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 2022.10.01 19:07:21
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
NPAR = 8
NCORE = 16
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
LDIPOL = T
IDIPOL = 4
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (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 0.674 0.009- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 5 2.77 7 2.77
2 2.77
2 0.417 0.924 0.009- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 1 2.77 8 2.77
3 2.77
3 0.417 0.674 0.009- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 4 2.77 7 2.77
2 2.77
4 0.167 0.924 0.009- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 6 2.77 8 2.77
3 2.77
5 0.917 0.424 0.009- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 1 2.77 8 2.77
10 2.77
6 0.917 0.174 0.009- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 7 2.77 4 2.77
9 2.77
7 0.667 0.424 0.009- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 3 2.77 1 2.77 6 2.77
13 2.77
8 0.167 0.174 0.009- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 5 2.77 2 2.77
4 2.77
9 0.917 0.924 0.009- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 13 2.77 10 2.77 6 2.77
12 2.77
10 0.917 0.674 0.009- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 16 2.77 9 2.77 11 2.77
5 2.77
11 0.667 0.924 0.009- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 15 2.77 1 2.77 10 2.77
13 2.77
12 0.167 0.674 0.009- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 9 2.77 4 2.77
14 2.77
13 0.667 0.174 0.009- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 9 2.77 11 2.77
14 2.77
14 0.417 0.424 0.009- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 12 2.77 13 2.77
15 2.77
15 0.417 0.174 0.009- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 16 2.77 11 2.77 2 2.77
14 2.77
16 0.167 0.424 0.009- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 15 2.77 10 2.77 12 2.77
8 2.77
17 0.751 0.757 0.087- 36 2.76 38 2.76 40 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77
30 2.77 20 2.77 21 2.77 18 2.77
18 0.751 0.507 0.087- 36 2.75 44 2.76 7 2.77 5 2.77 1 2.77 20 2.77 25 2.77 19 2.77
29 2.77 17 2.77 24 2.77 41 2.82
19 0.501 0.757 0.087- 38 2.76 3 2.77 1 2.77 2 2.77 26 2.77 17 2.77 23 2.77 25 2.77
18 2.77 21 2.77 45 2.79 41 2.80
20 0.001 0.507 0.087- 36 2.75 35 2.77 34 2.77 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77
28 2.77 22 2.77 24 2.77 17 2.77
21 0.501 0.007 0.087- 39 2.75 38 2.76 37 2.76 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77
31 2.77 22 2.77 17 2.77 19 2.77
22 0.251 0.257 0.087- 39 2.74 35 2.76 8 2.77 15 2.77 16 2.77 24 2.77 31 2.77 27 2.77
21 2.77 23 2.77 20 2.77 33 2.78
23 0.251 0.007 0.087- 39 2.74 46 2.76 4 2.77 2 2.77 8 2.77 21 2.77 32 2.77 26 2.77
19 2.77 22 2.77 24 2.77 45 2.81
24 0.001 0.257 0.087- 46 2.76 44 2.76 35 2.76 6 2.77 8 2.77 5 2.77 29 2.77 22 2.77
32 2.77 18 2.77 23 2.77 20 2.77
25 0.501 0.507 0.087- 14 2.77 7 2.77 3 2.77 18 2.77 27 2.77 26 2.77 19 2.77 29 2.77
31 2.77 42 2.78 41 2.80 43 2.84
26 0.251 0.757 0.087- 47 2.76 12 2.77 3 2.77 4 2.77 28 2.77 19 2.77 27 2.77 23 2.77
32 2.77 25 2.77 45 2.78 43 2.86
27 0.251 0.507 0.087- 34 2.75 33 2.76 16 2.77 14 2.77 12 2.77 20 2.77 25 2.77 28 2.77
31 2.77 22 2.77 26 2.77 43 2.87
28 0.001 0.757 0.087- 34 2.76 40 2.76 47 2.77 10 2.77 12 2.77 9 2.77 26 2.77 17 2.77
32 2.77 20 2.77 27 2.77 30 2.77
29 0.751 0.257 0.087- 44 2.76 48 2.76 13 2.77 6 2.77 7 2.77 24 2.77 31 2.77 18 2.77
32 2.77 25 2.77 30 2.77 42 2.79
30 0.751 0.007 0.087- 37 2.76 48 2.76 40 2.77 11 2.77 9 2.77 13 2.77 32 2.77 21 2.77
17 2.77 28 2.77 29 2.77 31 2.77
31 0.501 0.257 0.087- 37 2.76 33 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 21 2.77
30 2.77 25 2.77 27 2.77 42 2.78
32 0.001 0.007 0.087- 48 2.75 46 2.76 47 2.77 9 2.77 4 2.77 6 2.77 30 2.77 23 2.77
24 2.77 26 2.77 28 2.77 29 2.77
33 0.334 0.342 0.165- 42 2.75 34 2.76 27 2.76 43 2.77 31 2.77 22 2.78 37 2.78 35 2.78
50 2.79 39 2.79 51 2.81 49 2.83
34 0.085 0.591 0.165- 27 2.75 33 2.76 28 2.76 47 2.76 20 2.77 40 2.77 35 2.78 36 2.78
43 2.79 53 2.79 51 2.80 55 2.81
35 0.084 0.340 0.165- 39 2.76 22 2.76 24 2.76 36 2.77 20 2.77 46 2.77 44 2.78 33 2.78
34 2.78 51 2.78 57 2.81 58 2.81
36 0.834 0.590 0.164- 20 2.75 18 2.75 17 2.76 44 2.76 35 2.77 64 2.77 40 2.78 38 2.78
34 2.78 41 2.79 55 2.82 58 2.82
37 0.584 0.091 0.165- 31 2.76 30 2.76 21 2.76 42 2.77 38 2.77 40 2.78 33 2.78 48 2.78
50 2.78 39 2.78 52 2.80 56 2.81
38 0.584 0.841 0.165- 19 2.76 21 2.76 17 2.76 37 2.77 41 2.77 39 2.78 40 2.78 45 2.78
36 2.78 61 2.79 64 2.79 56 2.81
39 0.333 0.091 0.164- 23 2.74 22 2.74 21 2.75 46 2.76 35 2.76 61 2.78 38 2.78 37 2.78
50 2.78 45 2.79 33 2.79 57 2.83
40 0.834 0.840 0.165- 28 2.76 17 2.77 30 2.77 47 2.77 34 2.77 48 2.78 37 2.78 38 2.78
36 2.78 56 2.80 55 2.80 54 2.81
41 0.582 0.591 0.167- 43 2.73 45 2.74 64 2.77 42 2.77 38 2.77 44 2.78 60 2.78 36 2.79
25 2.80 19 2.80 18 2.82 62 2.92
42 0.583 0.341 0.166- 43 2.75 33 2.75 37 2.77 41 2.77 44 2.78 48 2.78 31 2.78 25 2.78
29 2.79 60 2.79 52 2.80 49 2.85
43 0.336 0.590 0.169- 41 2.73 45 2.74 42 2.75 33 2.77 53 2.77 49 2.79 47 2.79 34 2.79
25 2.84 26 2.86 27 2.87 62 2.88
44 0.833 0.341 0.165- 18 2.76 29 2.76 24 2.76 36 2.76 48 2.77 35 2.78 42 2.78 46 2.78
60 2.78 41 2.78 58 2.82 59 2.82
45 0.334 0.838 0.166- 43 2.74 41 2.74 47 2.76 61 2.78 38 2.78 26 2.78 46 2.79 39 2.79
19 2.79 63 2.80 23 2.81 62 2.92
46 0.084 0.091 0.165- 39 2.76 23 2.76 24 2.76 32 2.76 48 2.77 35 2.77 47 2.77 44 2.78
45 2.79 63 2.79 57 2.81 59 2.81
47 0.084 0.840 0.165- 45 2.76 26 2.76 34 2.76 28 2.77 32 2.77 40 2.77 48 2.77 46 2.77
43 2.79 53 2.80 63 2.80 54 2.81
48 0.835 0.091 0.165- 32 2.75 29 2.76 30 2.76 46 2.77 44 2.77 47 2.77 40 2.78 37 2.78
42 2.78 52 2.80 59 2.81 54 2.81
49 0.416 0.421 0.247- 65 2.62 66 2.72 50 2.76 51 2.77 43 2.79 52 2.79 53 2.82 33 2.83
60 2.83 62 2.84 42 2.85
50 0.417 0.171 0.243- 61 2.70 49 2.76 57 2.76 56 2.77 37 2.78 39 2.78 33 2.79 51 2.80
52 2.80
51 0.165 0.424 0.244- 58 2.74 55 2.76 57 2.76 49 2.77 53 2.78 35 2.78 34 2.80 50 2.80
33 2.81
52 0.670 0.171 0.244- 54 2.74 56 2.75 59 2.76 60 2.78 49 2.79 42 2.80 48 2.80 37 2.80
50 2.80
53 0.162 0.676 0.245- 55 2.73 54 2.74 43 2.77 51 2.78 34 2.79 63 2.80 47 2.80 49 2.82
62 2.84
54 0.916 0.924 0.244- 52 2.74 53 2.74 63 2.75 56 2.76 59 2.77 55 2.77 40 2.81 48 2.81
47 2.81
55 0.917 0.674 0.244- 64 2.72 53 2.73 51 2.76 56 2.77 54 2.77 58 2.78 40 2.80 34 2.81
36 2.82
56 0.668 0.924 0.244- 52 2.75 64 2.75 54 2.76 61 2.76 50 2.77 55 2.77 40 2.80 37 2.81
38 2.81
57 0.166 0.174 0.244- 63 2.75 61 2.75 58 2.76 59 2.76 51 2.76 50 2.76 35 2.81 46 2.81
39 2.83
58 0.918 0.423 0.244- 51 2.74 60 2.74 64 2.75 57 2.76 59 2.77 55 2.78 35 2.81 44 2.82
36 2.82
59 0.917 0.174 0.244- 63 2.72 60 2.73 57 2.76 52 2.76 58 2.77 54 2.77 48 2.81 46 2.81
44 2.82
60 0.671 0.421 0.244- 59 2.73 58 2.74 52 2.78 44 2.78 41 2.78 42 2.79 64 2.81 62 2.83
49 2.83
61 0.417 0.928 0.243- 50 2.70 57 2.75 56 2.76 45 2.78 39 2.78 38 2.79 62 2.80 63 2.81
64 2.83
62 0.418 0.675 0.251- 73 2.21 61 2.80 64 2.81 63 2.82 60 2.83 49 2.84 53 2.84 43 2.88
41 2.92 45 2.92
63 0.163 0.928 0.244- 68 2.16 59 2.72 54 2.75 57 2.75 46 2.79 53 2.80 45 2.80 47 2.80
61 2.81 62 2.82
64 0.672 0.673 0.243- 55 2.72 58 2.75 56 2.75 36 2.77 41 2.77 38 2.79 60 2.81 62 2.81
61 2.83
65 0.514 0.291 0.325- 69 0.98 66 1.59 49 2.62
66 0.438 0.451 0.339- 69 1.00 65 1.59 49 2.72
67 0.561 0.714 0.372- 70 0.99
68 0.224 0.883 0.316- 72 1.03 63 2.16
69 0.425 0.378 0.323- 65 0.98 66 1.00
70 0.531 0.746 0.341- 67 0.99
71 0.448 0.585 0.359-
72 0.277 0.827 0.344- 68 1.03
73 0.419 0.699 0.327- 62 2.21
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.667238360 0.673887810 0.009471280
0.417238360 0.923887810 0.009471280
0.417238360 0.673887810 0.009471280
0.167238360 0.923887810 0.009471280
0.917238360 0.423887810 0.009471280
0.917238360 0.173887810 0.009471280
0.667238360 0.423887810 0.009471280
0.167238360 0.173887810 0.009471280
0.917238360 0.923887810 0.009471280
0.917238360 0.673887810 0.009471280
0.667238360 0.923887810 0.009471280
0.167238360 0.673887810 0.009471280
0.667238360 0.173887810 0.009471280
0.417238360 0.423887810 0.009471280
0.417238360 0.173887810 0.009471280
0.167238360 0.423887810 0.009471280
0.750568360 0.757217810 0.087366880
0.750568360 0.507217810 0.087366880
0.500568360 0.757217810 0.087366880
0.000568360 0.507217810 0.087366880
0.500568360 0.007217810 0.087366880
0.250568360 0.257217810 0.087366880
0.250568360 0.007217810 0.087366880
0.000568360 0.257217810 0.087366880
0.500568360 0.507217810 0.087366880
0.250568360 0.757217810 0.087366880
0.250568360 0.507217810 0.087366880
0.000568360 0.757217810 0.087366880
0.750568360 0.257217810 0.087366880
0.750568360 0.007217810 0.087366880
0.500568360 0.257217810 0.087366880
0.000568360 0.007217810 0.087366880
0.333958360 0.342057810 0.165087920
0.084968360 0.590627810 0.164786400
0.084098360 0.340227810 0.164968900
0.834498360 0.589607810 0.164484880
0.583888360 0.090597810 0.164834010
0.583788360 0.840547810 0.164738790
0.332788360 0.090617810 0.164143680
0.834498360 0.840227810 0.164921290
0.581788360 0.591427810 0.166666940
0.583148360 0.340637810 0.165786180
0.336498360 0.590117810 0.168785520
0.833408360 0.340847810 0.164643570
0.334288360 0.838037810 0.166301940
0.084188360 0.090527810 0.164746720
0.084328360 0.840177810 0.164976830
0.834598360 0.090637810 0.164699120
0.415808360 0.420797810 0.246601770
0.416798360 0.171447810 0.242983520
0.164538360 0.424087810 0.243800800
0.669538360 0.170917810 0.243975370
0.161918360 0.675917810 0.244641890
0.916488360 0.924327810 0.244395910
0.917058360 0.673917810 0.244197540
0.667818360 0.923707810 0.244110260
0.166338360 0.174037810 0.244467320
0.917568360 0.423087810 0.244419710
0.917398360 0.173677810 0.244348300
0.671308360 0.420547810 0.244094390
0.416568360 0.927687810 0.243142220
0.417878360 0.675497810 0.251140460
0.162718360 0.927707810 0.244411780
0.671848360 0.673357810 0.243189820
0.514228360 0.290967810 0.324830630
0.438308360 0.451447810 0.338549840
0.561248360 0.714367810 0.372407490
0.223808360 0.882767810 0.315721520
0.424988360 0.378227810 0.323108790
0.530708360 0.746117810 0.340652560
0.447958360 0.585177810 0.358616870
0.277278360 0.826657810 0.344334290
0.419018360 0.698657810 0.326623890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
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)
0.012885220 -0.007439285 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.034420563
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= 448
number of dos NEDOS = 301 number of ions NIONS = 73
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 4 4 1
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 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 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 = 674.0000 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 = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985184 1.861727 13.205633 0.970587
Thomas-Fermi vector in A = 2.116472
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 = T correct potential (dipole corrections)
IDIPOL = 4 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 111
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
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 -0.05951428 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)
0.66723836 0.67388781 0.00947128
0.41723836 0.92388781 0.00947128
0.41723836 0.67388781 0.00947128
0.16723836 0.92388781 0.00947128
0.91723836 0.42388781 0.00947128
0.91723836 0.17388781 0.00947128
0.66723836 0.42388781 0.00947128
0.16723836 0.17388781 0.00947128
0.91723836 0.92388781 0.00947128
0.91723836 0.67388781 0.00947128
0.66723836 0.92388781 0.00947128
0.16723836 0.67388781 0.00947128
0.66723836 0.17388781 0.00947128
0.41723836 0.42388781 0.00947128
0.41723836 0.17388781 0.00947128
0.16723836 0.42388781 0.00947128
0.75056836 0.75721781 0.08736688
0.75056836 0.50721781 0.08736688
0.50056836 0.75721781 0.08736688
0.00056836 0.50721781 0.08736688
0.50056836 0.00721781 0.08736688
0.25056836 0.25721781 0.08736688
0.25056836 0.00721781 0.08736688
0.00056836 0.25721781 0.08736688
0.50056836 0.50721781 0.08736688
0.25056836 0.75721781 0.08736688
0.25056836 0.50721781 0.08736688
0.00056836 0.75721781 0.08736688
0.75056836 0.25721781 0.08736688
0.75056836 0.00721781 0.08736688
0.50056836 0.25721781 0.08736688
0.00056836 0.00721781 0.08736688
0.33395836 0.34205781 0.16508792
0.08496836 0.59062781 0.16478640
0.08409836 0.34022781 0.16496890
0.83449836 0.58960781 0.16448488
0.58388836 0.09059781 0.16483401
0.58378836 0.84054781 0.16473879
0.33278836 0.09061781 0.16414368
0.83449836 0.84022781 0.16492129
0.58178836 0.59142781 0.16666694
0.58314836 0.34063781 0.16578618
0.33649836 0.59011781 0.16878552
0.83340836 0.34084781 0.16464357
0.33428836 0.83803781 0.16630194
0.08418836 0.09052781 0.16474672
0.08432836 0.84017781 0.16497683
0.83459836 0.09063781 0.16469912
0.41580836 0.42079781 0.24660177
0.41679836 0.17144781 0.24298352
0.16453836 0.42408781 0.24380080
0.66953836 0.17091781 0.24397537
0.16191836 0.67591781 0.24464189
0.91648836 0.92432781 0.24439591
0.91705836 0.67391781 0.24419754
0.66781836 0.92370781 0.24411026
0.16633836 0.17403781 0.24446732
0.91756836 0.42308781 0.24441971
0.91739836 0.17367781 0.24434830
0.67130836 0.42054781 0.24409439
0.41656836 0.92768781 0.24314222
0.41787836 0.67549781 0.25114046
0.16271836 0.92770781 0.24441178
0.67184836 0.67335781 0.24318982
0.51422836 0.29096781 0.32483063
0.43830836 0.45144781 0.33854984
0.56124836 0.71436781 0.37240749
0.22380836 0.88276781 0.31572152
0.42498836 0.37822781 0.32310879
0.53070836 0.74611781 0.34065256
0.44795836 0.58517781 0.35861687
0.27727836 0.82665781 0.34433429
0.41901836 0.69865781 0.32662389
position of ions in cartesian coordinates (Angst):
11.13326835 6.47035878 0.27516342
9.74740585 8.87074304 0.27516342
8.36154335 6.47035878 0.27516342
6.97568085 8.87074304 0.27516342
12.51913085 4.06997451 0.27516342
11.13326835 1.66959025 0.27516342
9.74740585 4.06997451 0.27516342
2.81809335 1.66959025 0.27516342
15.29085585 8.87074304 0.27516342
13.90499335 6.47035878 0.27516342
12.51913085 8.87074304 0.27516342
5.58981835 6.47035878 0.27516342
8.36154335 1.66959025 0.27516342
6.97568085 4.06997451 0.27516342
5.58981835 1.66959025 0.27516342
4.20395585 4.06997451 0.27516342
12.51907542 7.27045486 2.53821763
11.13321292 4.87007060 2.53821763
9.74735042 7.27045486 2.53821763
2.81803792 4.87007060 2.53821763
5.58976292 0.06930207 2.53821763
4.20390042 2.46968633 2.53821763
2.81803792 0.06930207 2.53821763
1.43217542 2.46968633 2.53821763
8.36148792 4.87007060 2.53821763
6.97562542 7.27045486 2.53821763
5.58976292 4.87007060 2.53821763
4.20390042 7.27045486 2.53821763
9.74735042 2.46968633 2.53821763
8.36148792 0.06930207 2.53821763
6.97562542 2.46968633 2.53821763
0.04631292 0.06930207 2.53821763
5.59874331 3.28428074 4.79620045
4.21615144 5.67093480 4.78744057
2.81842596 3.26670992 4.79274264
12.52046128 5.66114123 4.77868069
6.97573629 0.86987823 4.78882376
11.13193793 8.07055094 4.78605739
4.19192657 0.87007026 4.76876801
13.90976072 8.06747845 4.79135945
9.72877986 5.67861603 4.84207477
8.35361622 3.27064655 4.81648658
7.00201224 5.66603802 4.90362461
11.12938794 3.27266288 4.78329102
8.35184232 8.04645108 4.83147065
1.43522432 0.86920612 4.78628777
5.59242378 8.06699837 4.79297302
9.75555473 0.87026229 4.78490488
6.94269733 4.04030576 7.16437351
5.57141410 1.64616250 7.05925466
4.17512991 4.07189482 7.08299861
8.37057918 1.64107369 7.08807028
5.54208925 6.48984990 7.10743429
15.28497980 8.87496771 7.10028798
13.90316402 6.47064682 7.09452486
12.52456343 8.86901476 7.09198916
2.80894666 1.67103048 7.10236261
12.51835477 4.06229328 7.10097943
11.13387813 1.66757393 7.09890480
9.77401441 4.03790538 7.09152810
9.76104274 8.90722888 7.06386528
8.37756392 6.48581725 7.29623335
6.94674404 8.90742091 7.10074904
11.18144093 6.46526996 7.06524817
7.31416391 2.79373821 9.43710972
7.36205932 4.33459287 9.83568571
10.18256668 6.85902900 10.81933173
7.37492012 8.47592783 9.17246820
6.80849040 3.63156833 9.38708613
10.01997729 7.16387780 9.89677477
8.21037347 5.61860642 10.41868111
7.65669369 7.93718559 10.00373787
8.51858929 6.70818885 9.48920823
--------------------------------------------------------------------------------------------------------
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 277703. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55172. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 162355. 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 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4761 (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 : 44800
total energy-change (2. order) :-0.2043397E+04 (-0.2342833E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 147,
dipolmoment -62.519194 -99.193656 -29.261004 electrons x Angstroem
Tr[quadrupol] -1378.783971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 425.604645 eV
added-field ion interaction -8559.856722 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -6780.59947687
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -411913.13262101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32423464
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00041189
eigenvalues EBANDS = 4316.01345156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2043.39735972 eV
energy without entropy = -2043.39777161 energy(sigma->0) = -2043.39749701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55088
total energy-change (2. order) :-0.3016667E+04 (-0.2802355E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 147,
dipolmoment -62.519194 -99.193656 -29.261004 electrons x Angstroem
Tr[quadrupol] -1378.783971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 425.604645 eV
added-field ion interaction -8559.856722 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -6780.59947687
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -411913.13262101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32423464
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00061160
eigenvalues EBANDS = 1299.34639710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5060.06421447 eV
energy without entropy = -5060.06482607 energy(sigma->0) = -5060.06441833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 71848
total energy-change (2. order) :-0.3361488E+03 (-0.3150462E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 147,
dipolmoment -62.519194 -99.193656 -29.261004 electrons x Angstroem
Tr[quadrupol] -1378.783971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 425.604645 eV
added-field ion interaction -8559.856722 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -6780.59947687
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -411913.13262101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32423464
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00374690
eigenvalues EBANDS = 963.19444756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5396.21302871 eV
energy without entropy = -5396.21677562 energy(sigma->0) = -5396.21427768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 71200
total energy-change (2. order) :-0.1794628E+02 (-0.1708700E+02)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 147,
dipolmoment -62.519194 -99.193656 -29.261004 electrons x Angstroem
Tr[quadrupol] -1378.783971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 425.604645 eV
added-field ion interaction -8559.856722 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -6780.59947687
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -411913.13262101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32423464
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00547192
eigenvalues EBANDS = 945.24644583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5414.15930542 eV
energy without entropy = -5414.16477734 energy(sigma->0) = -5414.16112939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 75408
total energy-change (2. order) :-0.9522812E+00 (-0.9275398E+00)
number of electron 674.0000004 magnetization 68.5123226
augmentation part 59.1705278 magnetization 60.6432513
DIPCOR: dipole corrections for dipol
direction 1 min pos 115, direction 2 min pos 62, direction 3 min pos 147,
dipolmoment -62.519194 -99.193656 -29.261004 electrons x Angstroem
Tr[quadrupol] -1378.783971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 425.604645 eV
added-field ion interaction -8559.856722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26931E+02 rms(broyden)= 0.26930E+02
rms(prec ) = 0.76230E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -6780.59947687
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -411913.13262101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32423464
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00481738
eigenvalues EBANDS = 944.29481913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5415.11158666 eV
energy without entropy = -5415.11640404 energy(sigma->0) = -5415.11319245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 81714
total energy-change (2. order) : 0.1414177E+04 (-0.2348244E+04)
number of electron 674.0000007 magnetization 61.1509073
augmentation part 103.1394646 magnetization 70.2051103
DIPCOR: dipole corrections for dipol
direction 1 min pos 132, direction 2 min pos 71, direction 3 min pos 185,
dipolmoment 398.777621 34.464545 -290.399667 electrons x Angstroem
Tr[quadrupol] 2695.269794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 7119.091193 eV
added-field ion interaction -52256.477279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18729E+02 rms(broyden)= 0.18729E+02
rms(prec ) = 0.55934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -43783.73348654
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -327897.04359589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.96330675
PAW double counting = 29998.88401939 -28371.96404975
entropy T*S EENTRO = -0.00012763
eigenvalues EBANDS = -44307.18488117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4000.93409850 eV
energy without entropy = -4000.93397086 energy(sigma->0) = -4000.93405595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.4368563E+05 (-0.4740998E+04)
number of electron 674.0000007 magnetization 42.3113692
augmentation part 102.5760098 magnetization 43.2487436
DIPCOR: dipole corrections for dipol
direction 1 min pos 152, direction 2 min pos 82, direction 3 min pos 196,
dipolmoment -149.545639 117.807861 -804.112914 electrons x Angstroem
Tr[quadrupol] 5994.939851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 19830.034670 eV
added-field ion interaction -118471.210520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13403E+02 rms(broyden)= 0.13402E+02
rms(prec ) = 0.45470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
0.8144 1.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -97287.52324997
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -262218.22775187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.25378741
PAW double counting = 29251.87024262 -27675.87721639
entropy T*S EENTRO = -0.00028785
eigenvalues EBANDS = -100048.20907606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47686.56883574 eV
energy without entropy = -47686.56854789 energy(sigma->0) = -47686.56873979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89598
total energy-change (2. order) : 0.1709558E+05 (-0.9000036E+04)
number of electron 674.0000007 magnetization 30.1289372
augmentation part 103.1817310 magnetization 27.7987036
DIPCOR: dipole corrections for dipol
direction 1 min pos 159, direction 2 min pos 87, direction 3 min pos 204,
dipolmoment -712.840702 -91.174566 -1886.772425 electrons x Angstroem
Tr[quadrupol] 15090.575636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 118417.132452 eV
added-field ion interaction -233288.731521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96228E+01 rms(broyden)= 0.96225E+01
rms(prec ) = 0.23821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
2.5895 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -113517.94646977
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -141492.89613779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.42973849
PAW double counting = 41339.76427079 -40193.17432106
entropy T*S EENTRO = 0.00018197
eigenvalues EBANDS = -187197.30998459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30590.98800559 eV
energy without entropy = -30590.98818756 energy(sigma->0) = -30590.98806624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) : 0.3506110E+04 (-0.1561528E+05)
number of electron 674.0000007 magnetization 23.1254297
augmentation part 103.5659700 magnetization 18.6671851
DIPCOR: dipole corrections for dipol
direction 1 min pos 163, direction 2 min pos 89, direction 3 min pos 208,
dipolmoment -658.308488 -6.985392 -2474.894179 electrons x Angstroem
Tr[quadrupol] 21365.864412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 190473.240741 eV
added-field ion interaction -276683.614615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91245E+01 rms(broyden)= 0.91242E+01
rms(prec ) = 0.13962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
3.2077 1.1347 1.1347 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -84856.72127494
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -102777.08834656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.20828063
PAW double counting = 46078.33315294 -45636.31646922
entropy T*S EENTRO = -0.00040188
eigenvalues EBANDS = -250415.43782753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27084.87817019 eV
energy without entropy = -27084.87776830 energy(sigma->0) = -27084.87803623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 89600
total energy-change (2. order) :-0.1211666E+07 (-0.8131522E+04)
number of electron 674.0000004 magnetization 20.3608447
augmentation part 51.2397643 magnetization 25.0501295
DIPCOR: dipole corrections for dipol
direction 1 min pos 165, direction 2 min pos 90, direction 3 min pos 134,
dipolmoment -630.347561 29.295870 -4344.978831 electrons x Angstroem
Tr[quadrupol] -18222.118975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction 559738.089565 eV
added-field ion interaction -1386569.760666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19199E+02 rms(broyden)= 0.19197E+02
rms(prec ) = 0.51404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
3.4510 1.2225 1.2225 0.6509 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = -825478.01850130
Ewald energy TEWEN = 361444.19408305
-Hartree energ DENC = -91919.60172783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.76069495
PAW double counting = 44432.26563695 -43334.41247563
entropy T*S EENTRO = -0.00008379
eigenvalues EBANDS = -732874.94770960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1238750.80944988 eV
energy without entropy = -1238750.80936608 energy(sigma->0) = -1238750.80942195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR in EDDIAG: call to ZHEEV/ZHEEVX/DSYEV/DSYEVX failed! error |
| code was 1 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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