120475
5.55816 1.61939 0.19757 -0.009502 0.000592 -0.135060
4.17248 4.01977 0.19791 -0.001637 -0.008239 -0.135964
12.48777 7.22031 2.47730 0.007275 0.006978 0.095147
11.10189 4.82035 2.47679 -0.001591 0.003482 0.084953
9.71629 7.22017 2.47672 0.002147 0.004403 0.075622
2.78694 4.82046 2.47658 0.008691 0.004773 0.080446
5.55885 0.01915 2.47652 0.008546 0.005509 0.081201
4.17407 2.42039 2.47677 0.032204 0.013935 0.090628
2.78676 0.01929 2.47638 0.000353 0.006149 0.088537
1.40086 2.41961 2.47636 0.006044 -0.007268 0.081810
8.32966 4.81966 2.47962 -0.004170 -0.000531 0.133870
6.94464 7.21868 2.47744 0.006358 -0.022474 0.097152
5.55935 4.81973 2.47887 0.015963 -0.001975 0.117256
4.17261 7.22001 2.47657 0.006962 0.005987 0.079950
9.71460 2.42081 2.47764 -0.016398 0.012357 0.109587
8.32994 0.01933 2.47646 0.005490 0.006136 0.081349
6.94455 2.42061 2.47893 0.002741 0.008534 0.115381
0.01525 0.01936 2.47633 0.001867 0.003991 0.084998
5.56849 3.22499 4.73930 -0.029880 -0.014346 0.024641
4.17669 5.62324 4.72646 -0.000378 -0.000156 0.058699
2.79049 3.22011 4.72391 0.007642 0.008022 0.070712
12.49137 5.62133 4.72823 0.008024 0.000246 0.065539
6.94960 0.82088 4.72694 0.001145 0.002977 0.055293
11.10537 8.02204 4.72815 0.004801 0.006886 0.062362
4.17573 0.82156 4.72455 0.007331 0.004805 0.068288
13.87934 8.02349 4.72765 -0.002875 -0.002192 0.056481
9.72058 5.62196 4.72899 0.015158 0.006655 0.085555
8.32951 3.22693 4.74452 0.014810 -0.004538 0.063920
6.95022 5.61643 4.74193 0.001028 0.031047 0.048972
11.10371 3.22132 4.72674 -0.012854 0.016835 0.093462
8.33325 8.02101 4.72593 0.005223 -0.017218 0.086614
1.40443 0.82124 4.73025 0.004822 0.004327 0.036054
5.56507 8.02289 4.72475 -0.004944 -0.003320 0.070008
9.72103 0.82401 4.72560 -0.000185 -0.001383 0.063664
6.95575 4.02651 7.07246 -0.055257 -0.029041 -0.052268
5.56551 1.61658 7.02178 0.033674 0.059176 0.041255
4.17408 4.02514 7.02048 0.070424 0.001014 0.041957
8.34321 1.61724 7.02615 -0.028864 0.049947 0.039179
5.56480 6.43140 7.02365 0.028074 -0.048585 0.041214
15.27132 8.82625 7.02739 -0.006080 -0.000008 -0.004413
13.88125 6.42663 7.02830 0.001023 -0.008546 -0.005754
12.49794 8.82262 7.02862 -0.005134 0.005807 -0.003411
2.79571 1.62290 7.02992 0.002242 0.003680 -0.011194
12.49698 4.02336 7.02937 0.005262 -0.001496 -0.010989
11.11261 1.62440 7.03074 -0.003203 -0.000463 -0.005328
9.73483 4.02577 7.03863 -0.107596 0.006688 0.142229
9.72502 8.82383 7.02929 0.000800 0.008844 -0.008818
8.34670 6.43070 7.03554 -0.040883 -0.055322 0.060790
6.95570 8.82518 7.02926 -0.005424 0.000514 0.000339
11.11281 6.42474 7.03162 0.006313 0.007187 -0.013604
8.31160 4.48332 10.65124 -4.442280 1.796461 0.175688
8.24283 5.88757 12.47305 2.186200 -0.797809 -3.083917
9.19907 3.87130 12.43905 0.936365 -0.495420 0.065243
8.63036 6.07351 11.25436 -2.308389 -2.398401 1.009475
6.74873 4.12758 10.29597 5.170112 1.392996 1.091994
9.01582 4.49026 13.15002 -1.517900 0.412287 0.109803
-----------------------------------------------------------------------------------
total drift: -0.069190 -0.089818 -0.104462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -435.1110429596 eV
energy without entropy= -435.1161298021 energy(sigma->0) = -435.11273857
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.201 7.793
2 0.376 0.215 7.201 7.792
3 0.376 0.215 7.202 7.793
4 0.376 0.215 7.204 7.795
5 0.376 0.215 7.202 7.793
6 0.376 0.215 7.204 7.795
7 0.376 0.215 7.204 7.795
8 0.376 0.215 7.203 7.794
9 0.376 0.215 7.202 7.793
10 0.376 0.215 7.201 7.792
11 0.376 0.215 7.200 7.792
12 0.376 0.215 7.204 7.795
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.215 7.202 7.793
16 0.376 0.215 7.203 7.794
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.367 0.275 7.199 7.841
21 0.366 0.275 7.197 7.839
22 0.366 0.275 7.199 7.840
23 0.366 0.275 7.199 7.840
24 0.366 0.275 7.199 7.841
25 0.366 0.274 7.199 7.839
26 0.366 0.275 7.200 7.840
27 0.366 0.274 7.201 7.841
28 0.367 0.275 7.198 7.840
29 0.366 0.274 7.200 7.841
30 0.366 0.275 7.198 7.839
31 0.366 0.274 7.199 7.839
32 0.366 0.275 7.197 7.839
33 0.365 0.272 7.198 7.834
34 0.366 0.273 7.199 7.837
35 0.365 0.273 7.198 7.836
36 0.365 0.272 7.198 7.836
37 0.366 0.273 7.197 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.836
42 0.364 0.271 7.197 7.833
43 0.364 0.272 7.198 7.834
44 0.366 0.272 7.198 7.836
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.198 7.837
48 0.366 0.273 7.198 7.837
49 0.368 0.205 7.204 7.777
50 0.375 0.212 7.202 7.789
51 0.375 0.212 7.202 7.788
52 0.375 0.212 7.204 7.791
53 0.375 0.212 7.203 7.790
54 0.376 0.213 7.203 7.792
55 0.375 0.213 7.202 7.789
56 0.375 0.213 7.203 7.791
57 0.375 0.212 7.203 7.790
58 0.375 0.213 7.201 7.790
59 0.375 0.213 7.202 7.791
60 0.375 0.213 7.199 7.787
61 0.375 0.213 7.202 7.790
62 0.374 0.212 7.206 7.792
63 0.375 0.212 7.203 7.790
64 0.375 0.213 7.201 7.789
65 1.223 1.692 0.178 3.093
66 0.088 0.002 0.000 0.090
67 0.162 0.006 0.000 0.169
68 1.296 2.734 0.008 4.039
69 1.311 2.653 0.010 3.974
70 1.281 2.861 0.009 4.152
--------------------------------------------------
tot 29.08 25.54 461.04 515.65
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.001 0.084 0.084
2 0.000 -0.001 0.083 0.082
3 0.000 -0.001 0.083 0.083
4 0.000 -0.001 0.082 0.082
5 0.000 -0.001 0.083 0.083
6 0.000 -0.001 0.083 0.082
7 0.001 -0.001 0.085 0.085
8 0.000 -0.001 0.083 0.083
9 0.000 -0.001 0.083 0.083
10 0.000 -0.001 0.084 0.084
11 0.000 -0.001 0.084 0.084
12 0.000 -0.001 0.081 0.081
13 0.000 -0.001 0.082 0.082
14 0.000 -0.001 0.080 0.080
15 0.000 -0.001 0.082 0.082
16 0.000 -0.001 0.082 0.081
17 0.000 -0.001 0.133 0.132
18 0.000 -0.001 0.135 0.134
19 0.000 -0.001 0.133 0.132
20 0.000 -0.001 0.134 0.132
21 -0.000 -0.001 0.133 0.132
22 0.000 -0.001 0.132 0.131
23 -0.000 -0.001 0.130 0.129
24 -0.000 -0.001 0.130 0.129
25 0.000 -0.001 0.132 0.131
26 0.000 -0.001 0.133 0.132
27 -0.000 -0.001 0.130 0.129
28 0.000 -0.001 0.134 0.133
29 0.000 -0.001 0.132 0.131
30 0.000 -0.001 0.134 0.133
31 -0.000 -0.001 0.130 0.129
32 -0.000 -0.001 0.132 0.131
33 -0.000 -0.001 0.128 0.127
34 -0.000 -0.001 0.129 0.128
35 -0.000 -0.001 0.129 0.128
36 -0.000 -0.001 0.130 0.129
37 -0.000 -0.001 0.129 0.128
38 -0.000 -0.001 0.130 0.129
39 -0.000 -0.001 0.127 0.126
40 -0.000 -0.001 0.130 0.129
41 0.000 -0.001 0.130 0.129
42 -0.000 -0.001 0.125 0.124
43 -0.000 -0.001 0.127 0.126
44 -0.000 -0.001 0.126 0.125
45 -0.000 -0.001 0.127 0.126
46 -0.000 -0.001 0.126 0.124
47 -0.000 -0.001 0.129 0.128
48 -0.000 -0.001 0.128 0.127
49 0.000 -0.001 0.076 0.075
50 0.000 -0.001 0.078 0.077
51 0.000 -0.001 0.078 0.078
52 0.000 -0.001 0.077 0.076
53 0.000 -0.001 0.076 0.076
54 0.000 -0.001 0.075 0.074
55 0.000 -0.001 0.076 0.076
56 0.000 -0.001 0.077 0.077
57 0.000 -0.001 0.076 0.076
58 0.000 -0.001 0.077 0.076
59 0.000 -0.001 0.077 0.076
60 -0.000 -0.001 0.071 0.070
61 0.000 -0.001 0.077 0.076
62 0.000 -0.001 0.074 0.073
63 0.000 -0.001 0.077 0.076
64 0.000 -0.001 0.079 0.078
65 0.000 0.042 0.001 0.044
66 -0.000 0.000 0.000 -0.000
67 0.001 0.000 -0.000 0.001
68 0.001 0.036 0.000 0.037
69 0.001 0.062 -0.000 0.063
70 -0.004 -0.113 0.000 -0.117
--------------------------------------------------
tot 0.01 -0.03 6.71 6.69
total amount of memory used by VASP MPI-rank0 274634. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55002. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 159456. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 44023.691
User time (sec): 35809.252
System time (sec): 8214.440
Elapsed time (sec): 44096.585
Maximum memory used (kb): 391756.
Average memory used (kb): N/A
Minor page faults: 524818
Major page faults: 0
Voluntary context switches: 6958