./Stage_1/ATOMS OUTCAR.out output for 776: heter_biocl_ws2
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.02.20 06:24:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 8 cores, 16 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 16
NCORE = 8
SYSTEM = heter_biocl_ws2
PREC = Normal
ENCUT = 520.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 1
EDIFF = 1.0e-06
VOSKOWN = 1
NWRITE = 2
IMIX = 0
NELM = 1
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 1.46 0.99 0.73
NPAR = 128
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE W_sv 04Sep2015
VRHFIN =W : 5p6s5d
LEXCH = PE
EATOM = 1865.5791 eV, 137.1162 Ry
TITEL = PAW_PBE W_sv 04Sep2015
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 183.850; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 223.057; ENMIN = 167.293 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 373.438
DEXC = 0.000
RMAX = 2.565 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.539 radius for radial grids
RDEPT = 2.126 core radius for aug-charge
Atomic configuration
15 entries
n l j E occ.
1 0 0.50 -69465.5834 2.0000
2 0 0.50 -11986.2640 2.0000
2 1 1.50 -10479.8613 6.0000
3 0 0.50 -2759.0756 2.0000
3 1 1.50 -2313.1855 6.0000
3 2 2.50 -1801.1183 10.0000
4 0 0.50 -567.6789 2.0000
4 1 1.50 -421.4692 6.0000
4 2 2.50 -236.3471 10.0000
4 3 3.50 -31.2665 14.0000
5 0 0.50 -77.1084 2.0000
6 0 0.50 -5.1438 1.0000
5 1 1.50 -41.3856 6.0000
5 2 2.50 -3.3185 5.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -77.1084470 23 2.100
0 -5.1437956 23 2.300
1 -41.3855615 23 2.500
1 -2.7211652 23 2.500
2 -3.3185025 23 2.500
2 -1.5965151 23 2.500
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
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 Bi_d 06Sep2000
VRHFIN =Bi:
LEXCH = PE
EATOM = 1959.2045 eV, 143.9975 Ry
TITEL = PAW_PBE Bi_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 208.980; ZVAL = 15.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 3.090; RWIGS = 1.635 wigner-seitz radius (au A)
ENMAX = 242.839; ENMIN = 182.129 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 442.899
DEXC = 0.000
RMAX = 2.551 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.650 radius for radial grids
RDEPT = 2.039 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -90639.6581 2.0000
2 0 0.50 -16282.4666 2.0000
2 1 1.50 -13922.8286 6.0000
3 0 0.50 -3930.4763 2.0000
3 1 1.50 -3256.7013 6.0000
3 2 2.50 -2581.6168 10.0000
4 0 0.50 -902.2614 2.0000
4 1 1.50 -681.5915 6.0000
4 2 2.50 -429.8249 10.0000
4 3 3.50 -152.6004 14.0000
5 0 0.50 -157.7156 2.0000
5 1 1.50 -95.8054 6.0000
5 2 2.50 -27.0806 10.0000
6 0 0.50 -14.4732 2.0000
6 1 1.50 -4.5702 3.0000
5 3 2.50 -2.7212 0.0000
Description
l E TYP RCUT TYP RCUT
2 -27.0805982 23 2.500
2 -1.3605826 23 2.500
0 -14.4732271 23 2.500
0 6.8029130 23 2.500
1 -4.5701651 23 2.500
1 13.6058260 23 2.500
3 -1.3605826 7 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
VRHFIN =Cl: s2p5
LEXCH = PE
EATOM = 409.7259 eV, 30.1140 Ry
TITEL = PAW_PBE Cl 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 35.453; ZVAL = 7.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A)
ENMAX = 262.472; ENMIN = 196.854 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 356.192
DEXC = 0.000
RMAX = 1.945 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.020 radius for radial grids
RDEPT = 1.678 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2751.1850 2.0000
2 0 0.50 -252.6861 2.0000
2 1 1.50 -191.6157 6.0000
3 0 0.50 -20.6916 2.0000
3 1 0.50 -8.5949 5.0000
3 2 1.50 -8.1635 0.0000
Description
l E TYP RCUT TYP RCUT
0 -20.6915656 23 1.900
0 -22.0521482 23 1.900
1 -8.5948577 23 1.900
1 -5.3847331 23 1.900
2 -8.1634956 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
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 W_sv 04Sep2015 :
energy of atom 1 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0016 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0023 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: heter_biocl_ws2
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 0.126 0.422 0.099- 20 2.40 24 2.40 18 2.41 22 2.42 35 2.43 33 2.47 3 3.05 7 3.06
2 0.000 0.173 0.098- 29 2.39 17 2.40 19 2.40 31 2.41 18 2.45 20 2.45 8 3.05 4 3.06
3 0.376 0.422 0.099- 28 2.40 24 2.40 22 2.41 26 2.41 39 2.43 37 2.46 1 3.05 5 3.06
4 0.251 0.172 0.098- 21 2.40 17 2.40 23 2.40 19 2.41 22 2.44 24 2.45 6 3.06 2 3.06
5 0.626 0.423 0.098- 30 2.40 26 2.40 32 2.40 28 2.41 41 2.44 43 2.47 7 3.06 3 3.06
6 0.501 0.173 0.098- 25 2.40 21 2.40 23 2.40 27 2.41 26 2.45 28 2.45 8 3.05 4 3.06
7 0.876 0.423 0.098- 32 2.39 30 2.40 18 2.40 20 2.41 45 2.44 47 2.46 1 3.06 5 3.06
8 0.751 0.173 0.099- 27 2.39 31 2.39 25 2.41 29 2.41 32 2.43 30 2.46 6 3.05 2 3.05
9 0.126 0.922 0.098- 36 2.39 40 2.39 38 2.40 34 2.40 19 2.44 17 2.46 15 3.06 11 3.06
10 0.001 0.671 0.098- 35 2.39 47 2.40 45 2.40 33 2.40 36 2.46 34 2.46 12 3.05 16 3.06
11 0.376 0.922 0.098- 44 2.39 40 2.39 38 2.40 42 2.40 23 2.45 21 2.46 13 3.06 9 3.06
12 0.251 0.671 0.098- 35 2.38 39 2.38 33 2.40 37 2.41 38 2.46 40 2.47 10 3.05 14 3.05
13 0.626 0.921 0.098- 42 2.40 48 2.40 44 2.40 46 2.40 25 2.45 27 2.46 15 3.05 11 3.06
14 0.500 0.671 0.098- 39 2.38 43 2.40 37 2.40 41 2.40 44 2.46 42 2.46 12 3.05 16 3.06
15 0.876 0.922 0.098- 48 2.40 34 2.40 46 2.40 36 2.40 29 2.45 31 2.46 13 3.05 9 3.06
16 0.751 0.671 0.098- 41 2.39 45 2.40 43 2.40 47 2.40 48 2.45 46 2.46 10 3.06 14 3.06
17 0.125 0.087 0.049- 4 2.40 2 2.40 9 2.46
18 0.001 0.337 0.050- 7 2.40 1 2.41 2 2.45
19 0.126 0.087 0.146- 2 2.40 4 2.41 9 2.44
20 0.000 0.337 0.147- 1 2.40 7 2.41 2 2.45
21 0.377 0.087 0.049- 4 2.40 6 2.40 11 2.46
22 0.251 0.337 0.050- 3 2.41 1 2.42 4 2.44
23 0.376 0.088 0.146- 6 2.40 4 2.40 11 2.45
24 0.251 0.335 0.147- 3 2.40 1 2.40 4 2.45
25 0.626 0.087 0.050- 6 2.40 8 2.41 13 2.45
26 0.501 0.337 0.050- 5 2.40 3 2.41 6 2.45
27 0.626 0.086 0.147- 8 2.39 6 2.41 13 2.46
28 0.502 0.337 0.147- 3 2.40 5 2.41 6 2.45
29 0.876 0.087 0.050- 2 2.39 8 2.41 15 2.45
30 0.751 0.338 0.049- 5 2.40 7 2.40 8 2.46
31 0.876 0.086 0.147- 8 2.39 2 2.41 15 2.46
32 0.751 0.338 0.146- 7 2.39 5 2.40 8 2.43
33 0.126 0.587 0.049- 12 2.40 10 2.40 1 2.47
34 0.001 0.837 0.050- 15 2.40 9 2.40 10 2.46
35 0.127 0.587 0.146- 12 2.38 10 2.39 1 2.43
36 0.001 0.838 0.147- 9 2.39 15 2.40 10 2.46
37 0.376 0.587 0.049- 14 2.40 12 2.41 3 2.46
38 0.251 0.838 0.050- 11 2.40 9 2.40 12 2.46
39 0.375 0.587 0.146- 14 2.38 12 2.38 3 2.43
40 0.251 0.838 0.147- 9 2.39 11 2.39 12 2.47
41 0.626 0.588 0.050- 16 2.39 14 2.40 5 2.44
42 0.500 0.837 0.050- 13 2.40 11 2.40 14 2.46
43 0.625 0.587 0.147- 14 2.40 16 2.40 5 2.47
44 0.501 0.838 0.147- 11 2.39 13 2.40 14 2.46
45 0.876 0.588 0.050- 16 2.40 10 2.40 7 2.44
46 0.751 0.836 0.049- 15 2.40 13 2.40 16 2.46
47 0.877 0.587 0.147- 10 2.40 16 2.40 7 2.46
48 0.751 0.837 0.146- 15 2.40 13 2.40 16 2.45
49 0.251 0.111 0.287- 85 2.29 97 2.32 86 2.38 88 2.38
50 0.085 0.278 0.365- 92 2.29 86 2.30 85 2.38 89 2.39
51 0.585 0.112 0.286- 87 2.28 99 2.32 90 2.39 88 2.39
52 0.418 0.278 0.365- 94 2.29 88 2.31 85 2.38 87 2.39
53 0.918 0.112 0.286- 89 2.28 101 2.32 90 2.39 86 2.39
54 0.752 0.278 0.365- 96 2.29 90 2.31 87 2.38 89 2.38
55 0.252 0.445 0.286- 91 2.28 85 2.33 94 2.39 92 2.39
56 0.084 0.610 0.365- 98 2.29 92 2.30 95 2.37 91 2.39
57 0.585 0.445 0.286- 93 2.29 87 2.33 96 2.39 94 2.40
58 0.419 0.610 0.364- 100 2.29 94 2.30 93 2.38 91 2.39
59 0.918 0.445 0.286- 95 2.29 89 2.33 96 2.40 92 2.40
60 0.751 0.610 0.365- 102 2.29 96 2.30 93 2.38 95 2.38
61 0.251 0.778 0.286- 97 2.29 91 2.33 98 2.39 100 2.40
62 0.085 0.943 0.365- 86 2.30 98 2.30 97 2.38 101 2.39
63 0.585 0.778 0.286- 99 2.28 93 2.33 100 2.39 102 2.39
64 0.418 0.943 0.365- 88 2.30 100 2.30 97 2.38 99 2.39
65 0.918 0.778 0.286- 101 2.28 95 2.33 98 2.39 102 2.39
66 0.752 0.943 0.365- 90 2.30 102 2.30 99 2.39 101 2.39
67 0.083 0.271 0.244-
68 0.251 0.109 0.408-
69 0.420 0.271 0.244-
70 0.585 0.110 0.408-
71 0.752 0.272 0.243-
72 0.918 0.110 0.408-
73 0.086 0.601 0.244-
74 0.252 0.444 0.408-
75 0.417 0.601 0.244-
76 0.586 0.443 0.408-
77 0.752 0.601 0.244-
78 0.918 0.443 0.408-
79 0.085 0.936 0.244-
80 0.251 0.777 0.408-
81 0.418 0.936 0.244-
82 0.585 0.778 0.408-
83 0.752 0.932 0.244-
84 0.918 0.778 0.408-
85 0.252 0.277 0.327- 49 2.29 55 2.33 52 2.38 50 2.38
86 0.085 0.110 0.325- 62 2.30 50 2.30 49 2.38 53 2.39
87 0.585 0.276 0.327- 51 2.28 57 2.33 54 2.38 52 2.39
88 0.418 0.110 0.325- 64 2.30 52 2.31 49 2.38 51 2.39
89 0.918 0.276 0.327- 53 2.28 59 2.33 54 2.38 50 2.39
90 0.752 0.110 0.325- 66 2.30 54 2.31 51 2.39 53 2.39
91 0.252 0.609 0.326- 55 2.28 61 2.33 58 2.39 56 2.39
92 0.085 0.443 0.325- 50 2.29 56 2.30 55 2.39 59 2.40
93 0.585 0.609 0.327- 57 2.29 63 2.33 58 2.38 60 2.38
94 0.418 0.443 0.324- 52 2.29 58 2.30 55 2.39 57 2.40
95 0.918 0.609 0.327- 59 2.29 65 2.33 56 2.37 60 2.38
96 0.752 0.443 0.325- 54 2.29 60 2.30 57 2.39 59 2.40
97 0.252 0.942 0.327- 61 2.29 49 2.32 64 2.38 62 2.38
98 0.085 0.776 0.325- 56 2.29 62 2.30 65 2.39 61 2.39
99 0.585 0.943 0.327- 63 2.28 51 2.32 64 2.39 66 2.39
100 0.418 0.776 0.325- 58 2.29 64 2.30 63 2.39 61 2.40
101 0.918 0.943 0.327- 65 2.28 53 2.32 62 2.39 66 2.39
102 0.752 0.776 0.325- 60 2.29 66 2.30 65 2.39 63 2.39
LATTYP: Found a simple orthorhombic cell.
ALAT = 11.3729000000
B/A-ratio = 1.0750204433
C/A-ratio = 2.8565097732
Lattice vectors:
A1 = ( 0.0000000000, -11.3729000000, 0.0000000000)
A2 = ( 12.2261000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4868000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4517.1665
direct lattice vectors reciprocal lattice vectors
12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000
0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000
0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733
length of vectors
12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733
position of ions in fractional coordinates (direct lattice)
0.125804890 0.422306750 0.098795110
0.000438240 0.172739550 0.097940210
0.375585190 0.422178320 0.098746270
0.250941060 0.172490310 0.097583900
0.625849300 0.422803240 0.097745120
0.501384120 0.172717720 0.097995510
0.875859970 0.422916440 0.097961460
0.750836690 0.173048260 0.098723220
0.125770880 0.922057270 0.098382140
0.001308010 0.671234180 0.098384620
0.376024570 0.922071660 0.098332560
0.250772930 0.671378030 0.098047300
0.625963990 0.921455000 0.097843850
0.500273340 0.671111620 0.098442780
0.875680970 0.921509010 0.097827630
0.750808030 0.670778000 0.098490550
0.125209600 0.087233630 0.049437120
0.001263380 0.337307740 0.049505260
0.126050880 0.087447330 0.146456510
0.000185970 0.336845800 0.146864380
0.376572230 0.087082140 0.049487380
0.250973160 0.336985340 0.049562320
0.375789650 0.087570740 0.146455240
0.250989320 0.335460580 0.147132650
0.626229870 0.087117620 0.049693150
0.500573460 0.337192390 0.049511530
0.626023080 0.086385490 0.146672280
0.501680770 0.336832930 0.146869610
0.875651050 0.087196950 0.049702880
0.750907200 0.337650890 0.049384690
0.875770320 0.086397000 0.146685740
0.750978380 0.338085460 0.146359170
0.125639040 0.586737760 0.049342760
0.001271590 0.836777630 0.049582590
0.126820680 0.587299890 0.146303270
0.000642510 0.837728930 0.146630170
0.376365630 0.586637140 0.049331280
0.250900500 0.837960320 0.049574210
0.374959720 0.587166830 0.146333430
0.250925310 0.838184030 0.146844840
0.626068720 0.587705470 0.049765220
0.500497780 0.836717430 0.049595080
0.625003260 0.587411180 0.147201570
0.501170040 0.837519790 0.146617710
0.875895610 0.587706750 0.049729310
0.750922650 0.835875770 0.049413310
0.876768530 0.587402620 0.147219220
0.750940200 0.836944390 0.146363940
0.251484310 0.111244660 0.286965820
0.084982940 0.277858610 0.364744470
0.584733320 0.111562230 0.286306800
0.418273630 0.277964790 0.364738530
0.918348480 0.111519620 0.286321220
0.751557680 0.277631220 0.364592900
0.251578210 0.445418540 0.285911260
0.084456700 0.609886290 0.364513770
0.585062510 0.444769460 0.285745190
0.418587120 0.610013260 0.364475920
0.918229000 0.444672920 0.285785890
0.751480700 0.609783940 0.364676460
0.251331180 0.777822460 0.285691920
0.084992430 0.942714900 0.364790190
0.584801130 0.778363900 0.286326680
0.418057360 0.942737560 0.364750550
0.918190980 0.778236450 0.286349210
0.751511560 0.943457920 0.364696560
0.082851020 0.270539290 0.243708410
0.251356190 0.109398350 0.407763140
0.420201430 0.270549450 0.243677770
0.584760170 0.109642060 0.407935070
0.751511140 0.272466790 0.243169820
0.918051300 0.109636630 0.407937250
0.085687920 0.601283190 0.243871520
0.251691300 0.444114500 0.407752370
0.417208470 0.601311730 0.243804070
0.585519660 0.442733230 0.407743160
0.751557530 0.601129330 0.243927670
0.917888900 0.442584030 0.407714670
0.084886010 0.935780350 0.243612320
0.251387370 0.777146930 0.408010610
0.417936320 0.935704780 0.243558940
0.585436570 0.777740090 0.407876230
0.751530510 0.931996920 0.243942130
0.917831600 0.777717230 0.407891670
0.251657840 0.277231860 0.326747870
0.084841140 0.109941930 0.325018840
0.584819400 0.276225910 0.326512480
0.418139850 0.109910290 0.325012670
0.918318750 0.276167710 0.326520930
0.751517290 0.110017540 0.324516880
0.251584760 0.609242280 0.326461760
0.085024520 0.443241340 0.324521570
0.584918360 0.609079270 0.326695660
0.418129080 0.443266890 0.324490710
0.918217890 0.608982550 0.326731180
0.751580340 0.443166970 0.324564090
0.251565890 0.941564870 0.326586550
0.085035570 0.776216530 0.324571310
0.584737020 0.942591250 0.326553990
0.417967700 0.776319820 0.324519970
0.918360130 0.942578600 0.326528950
0.751616040 0.776192180 0.324875570
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.027264077 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.029309440 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.030781733 0.000000000 0.000000000 1.000000000
Length of vectors
0.027264077 0.029309440 0.030781733
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.027264 0.000000 0.000000 2.000000
0.000000 0.029309 0.000000 2.000000
0.027264 0.029309 0.000000 2.000000
-0.027264 0.029309 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 560
number of dos NEDOS = 301 number of ions NIONS = 102
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 860160
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 87144
dimension x,y,z NGX = 70 NGY = 64 NGZ = 192
dimension x,y,z NGXF= 140 NGYF= 128 NGZF= 384
support grid NGXF= 280 NGYF= 256 NGZF= 768
ions per type = 16 32 18 18 18
NGX,Y,Z is equivalent to a cutoff of 9.52, 9.36, 9.83 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.04, 18.71, 19.65 a.u.
SYSTEM = heter_biocl_ws2
POSCAR = heter_biocl_ws2
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 22.73 21.15 60.40*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 1; NELMIN= 1; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = 0.1E-04 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 = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 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= -0.342E-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 = 183.85 32.07208.98 35.45 16.00
Ionic Valenz
ZVAL = 14.00 6.00 15.00 7.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 1.46 0.99 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 920.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 0 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 = 0.45E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.29 298.86
Fermi-wavevector in a.u.,A,eV,Ry = 0.963198 1.820180 12.622801 0.927750
Thomas-Fermi vector in A = 2.092722
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 100
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4517.17
direct lattice vectors reciprocal lattice vectors
12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000
0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000
0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733
length of vectors
12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.02726408 0.00000000 0.00000000 0.222
0.00000000 0.02930944 0.00000000 0.222
0.02726408 0.02930944 0.00000000 0.222
-0.02726408 0.02930944 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.12580489 0.42230675 0.09879511
0.00043824 0.17273955 0.09794021
0.37558519 0.42217832 0.09874627
0.25094106 0.17249031 0.09758390
0.62584930 0.42280324 0.09774512
0.50138412 0.17271772 0.09799551
0.87585997 0.42291644 0.09796146
0.75083669 0.17304826 0.09872322
0.12577088 0.92205727 0.09838214
0.00130801 0.67123418 0.09838462
0.37602457 0.92207166 0.09833256
0.25077293 0.67137803 0.09804730
0.62596399 0.92145500 0.09784385
0.50027334 0.67111162 0.09844278
0.87568097 0.92150901 0.09782763
0.75080803 0.67077800 0.09849055
0.12520960 0.08723363 0.04943712
0.00126338 0.33730774 0.04950526
0.12605088 0.08744733 0.14645651
0.00018597 0.33684580 0.14686438
0.37657223 0.08708214 0.04948738
0.25097316 0.33698534 0.04956232
0.37578965 0.08757074 0.14645524
0.25098932 0.33546058 0.14713265
0.62622987 0.08711762 0.04969315
0.50057346 0.33719239 0.04951153
0.62602308 0.08638549 0.14667228
0.50168077 0.33683293 0.14686961
0.87565105 0.08719695 0.04970288
0.75090720 0.33765089 0.04938469
0.87577032 0.08639700 0.14668574
0.75097838 0.33808546 0.14635917
0.12563904 0.58673776 0.04934276
0.00127159 0.83677763 0.04958259
0.12682068 0.58729989 0.14630327
0.00064251 0.83772893 0.14663017
0.37636563 0.58663714 0.04933128
0.25090050 0.83796032 0.04957421
0.37495972 0.58716683 0.14633343
0.25092531 0.83818403 0.14684484
0.62606872 0.58770547 0.04976522
0.50049778 0.83671743 0.04959508
0.62500326 0.58741118 0.14720157
0.50117004 0.83751979 0.14661771
0.87589561 0.58770675 0.04972931
0.75092265 0.83587577 0.04941331
0.87676853 0.58740262 0.14721922
0.75094020 0.83694439 0.14636394
0.25148431 0.11124466 0.28696582
0.08498294 0.27785861 0.36474447
0.58473332 0.11156223 0.28630680
0.41827363 0.27796479 0.36473853
0.91834848 0.11151962 0.28632122
0.75155768 0.27763122 0.36459290
0.25157821 0.44541854 0.28591126
0.08445670 0.60988629 0.36451377
0.58506251 0.44476946 0.28574519
0.41858712 0.61001326 0.36447592
0.91822900 0.44467292 0.28578589
0.75148070 0.60978394 0.36467646
0.25133118 0.77782246 0.28569192
0.08499243 0.94271490 0.36479019
0.58480113 0.77836390 0.28632668
0.41805736 0.94273756 0.36475055
0.91819098 0.77823645 0.28634921
0.75151156 0.94345792 0.36469656
0.08285102 0.27053929 0.24370841
0.25135619 0.10939835 0.40776314
0.42020143 0.27054945 0.24367777
0.58476017 0.10964206 0.40793507
0.75151114 0.27246679 0.24316982
0.91805130 0.10963663 0.40793725
0.08568792 0.60128319 0.24387152
0.25169130 0.44411450 0.40775237
0.41720847 0.60131173 0.24380407
0.58551966 0.44273323 0.40774316
0.75155753 0.60112933 0.24392767
0.91788890 0.44258403 0.40771467
0.08488601 0.93578035 0.24361232
0.25138737 0.77714693 0.40801061
0.41793632 0.93570478 0.24355894
0.58543657 0.77774009 0.40787623
0.75153051 0.93199692 0.24394213
0.91783160 0.77771723 0.40789167
0.25165784 0.27723186 0.32674787
0.08484114 0.10994193 0.32501884
0.58481940 0.27622591 0.32651248
0.41813985 0.10991029 0.32501267
0.91831875 0.27616771 0.32652093
0.75151729 0.11001754 0.32451688
0.25158476 0.60924228 0.32646176
0.08502452 0.44324134 0.32452157
0.58491836 0.60907927 0.32669566
0.41812908 0.44326689 0.32449071
0.91821789 0.60898255 0.32673118
0.75158034 0.44316697 0.32456409
0.25156589 0.94156487 0.32658655
0.08503557 0.77621653 0.32457131
0.58473702 0.94259125 0.32655399
0.41796770 0.77631982 0.32451997
0.91836013 0.94257860 0.32652895
0.75161604 0.77619218 0.32487557
position of ions in cartesian coordinates (Angst):
1.53810317 4.80285244 3.20953698
0.00535797 1.96454963 3.18176401
4.59194209 4.80139182 3.20795032
3.06803049 1.96171505 3.17018864
7.65169613 4.80849897 3.17542616
6.12997239 1.96430136 3.18356053
10.70835158 4.80978638 3.18245436
9.17980446 1.96806056 3.20720150
1.53768736 10.48646513 3.19612091
0.01599186 7.63387921 3.19620147
4.59731400 10.48662878 3.19451021
3.06597492 7.63551520 3.18524303
7.65309834 10.47961557 3.17863359
6.11639188 7.63248534 3.19809091
10.70616311 10.48022982 3.17810665
9.17945406 7.62869112 3.19964280
1.53082509 0.99209935 1.60605383
0.01544621 3.83616720 1.60826748
1.54111066 0.99452974 4.75790335
0.00227369 3.83091360 4.77115374
4.60400974 0.99037647 1.60768662
3.06842295 3.83250057 1.61012118
4.59444184 0.99593327 4.75786209
3.06862053 3.81515963 4.77986897
7.65634901 0.99077998 1.61437143
6.12006118 3.83485533 1.60847117
7.65382078 0.98245354 4.76491303
6.13359926 3.83076723 4.77132365
10.70579730 0.99168219 1.61468752
9.18066652 3.84006981 1.60435055
10.70725551 0.98258444 4.76535030
9.18153677 3.84501213 4.75474108
1.53607547 6.67290987 1.60298838
0.01554659 9.51658831 1.61077968
1.55052232 6.67930292 4.75292507
0.00785539 9.52740735 4.76354501
4.60148383 6.67176553 1.60261543
3.06753460 9.53003892 1.61050745
4.58429503 6.67778964 4.75390487
3.06783793 9.53258315 4.77051895
7.65437878 6.68391554 1.61671275
6.11913591 9.51590366 1.61118544
7.64135236 6.68056861 4.78210796
6.12735503 9.52502882 4.76314022
10.70878732 6.68393010 1.61554615
9.18085541 9.50633154 1.60528032
10.71945972 6.68047126 4.78268136
9.18106998 9.51848485 4.75489605
3.07467232 1.26517439 9.32260120
1.03900992 3.16005819 11.84938065
7.14900804 1.26878609 9.30119175
5.11385523 3.16126576 11.84918768
11.22782035 1.26830149 9.30166021
9.18861935 3.15747210 11.84445662
3.07582035 5.06570051 9.28834192
1.03257606 6.93617579 11.84188594
7.15303275 5.05831859 9.28294684
5.11768799 6.93761980 11.84065632
11.22635958 5.05722065 9.28426905
9.18767819 6.93501177 11.84717122
3.07280014 8.84609706 9.28121627
1.03912595 10.72140229 11.85086594
7.14983710 8.85225480 9.30183759
5.11121109 10.72166000 11.84957817
11.22589474 8.85080532 9.30256952
9.18805548 10.72985258 11.84782421
1.01294486 3.07681629 7.91730637
3.07310591 1.24417649 13.24691958
5.13742470 3.07693184 7.91631098
7.14933631 1.24694818 13.25250503
9.18805035 3.09873756 7.89980931
11.22418700 1.24688643 13.25257585
1.04762908 6.83833359 7.92260530
3.07720300 5.05086980 13.24656969
5.10083248 6.83865817 7.92041406
7.15862192 5.03516075 13.24627049
9.18861752 6.83658376 7.92442943
11.22220148 5.03346391 13.24534494
1.03782485 10.64253634 7.91418472
3.07348712 8.83841432 13.25495908
5.10973124 10.64167689 7.91245057
7.15760605 8.84516027 13.25059351
9.18828717 10.59950777 7.92489919
11.22150092 8.84490029 13.25109510
3.07679392 3.15293022 10.61499270
1.03727626 1.25035858 10.55882205
7.15006047 3.14148965 10.60734564
5.11221962 1.24999874 10.55862161
11.22745687 3.14082775 10.60762015
9.18812554 1.25121848 10.54251498
3.07590043 6.92885153 10.60569790
1.03951828 5.04093944 10.54266734
7.15127036 6.92699763 10.61329657
5.11208794 5.04123001 10.54166480
11.22622374 6.92589764 10.61445050
9.18889639 5.04009363 10.54404868
3.07566973 10.70832311 10.60975193
1.03965338 8.82783297 10.54428323
7.14905328 10.71999603 10.60869416
5.11011490 8.82900768 10.54261536
11.22796279 10.71985216 10.60788069
9.18933287 8.82755604 10.55416767
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 121563
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 121640
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 121712
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 121580
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 121580
maximum and minimum number of plane-waves per node : 15263 15145
maximum number of plane-waves: 121712
maximum index in each direction:
IXMAX= 23 IYMAX= 21 IZMAX= 60
IXMIN= -23 IYMIN= -21 IZMIN= -60
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 250 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 179112. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 79693. kBytes
fftplans : 13791. kBytes
grid : 12329. kBytes
one-center: 202. kBytes
wavefun : 43097. kBytes
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 920.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2817 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6544
total energy-change (2. order) : 0.1014536E+05 (-0.4473947E+05)
number of electron 920.0000000 magnetization
augmentation part 920.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.85434888
Ewald energy TEWEN = 444054.92728282
-Hartree energ DENC = -524435.60700495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3059.55970694
PAW double counting = 72624.08938753 -71663.76184349
entropy T*S EENTRO = -0.04083326
eigenvalues EBANDS = -3960.24444042
atomic energy EATOM = 89130.58601533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10145.36261939 eV
energy without entropy = 10145.40345265 energy(sigma->0) = 10145.38303602
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215
(the norm of the test charge is 1.0000)
1 -71.0260 2 -71.0273 3 -71.0261 4 -71.0286 5 -71.0317
6 -71.0284 7 -71.0322 8 -71.0271 9 -71.0285 10 -71.0333
11 -71.0291 12 -71.0330 13 -71.0286 14 -71.0337 15 -71.0286
16 -71.0310 17 -93.7231 18 -93.7187 19 -93.7272 20 -93.7291
21 -93.7267 22 -93.7143 23 -93.7286 24 -93.7212 25 -93.7247
26 -93.7226 27 -93.7286 28 -93.7219 29 -93.7262 30 -93.7197
31 -93.7251 32 -93.7588 33 -93.7105 34 -93.7213 35 -93.7955
36 -93.7370 37 -93.7083 38 -93.7142 39 -93.7926 40 -93.7252
41 -93.7500 42 -93.7222 43 -93.7188 44 -93.7383 45 -93.7450
46 -93.7209 47 -93.7210 48 -93.7466 49-110.3384 50-110.3382
51-110.3373 52-110.3381 53-110.3374 54-110.3385 55-110.3387
56-110.3392 57-110.3371 58-110.3391 59-110.3373 60-110.3390
61-110.3367 62-110.3380 63-110.3389 64-110.3382 65-110.3390
66-110.3380 67 -97.1505 68 -97.1334 69 -97.1500 70 -97.1312
71 -97.1481 72 -97.1313 73 -97.1611 74 -97.1374 75 -97.1600
76 -97.1390 77 -97.1578 78 -97.1392 79 -97.1507 80 -97.1334
81 -97.1498 82 -97.1355 83 -97.1566 84 -97.1353 85 -80.2623
86 -80.2640 87 -80.2605 88 -80.2624 89 -80.2607 90 -80.2583
91 -80.2573 92 -80.2737 93 -80.2606 94 -80.2718 95 -80.2605
96 -80.2716 97 -80.2687 98 -80.2710 99 -80.2704 100 -80.2694
101 -80.2694 102 -80.2715
E-fermi : 14.3150 XC(G=0): -4.8851 alpha+bet : -5.0783
Fermi energy: 14.3150172660
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -63.1838 2.00000
2 -60.9913 2.00000
3 -58.7270 2.00000
4 -58.5097 2.00000
5 -57.4771 2.00000
6 -57.1177 2.00000
7 -56.4334 2.00000
8 -56.0048 2.00000
9 -55.1188 2.00000
10 -54.5201 2.00000
11 -53.7722 2.00000
12 -53.1341 2.00000
13 -52.8911 2.00000
14 -52.3464 2.00000
15 -52.1524 2.00000
16 -50.9948 2.00000
17 -30.6652 2.00000
18 -30.3783 2.00000
19 -29.8016 2.00000
20 -29.5741 2.00000
21 -29.3094 2.00000
22 -29.0103 2.00000
23 -28.6453 2.00000
24 -28.5017 2.00000
25 -28.3576 2.00000
26 -28.2687 2.00000
27 -28.0812 2.00000
28 -28.0310 2.00000
29 -27.8328 2.00000
30 -27.7195 2.00000
31 -27.6238 2.00000
32 -27.5716 2.00000
33 -27.3952 2.00000
34 -27.2953 2.00000
35 -27.2199 2.00000
36 -27.1363 2.00000
37 -26.9504 2.00000
38 -26.8229 2.00000
39 -26.7061 2.00000
40 -26.6242 2.00000
41 -26.5412 2.00000
42 -26.5103 2.00000
43 -26.3758 2.00000
44 -26.2957 2.00000
45 -26.2413 2.00000
46 -26.1520 2.00000
47 -26.0514 2.00000
48 -25.9185 2.00000
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50 -25.6921 2.00000
51 -25.6050 2.00000
52 -25.4805 2.00000
53 -25.3412 2.00000
54 -25.2687 2.00000
55 -25.2129 2.00000
56 -25.0771 2.00000
57 -24.8878 2.00000
58 -24.8407 2.00000
59 -24.7127 2.00000
60 -24.5186 2.00000
61 -24.4341 2.00000
62 -24.1771 2.00000
63 -24.0495 2.00000
64 -23.8749 2.00000
65 -14.7153 2.00000
66 -14.6302 2.00000
67 -14.4656 2.00000
68 -14.2675 2.00000
69 -14.0966 2.00000
70 -13.9973 2.00000
71 -13.8018 2.00000
72 -13.7002 2.00000
73 -13.5433 2.00000
74 -13.4394 2.00000
75 -13.2854 2.00000
76 -13.2545 2.00000
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79 -12.9214 2.00000
80 -12.8752 2.00000
81 -12.8678 2.00000
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83 -12.7189 2.00000
84 -12.6544 2.00000
85 -12.6063 2.00000
86 -12.5497 2.00000
87 -12.4790 2.00000
88 -12.4160 2.00000
89 -12.3689 2.00000
90 -12.3059 2.00000
91 -12.2939 2.00000
92 -12.2072 2.00000
93 -12.1855 2.00000
94 -12.1448 2.00000
95 -12.1163 2.00000
96 -12.0959 2.00000
97 -12.0379 2.00000
98 -12.0032 2.00000
99 -11.9391 2.00000
100 -11.8980 2.00000
101 -11.8592 2.00000
102 -11.8052 2.00000
103 -11.7794 2.00000
104 -11.7079 2.00000
105 -11.6718 2.00000
106 -11.6366 2.00000
107 -11.6205 2.00000
108 -11.6038 2.00000
109 -11.5619 2.00000
110 -11.4930 2.00000
111 -11.4697 2.00000
112 -11.4197 2.00000
113 -11.3724 2.00000
114 -11.3282 2.00000
115 -11.3095 2.00000
116 -11.2575 2.00000
117 -11.2026 2.00000
118 -11.1383 2.00000
119 -11.1102 2.00000
120 -11.0714 2.00000
121 -11.0114 2.00000
122 -10.9908 2.00000
123 -10.9497 2.00000
124 -10.9260 2.00000
125 -10.8647 2.00000
126 -10.8290 2.00000
127 -10.7889 2.00000
128 -10.7307 2.00000
129 -10.6933 2.00000
130 -10.6556 2.00000
131 -10.5975 2.00000
132 -10.5728 2.00000
133 -10.5379 2.00000
134 -10.4656 2.00000
135 -10.4280 2.00000
136 -10.3904 2.00000
137 -10.3689 2.00000
138 -10.3168 2.00000
139 -10.2840 2.00000
140 -10.2215 2.00000
141 -10.1341 2.00000
142 -10.0866 2.00000
143 -10.0468 2.00000
144 -10.0233 2.00000
145 -9.9588 2.00000
146 -9.9186 2.00000
147 -9.8537 2.00000
148 -9.8362 2.00000
149 -9.7972 2.00000
150 -9.7684 2.00000
151 -9.6986 2.00000
152 -9.6602 2.00000
153 -9.6205 2.00000
154 -9.5117 2.00000
155 -9.4778 2.00000
156 -9.4305 2.00000
157 -9.3601 2.00000
158 -9.3207 2.00000
159 -9.2850 2.00000
160 -9.1645 2.00000
161 -9.1462 2.00000
162 -9.0526 2.00000
163 -8.9795 2.00000
164 -8.8453 2.00000
165 -8.8150 2.00000
166 -8.6285 2.00000
167 -8.5609 2.00000
168 -8.5331 2.00000
169 -8.4216 2.00000
170 -8.2645 2.00000
171 -8.1673 2.00000
172 -7.7931 2.00000
173 -7.6410 2.00000
174 -7.3034 2.00000
175 -7.1781 2.00000
176 -7.0523 2.00000
177 -6.8928 2.00000
178 -6.7366 2.00000
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180 -6.4203 2.00000
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183 -6.0595 2.00000
184 -5.9748 2.00000
185 -5.8510 2.00000
186 -5.7324 2.00000
187 -5.6413 2.00000
188 -5.5635 2.00000
189 -5.4512 2.00000
190 -5.3598 2.00000
191 -5.1931 2.00000
192 -5.0834 2.00000
193 -5.0440 2.00000
194 -4.8643 2.00000
195 -4.7876 2.00000
196 -4.7522 2.00000
197 -4.5901 2.00000
198 -4.5504 2.00000
199 -4.4514 2.00000
200 -4.4109 2.00000
201 -4.2749 2.00000
202 -4.1542 2.00000
203 -4.1075 2.00000
204 -3.9863 2.00000
205 -3.8024 2.00000
206 -3.7669 2.00000
207 -3.5780 2.00000
208 -3.5542 2.00000
209 -3.4341 2.00000
210 -3.3605 2.00000
211 -3.1953 2.00000
212 -3.0950 2.00000
213 -2.9818 2.00000
214 -2.9354 2.00000
215 -2.7637 2.00000
216 -2.6848 2.00000
217 -2.6197 2.00000
218 -2.5738 2.00000
219 -2.4390 2.00000
220 -2.3368 2.00000
221 -2.2412 2.00000
222 -2.2055 2.00000
223 -2.0385 2.00000
224 -1.9074 2.00000
225 -1.7671 2.00000
226 -1.6819 2.00000
227 -1.5221 2.00000
228 -1.4691 2.00000
229 -1.3189 2.00000
230 -1.2988 2.00000
231 -1.0949 2.00000
232 -1.0152 2.00000
233 -0.9458 2.00000
234 -0.8385 2.00000
235 -0.7287 2.00000
236 -0.5885 2.00000
237 -0.5043 2.00000
238 -0.3798 2.00000
239 -0.3489 2.00000
240 -0.2303 2.00000
241 -0.1517 2.00000
242 -0.0682 2.00000
243 0.0173 2.00000
244 0.0706 2.00000
245 0.1082 2.00000
246 0.1739 2.00000
247 0.3089 2.00000
248 0.4103 2.00000
249 0.4653 2.00000
250 0.5360 2.00000
251 0.5921 2.00000
252 0.7001 2.00000
253 0.7976 2.00000
254 0.8799 2.00000
255 0.9439 2.00000
256 0.9640 2.00000
257 1.1250 2.00000
258 1.1757 2.00000
259 1.3152 2.00000
260 1.3687 2.00000
261 1.4426 2.00000
262 1.5180 2.00000
263 1.5757 2.00000
264 1.6479 2.00000
265 1.6976 2.00000
266 1.7310 2.00000
267 1.8146 2.00000
268 1.8960 2.00000
269 1.9166 2.00000
270 2.1107 2.00000
271 2.1610 2.00000
272 2.2675 2.00000
273 2.3243 2.00000
274 2.3794 2.00000
275 2.4677 2.00000
276 2.5411 2.00000
277 2.6336 2.00000
278 2.7132 2.00000
279 2.7606 2.00000
280 2.7999 2.00000
281 2.8438 2.00000
282 2.9293 2.00000
283 2.9545 2.00000
284 3.1102 2.00000
285 3.1713 2.00000
286 3.2380 2.00000
287 3.2610 2.00000
288 3.3272 2.00000
289 3.4763 2.00000
290 3.4980 2.00000
291 3.5620 2.00000
292 3.6733 2.00000
293 3.7681 2.00000
294 3.8481 2.00000
295 3.8654 2.00000
296 3.9589 2.00000
297 4.0985 2.00000
298 4.1255 2.00000
299 4.2516 2.00000
300 4.3171 2.00000
301 4.3714 2.00000
302 4.4521 2.00000
303 4.5263 2.00000
304 4.6204 2.00000
305 4.7209 2.00000
306 4.7701 2.00000
307 4.8149 2.00000
308 4.9229 2.00000
309 4.9394 2.00000
310 5.0356 2.00000
311 5.1082 2.00000
312 5.1823 2.00000
313 5.2495 2.00000
314 5.2837 2.00000
315 5.3363 2.00000
316 5.4611 2.00000
317 5.5113 2.00000
318 5.6771 2.00000
319 5.7150 2.00000
320 5.7487 2.00000
321 5.7764 2.00000
322 5.8627 2.00000
323 5.9413 2.00000
324 6.0665 2.00000
325 6.0872 2.00000
326 6.1575 2.00000
327 6.2057 2.00000
328 6.3101 2.00000
329 6.4205 2.00000
330 6.4437 2.00000
331 6.5546 2.00000
332 6.5918 2.00000
333 6.6977 2.00000
334 6.7991 2.00000
335 6.8280 2.00000
336 6.9168 2.00000
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338 7.0941 2.00000
339 7.1550 2.00000
340 7.1857 2.00000
341 7.2495 2.00000
342 7.3534 2.00000
343 7.4231 2.00000
344 7.4622 2.00000
345 7.5374 2.00000
346 7.5913 2.00000
347 7.7150 2.00000
348 7.7941 2.00000
349 7.8427 2.00000
350 7.8710 2.00000
351 7.9500 2.00000
352 7.9766 2.00000
353 8.0730 2.00000
354 8.1206 2.00000
355 8.1879 2.00000
356 8.2755 2.00000
357 8.3260 2.00000
358 8.4632 2.00000
359 8.4892 2.00000
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361 8.6213 2.00000
362 8.6834 2.00000
363 8.7653 2.00000
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365 8.8991 2.00000
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368 9.0829 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -29.39229
E6 (eV) : -16.6709
E8 (eV) : -12.7214
% E8 : 43.28
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4517.17
direct lattice vectors reciprocal lattice vectors
12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000
0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000
0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733
length of vectors
12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.846E+00 0.180E+01 0.163E+04 0.218E+01 0.943E+01 -.248E+04 -.982E-01 -.217E+00 -.431E+00 -.110E+01 -.833E+01 0.856E+03
-.146E+01 0.131E+01 0.165E+04 0.482E+00 0.111E+02 -.251E+04 0.125E+00 -.117E+01 -.987E-01 0.122E+01 -.934E+01 0.857E+03
-.129E+01 0.251E+00 0.163E+04 -.479E+00 0.103E+02 -.249E+04 0.607E+00 0.148E+00 0.252E+00 0.168E+01 -.779E+01 0.854E+03
0.132E+01 0.177E+01 0.166E+04 -.736E+00 0.111E+02 -.252E+04 -.141E+00 -.825E+00 0.742E+00 -.759E+00 -.975E+01 0.863E+03
0.980E+00 -.228E+01 0.166E+04 -.344E+01 0.126E+02 -.252E+04 -.464E+00 -.194E+00 0.571E-01 0.190E+01 -.720E+01 0.863E+03
0.170E+01 -.156E+01 0.165E+04 -.453E+00 0.113E+02 -.251E+04 -.627E+00 -.130E+01 0.366E+00 -.993E+00 -.706E+01 0.857E+03
-.163E+01 -.296E+01 0.165E+04 0.293E+01 0.121E+02 -.251E+04 -.229E+00 -.942E+00 -.131E+00 -.148E+01 -.653E+01 0.862E+03
-.166E+01 -.131E+00 0.163E+04 0.520E+00 0.961E+01 -.249E+04 0.114E+00 -.525E+00 0.138E+01 0.558E+00 -.673E+01 0.853E+03
-.587E+00 -.115E+02 0.164E+04 0.812E+00 0.191E+02 -.250E+04 0.761E+00 -.861E+00 -.416E+00 -.133E+00 -.465E+01 0.855E+03
-.669E+00 -.156E+02 0.164E+04 -.228E+01 0.269E+02 -.250E+04 -.897E+00 -.434E+00 0.106E+00 0.190E+01 -.742E+01 0.859E+03
-.139E+01 -.869E+01 0.164E+04 -.109E+01 0.186E+02 -.250E+04 -.326E-01 0.200E+00 0.126E+00 0.153E+01 -.627E+01 0.857E+03
-.155E+01 -.182E+02 0.165E+04 0.841E+00 0.296E+02 -.252E+04 -.746E+00 0.452E+00 -.116E+00 0.450E-01 -.722E+01 0.865E+03
0.376E+01 -.909E+01 0.166E+04 -.219E-01 0.203E+02 -.252E+04 0.122E+01 -.595E+00 0.502E+00 -.287E+01 -.775E+01 0.860E+03
-.464E+01 -.164E+02 0.164E+04 0.233E+01 0.265E+02 -.250E+04 0.417E+00 -.986E+00 -.125E+00 0.201E+01 -.660E+01 0.859E+03
-.152E+01 -.824E+01 0.165E+04 0.557E+00 0.206E+02 -.252E+04 0.169E+00 0.134E+00 -.115E+01 0.143E+01 -.787E+01 0.860E+03
0.839E+00 -.106E+02 0.163E+04 0.176E+00 0.252E+02 -.249E+04 -.563E-01 0.439E+00 -.150E+01 -.120E+01 -.102E+02 0.856E+03
0.471E+01 0.115E+02 0.129E+04 -.398E+00 -.112E+02 -.191E+04 -.351E+00 -.638E+00 -.131E+01 -.299E+01 -.109E+01 0.595E+03
-.343E+00 0.954E+01 0.129E+04 0.176E+01 -.767E+01 -.191E+04 -.524E+00 -.444E+00 -.649E+00 -.420E+00 -.202E+01 0.597E+03
-.420E+01 0.602E+01 0.122E+03 0.193E+01 -.668E+01 -.236E+03 0.158E+01 -.451E-02 0.152E+01 0.589E-01 -.458E+00 0.137E+03
0.130E+00 0.805E+01 0.120E+03 -.405E+01 -.977E+01 -.234E+03 0.582E+00 0.454E+00 0.962E+00 0.241E+01 -.120E+00 0.138E+03
-.183E+01 0.941E+01 0.129E+04 0.578E+00 -.108E+02 -.191E+04 0.284E+00 -.382E+00 -.551E+00 0.436E+00 0.285E+00 0.598E+03
-.309E+00 0.543E+01 0.129E+04 -.581E+00 -.468E+01 -.191E+04 -.430E-01 -.287E+00 -.648E+00 0.420E+00 -.126E+01 0.597E+03
0.254E+01 0.729E+01 0.123E+03 -.217E+01 -.720E+01 -.236E+03 -.399E+00 -.499E+00 0.126E+01 0.372E+00 -.486E+00 0.137E+03
0.119E+01 0.103E+02 0.118E+03 -.290E+00 -.116E+02 -.228E+03 -.472E-01 -.260E-01 0.757E+00 -.525E+00 -.208E+00 0.134E+03
-.144E+01 0.718E+01 0.129E+04 0.260E+01 -.868E+01 -.191E+04 -.151E+00 -.233E+00 -.129E+01 -.695E+00 0.403E+00 0.596E+03
0.244E+01 0.728E+01 0.129E+04 -.255E+01 -.800E+01 -.191E+04 -.391E+00 -.246E+00 -.695E-02 0.198E+00 -.270E+00 0.598E+03
0.471E+00 0.792E+01 0.121E+03 -.317E+01 -.111E+02 -.231E+03 0.563E+00 -.733E-01 0.103E+01 0.139E+01 0.140E+01 0.134E+03
-.316E+01 0.820E+01 0.120E+03 0.441E+01 -.860E+01 -.235E+03 0.385E+00 0.236E+00 0.125E+01 -.134E+01 -.697E+00 0.138E+03
-.248E+01 0.715E+01 0.129E+04 -.277E+01 -.859E+01 -.191E+04 0.155E+00 0.536E+00 -.127E+01 0.351E+01 -.370E+00 0.593E+03
0.609E+00 0.109E+02 0.129E+04 0.782E+00 -.127E+02 -.191E+04 -.324E+00 -.515E+00 -.144E+01 -.611E+00 0.525E+00 0.598E+03
0.281E-01 0.835E+01 0.120E+03 0.344E+01 -.109E+02 -.231E+03 -.647E+00 -.453E+00 0.895E+00 -.169E+01 0.123E+01 0.135E+03
0.197E+01 0.613E+01 0.120E+03 -.814E+00 -.596E+01 -.240E+03 -.528E+00 -.671E-01 0.223E+01 -.449E+00 -.614E+00 0.143E+03
0.450E+00 0.607E+01 0.129E+04 0.475E+00 -.909E+01 -.191E+04 -.347E+00 -.393E+00 -.126E+00 -.474E+00 0.162E+01 0.599E+03
-.593E+00 0.234E+01 0.129E+04 0.123E+01 -.871E+01 -.191E+04 -.717E+00 -.822E+00 -.922E+00 0.327E+00 0.506E+01 0.594E+03
0.520E+00 0.318E+01 0.117E+03 0.228E+01 -.645E+01 -.238E+03 -.779E+00 0.221E+00 0.203E+01 -.168E+01 0.137E+01 0.143E+03
0.822E+00 0.460E+01 0.121E+03 -.399E+01 -.907E+01 -.234E+03 -.417E+00 -.156E+00 0.158E+01 0.314E+01 0.266E+01 0.136E+03
0.598E-01 0.711E+01 0.129E+04 -.660E+00 -.873E+01 -.191E+04 -.161E+00 -.610E+00 -.904E+00 0.926E+00 0.800E+00 0.598E+03
0.197E+01 0.283E+01 0.129E+04 -.101E+00 -.849E+01 -.191E+04 -.372E+00 0.242E+00 -.759E+00 -.100E+01 0.359E+01 0.597E+03
-.137E+01 0.293E+01 0.118E+03 -.253E+01 -.675E+01 -.238E+03 0.143E+01 0.620E+00 0.248E+01 0.198E+01 0.165E+01 0.142E+03
0.154E+01 0.726E+01 0.121E+03 0.211E+00 -.104E+02 -.231E+03 -.734E+00 -.979E+00 0.105E+01 -.665E+00 0.256E+01 0.134E+03
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0.273E+01 0.552E+01 0.129E+04 -.102E+01 -.921E+01 -.191E+04 -.626E+00 0.289E-01 -.994E+00 -.494E+00 0.211E+01 0.597E+03
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0.669E+00 0.455E+01 0.120E+03 0.373E+01 -.884E+01 -.234E+03 -.905E+00 -.120E+00 0.220E+01 -.276E+01 0.232E+01 0.137E+03
0.133E+01 0.374E+01 0.129E+04 0.828E+00 -.579E+01 -.191E+04 -.266E+00 -.389E+00 -.885E+00 -.149E+01 0.124E+01 0.598E+03
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0.153E+01 0.568E+01 0.118E+03 0.195E+01 -.762E+01 -.229E+03 -.543E+00 -.103E+00 0.446E+00 -.241E+01 0.455E+00 0.135E+03
0.804E+00 0.454E+01 0.123E+03 -.579E-01 -.823E+01 -.239E+03 -.234E+00 0.113E+00 0.116E+01 -.412E+00 0.190E+01 0.139E+03
-.175E+01 0.209E+01 -.418E+03 0.263E+00 -.934E+01 0.633E+03 0.105E-01 0.146E+00 0.422E+01 0.131E+01 0.605E+01 -.237E+03
-.408E+00 -.234E+01 -.247E+04 -.196E+00 -.558E+01 0.381E+04 -.233E+00 0.828E+00 -.392E+01 0.413E+00 0.658E+01 -.132E+04
-.147E+00 0.424E+01 -.409E+03 0.147E+01 -.173E+02 0.617E+03 0.303E+00 0.292E+00 0.376E+01 -.158E+01 0.116E+02 -.230E+03
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0.312E+01 0.434E+01 -.409E+03 -.220E+01 -.171E+02 0.617E+03 -.397E+00 0.104E+00 0.455E+01 -.292E+00 0.113E+02 -.231E+03
0.345E+00 0.185E+01 -.246E+04 -.228E+00 -.824E+01 0.381E+04 0.400E+00 -.204E+00 -.487E+01 -.378E+00 0.576E+01 -.132E+04
0.350E+00 0.129E+02 -.406E+03 0.119E+00 -.248E+02 0.609E+03 -.381E+00 0.429E-01 0.489E+01 -.359E+00 0.104E+02 -.227E+03
-.203E+01 0.132E+01 -.247E+04 0.244E+01 0.337E+01 0.381E+04 -.568E-01 -.617E+00 -.450E+01 -.931E-01 -.394E+01 -.132E+04
0.242E+00 0.867E+01 -.402E+03 -.177E+01 -.135E+02 0.609E+03 -.196E+00 0.418E+00 0.383E+01 0.193E+01 0.394E+01 -.229E+03
0.309E+01 -.239E+01 -.247E+04 -.160E+01 0.346E+01 0.381E+04 -.366E+00 0.305E+00 -.468E+01 -.945E+00 -.166E+01 -.132E+04
0.274E+00 0.956E+01 -.404E+03 0.801E+00 -.135E+02 0.610E+03 -.341E-02 -.386E+00 0.431E+01 -.103E+01 0.353E+01 -.229E+03
0.162E+01 0.333E+01 -.247E+04 0.440E-01 0.235E+01 0.381E+04 -.430E+00 0.103E-01 -.469E+01 -.132E+01 -.549E+01 -.132E+04
-.111E+01 0.130E+00 -.401E+03 0.628E+00 -.705E+01 0.603E+03 0.407E+00 0.267E+00 0.479E+01 0.322E-01 0.509E+01 -.225E+03
-.402E+00 -.340E+01 -.247E+04 -.516E+00 0.450E+01 0.381E+04 -.701E+00 0.527E+00 -.403E+01 0.121E+01 -.164E+01 -.131E+04
0.205E+01 0.532E+01 -.408E+03 -.111E+01 -.124E+02 0.619E+03 -.109E+00 0.151E+00 0.401E+01 -.990E+00 0.538E+01 -.233E+03
0.707E+00 -.209E+01 -.247E+04 0.592E+00 0.417E+01 0.381E+04 -.325E+00 -.570E+00 -.422E+01 -.911E+00 -.142E+01 -.131E+04
-.459E+01 0.308E+01 -.410E+03 0.101E+01 -.122E+02 0.619E+03 0.526E+00 0.251E+00 0.389E+01 0.273E+01 0.683E+01 -.232E+03
0.183E+01 -.663E+01 -.247E+04 -.400E-01 0.676E+01 0.381E+04 -.436E+00 0.287E+00 -.442E+01 -.135E+01 -.200E+00 -.131E+04
-.446E+01 -.211E+01 0.112E+03 0.661E+01 0.765E+00 -.126E+03 0.600E+00 0.327E-01 0.833E+00 -.232E+01 0.184E+01 0.747E+01
-.171E+01 -.218E+01 -.146E+04 0.495E+00 0.156E+01 0.219E+04 0.298E+00 0.474E+00 -.979E+00 0.717E+00 0.310E+00 -.725E+03
0.228E+01 -.202E+01 0.110E+03 -.648E+01 0.751E+00 -.126E+03 0.827E+00 0.291E+00 0.109E+01 0.267E+01 0.140E+01 0.874E+01
0.221E+01 -.221E+01 -.145E+04 -.171E+00 0.104E+01 0.219E+04 -.322E+00 0.524E+00 -.204E+01 -.136E+01 0.605E+00 -.727E+03
-.708E+00 -.205E+01 0.111E+03 0.813E-01 -.285E+01 -.127E+03 0.427E+00 0.739E+00 0.193E+01 0.783E-01 0.387E+01 0.870E+01
0.167E+01 -.747E+00 -.145E+04 0.288E+00 0.108E+01 0.219E+04 -.762E+00 -.133E+00 -.173E+01 -.542E+00 0.622E-01 -.727E+03
0.918E+00 -.558E+01 0.111E+03 -.344E+01 0.130E+02 -.126E+03 0.890E+00 -.144E+01 0.100E+01 0.115E+01 -.449E+01 0.779E+01
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0.230E+01 -.722E+01 0.112E+03 -.169E-01 0.145E+02 -.126E+03 -.821E+00 -.670E+00 0.119E+01 -.900E+00 -.541E+01 0.720E+01
-.167E+01 0.175E+00 -.145E+04 0.727E+00 0.878E+00 0.219E+04 0.399E+00 -.177E+00 -.231E+01 0.399E+00 -.707E+00 -.729E+03
-.174E+00 -.101E+02 0.112E+03 0.565E-01 0.131E+02 -.128E+03 -.153E+00 0.530E-01 0.109E+01 0.313E+00 -.245E+01 0.821E+01
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0.636E+00 -.199E+01 -.610E+03 0.938E-01 0.408E+01 0.928E+03 -.191E+00 -.149E+01 -.229E+00 -.131E+00 0.238E+00 -.316E+03
0.230E+00 0.151E+01 -.548E+03 -.112E+01 -.225E+01 0.852E+03 0.126E+00 0.347E+00 0.321E+00 0.198E+00 0.111E+01 -.306E+03
0.649E+00 -.472E+01 -.608E+03 -.292E+00 0.429E+01 0.928E+03 0.349E+00 -.418E+00 -.899E+00 -.502E+00 0.929E+00 -.317E+03
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0.288E+01 0.146E+01 -.546E+03 -.313E+00 -.356E+01 0.843E+03 0.346E-01 0.622E+00 0.127E+01 -.122E+01 0.148E+01 -.302E+03
-.289E+01 -.247E+01 -.612E+03 0.535E+00 0.615E+01 0.929E+03 0.122E+00 -.365E-01 0.645E+00 0.130E+01 -.295E+01 -.316E+03
-.679E-01 0.262E+01 -.538E+03 0.876E+00 -.334E+01 0.843E+03 -.776E+00 -.976E-01 -.467E+00 -.390E+00 0.588E+00 -.306E+03
0.181E+01 -.540E+01 -.610E+03 -.110E+01 0.615E+01 0.930E+03 -.808E+00 0.604E+00 -.363E+00 0.105E+00 -.182E+01 -.317E+03
-.937E+00 0.146E+01 -.541E+03 0.403E-01 -.213E+01 0.844E+03 -.243E+00 0.446E+00 0.498E-01 0.456E+00 0.719E+00 -.306E+03
0.242E+01 -.263E+01 -.611E+03 0.188E-01 0.577E+01 0.927E+03 -.869E+00 0.175E-01 0.235E+00 -.957E+00 -.276E+01 -.315E+03
-.238E+01 -.143E+00 -.542E+03 0.137E+01 -.737E+00 0.844E+03 0.116E+00 0.167E+00 0.191E+00 0.702E+00 0.415E+00 -.304E+03
-.332E+00 -.846E+01 -.611E+03 -.175E+00 0.920E+01 0.928E+03 0.790E-01 0.983E-01 -.206E+00 -.812E-01 -.387E+00 -.315E+03
0.159E+01 0.160E+01 -.542E+03 -.167E+01 -.915E+00 0.843E+03 0.256E+00 -.159E+00 0.378E+00 -.675E+00 -.214E+00 -.304E+03
-.689E+00 -.660E+01 -.607E+03 0.463E-01 0.908E+01 0.927E+03 0.816E+00 -.135E+00 -.106E+01 0.575E+00 -.162E+01 -.317E+03
0.110E+00 -.252E+00 -.544E+03 -.382E+00 -.125E+01 0.849E+03 0.589E+00 0.701E+00 -.168E-01 -.280E-01 0.599E+00 -.307E+03
-----------------------------------------------------------------------------------------------
-.681E+01 0.514E+02 0.506E+03 -.280E-12 -.101E-11 0.521E-10 -.186E+01 -.992E+01 -.325E+01 0.449E+01 -.425E+02 -.500E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.53810 4.80285 3.20954 0.179779 2.679920 -1.567755
0.00536 1.96455 3.18176 0.408070 1.937994 -0.790460
4.59194 4.80139 3.20795 0.560175 2.947353 -0.701483
3.06803 1.96172 3.17019 -0.271908 2.258885 0.620315
7.65170 4.80850 3.17543 -0.981887 2.929358 0.668625
6.12997 1.96430 3.18356 -0.331505 1.436546 1.249909
10.70835 4.80979 3.18245 -0.360322 1.633256 -0.112319
9.17980 1.96806 3.20720 -0.427980 2.224375 0.530102
1.53769 10.48647 3.19612 0.893992 2.128848 -1.479903
0.01599 7.63388 3.19620 -1.903919 3.497980 -0.727862
4.59731 10.48663 3.19451 -0.940676 3.850640 -0.409117
3.06597 7.63552 3.18524 -1.369991 4.608867 -1.526353
7.65310 10.47962 3.17863 2.128665 2.908483 0.568709
6.11639 7.63249 3.19809 0.154713 2.475051 -1.468734
10.70616 10.48023 3.17811 0.674287 4.661764 -2.702570
9.17945 7.62869 3.19964 -0.196377 4.832497 -1.418176
1.53083 0.99210 1.60605 1.012111 -1.363175 -25.719271
0.01545 3.83617 1.60827 0.510745 -0.584802 -26.854315
1.54111 0.99453 4.75790 -0.592850 -1.101371 24.279611
0.00227 3.83091 4.77115 -0.889946 -1.375129 24.666402
4.60401 0.99038 1.60769 -0.491214 -1.517276 -27.069027
3.06842 3.83250 1.61012 -0.472718 -0.783822 -26.581942
4.59444 0.99593 4.75786 0.381427 -0.888807 24.839283
3.06862 3.81516 4.77987 0.367222 -1.539446 25.040560
7.65635 0.99078 1.61437 0.353040 -1.314616 -26.475130
6.12006 3.83486 1.60847 -0.260580 -1.223512 -27.012224
7.65382 0.98245 4.76491 -0.700211 -1.871808 25.123469
6.13360 3.83077 4.77132 0.343708 -0.854154 24.366464
10.70580 0.99168 1.61469 -1.548657 -1.266530 -25.611133
9.18067 3.84007 1.60435 0.496716 -1.766638 -26.467691
10.70726 0.98258 4.76535 1.174457 -1.785508 24.555596
9.18154 3.84501 4.75474 0.222916 -0.488866 24.241165
1.53608 6.67291 1.60299 0.145608 -1.776542 -27.058886
0.01555 9.51659 1.61078 0.289774 -2.119491 -25.666555
1.55052 6.67930 4.75293 0.382350 -1.675633 24.259401
0.00786 9.52741 4.76355 -0.406313 -1.958511 24.660366
4.60148 6.67177 1.60262 0.206273 -1.420477 -26.553431
3.06753 9.53004 1.61051 0.531534 -1.825207 -26.689914
4.58430 6.67779 4.75390 -0.454839 -1.537111 24.670021
3.06784 9.53258 4.77052 0.389389 -1.583789 24.805595
7.65438 6.68392 1.61671 -0.387652 -1.001427 -27.627508
6.11914 9.51590 1.61119 0.627502 -1.537894 -26.502421
7.64135 6.68057 4.78211 -0.516525 -2.340432 24.678330
6.12736 9.52503 4.76314 0.774779 -2.079704 24.503197
10.70879 6.68393 1.61555 0.447882 -1.185447 -27.462142
9.18086 9.50633 1.60528 0.004091 -1.528691 -26.190872
10.71946 6.68047 4.78268 0.570357 -1.573074 25.140466
9.18107 9.51848 4.75490 0.141003 -1.665763 24.463313
3.07467 1.26517 9.32260 -0.128027 -1.044333 -18.110397
1.03901 3.16006 11.84938 -0.382914 -0.492184 19.565117
7.14901 1.26879 9.30119 0.080205 -1.149290 -18.861058
5.11386 3.16127 11.84919 -0.191884 -0.109023 19.050679
11.22782 1.26830 9.30166 0.273945 -1.316361 -18.344917
9.18862 3.15747 11.84446 0.180565 -0.813011 19.377009
3.07582 5.06570 9.28834 -0.230995 -1.436342 -18.525679
1.03258 6.93618 11.84189 0.299140 0.138833 19.621361
7.15303 5.05832 9.28295 0.254999 -0.461792 -17.971026
5.11769 6.93762 11.84066 0.216679 -0.273727 19.674711
11.22636 5.05722 9.28427 0.087058 -0.815728 -18.298808
9.18768 6.93501 11.84717 -0.036927 0.215066 20.113898
3.07280 8.84610 9.28122 -0.005630 -1.556589 -18.376068
1.03913 10.72140 11.85087 -0.369750 -0.010932 19.117056
7.14984 8.85225 9.30184 -0.119329 -1.526562 -18.240524
5.11121 10.72166 11.84958 0.103702 0.100985 19.436677
11.22589 8.85081 9.30257 -0.274120 -2.078285 -18.796904
9.18806 10.72985 11.84782 0.047316 0.223249 19.230477
1.01294 3.07682 7.91731 0.481004 0.542554 -5.742501
3.07311 1.24418 13.24692 -0.162362 0.173143 8.214203
5.13742 3.07693 7.91631 -0.661723 0.428431 -6.304432
7.14934 1.24695 13.25251 0.399180 -0.030183 9.345611
9.18805 3.09874 7.89981 -0.080729 -0.285278 -5.935080
11.22419 1.24689 13.25258 0.695122 0.270136 9.791147
1.04763 6.83833 7.92261 -0.439726 1.459483 -6.242888
3.07720 5.05087 13.24657 0.042975 0.360656 9.327259
5.10083 6.83866 7.92041 -0.582026 0.863844 -6.233846
7.15862 5.03516 13.24627 0.218111 -0.155466 9.641838
9.18862 6.83658 7.92443 0.598115 1.223630 -5.613537
11.22220 5.03346 13.24534 -0.101993 0.178061 9.840640
1.03782 10.64254 7.91418 0.084538 0.615109 -6.380320
3.07349 8.83841 13.25496 0.135271 0.049838 9.756778
5.10973 10.64168 7.91245 -0.060901 0.385942 -6.575942
7.15761 8.84516 13.25059 0.133173 -0.496932 8.599824
9.18829 10.59951 7.92490 -0.263413 1.840216 -5.689243
11.22150 8.84490 13.25110 -0.259733 -0.397982 9.715435
3.07679 3.15293 10.61499 0.449210 0.860101 2.252354
1.03728 1.25036 10.55882 -0.522114 0.718067 -2.204973
7.15006 3.14149 10.60735 0.245442 0.089720 2.030978
5.11222 1.25000 10.55862 0.479479 -0.695010 -2.222641
11.22746 3.14083 10.60762 -0.568408 1.256459 2.676802
9.18813 1.25122 10.54251 -0.734978 -0.389549 -1.257956
3.07590 6.92885 10.60570 -0.512697 1.078417 3.095891
1.03952 5.04094 10.54267 1.417639 0.006250 -3.538813
7.15127 6.92700 10.61330 -0.887548 0.703387 1.797504
5.11209 5.04123 10.54166 -0.316189 -0.217885 -1.195351
11.22622 6.92590 10.61445 0.042833 -0.460294 1.996599
9.18890 5.04009 10.54405 -0.642477 0.507570 -2.168319
3.07567 10.70832 10.60975 0.655714 0.405049 1.613129
1.03965 8.82783 10.54428 -0.148022 -0.288360 -2.338512
7.14905 10.72000 10.60869 -0.468579 0.456076 1.869851
5.11011 8.82901 10.54262 -0.454348 0.321690 -2.162758
11.22796 10.71985 10.60788 0.789265 0.740417 2.487069
9.18933 8.82756 10.55417 0.330371 -0.188443 -1.391109
-----------------------------------------------------------------------------------
total drift: -4.179528 -0.982982 2.828226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 10115.9703259209 eV
energy without entropy= 10116.0111591786 energy(sigma->0) = 10115.99074255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.3 %
volume of typ 2: 3.1 %
volume of typ 3: 5.2 %
volume of typ 4: 1.6 %
volume of typ 5: 0.6 %
total charge
# of ion s p d tot
------------------------------------------
1 2.100 6.086 2.109 10.294
2 2.091 6.087 2.139 10.316
3 2.098 6.084 2.125 10.308
4 2.092 6.084 2.129 10.304
5 2.097 6.083 2.118 10.298
6 2.087 6.079 2.113 10.279
7 2.101 6.081 2.128 10.310
8 2.107 6.078 2.137 10.321
9 2.094 6.083 2.087 10.263
10 2.098 6.085 2.139 10.321
11 2.092 6.076 2.125 10.293
12 2.091 6.079 2.158 10.329
13 2.091 6.088 2.128 10.307
14 2.099 6.081 2.134 10.314
15 2.098 6.074 2.160 10.332
16 2.092 6.072 2.136 10.300
17 0.478 0.659 0.142 1.279
18 0.483 0.662 0.144 1.290
19 0.480 0.663 0.145 1.288
20 0.481 0.660 0.147 1.288
21 0.475 0.656 0.147 1.277
22 0.485 0.665 0.145 1.295
23 0.473 0.678 0.145 1.295
24 0.481 0.665 0.145 1.292
25 0.470 0.654 0.147 1.271
26 0.481 0.664 0.147 1.292
27 0.475 0.681 0.144 1.300
28 0.477 0.666 0.141 1.284
29 0.471 0.654 0.145 1.270
30 0.485 0.664 0.149 1.298
31 0.481 0.671 0.144 1.296
32 0.485 0.667 0.147 1.299
33 0.491 0.662 0.145 1.298
34 0.481 0.670 0.144 1.294
35 0.471 0.662 0.144 1.277
36 0.478 0.661 0.144 1.283
37 0.477 0.677 0.145 1.298
38 0.484 0.665 0.147 1.297
39 0.483 0.666 0.144 1.294
40 0.478 0.650 0.145 1.273
41 0.482 0.665 0.145 1.292
42 0.477 0.658 0.147 1.282
43 0.484 0.658 0.143 1.285
44 0.477 0.661 0.143 1.281
45 0.478 0.670 0.148 1.295
46 0.483 0.662 0.145 1.290
47 0.479 0.667 0.144 1.290
48 0.480 0.665 0.145 1.289
49 0.537 0.781 10.086 11.404
50 0.535 0.767 10.091 11.393
51 0.532 0.766 10.088 11.385
52 0.525 0.751 10.085 11.361
53 0.552 0.765 10.081 11.398
54 0.540 0.774 10.085 11.399
55 0.546 0.767 10.085 11.398
56 0.531 0.766 10.087 11.384
57 0.535 0.782 10.083 11.400
58 0.532 0.772 10.083 11.387
59 0.543 0.766 10.081 11.389
60 0.544 0.764 10.089 11.396
61 0.524 0.774 10.080 11.378
62 0.536 0.779 10.083 11.397
63 0.544 0.767 10.090 11.401
64 0.540 0.765 10.089 11.394
65 0.535 0.767 10.089 11.392
66 0.542 0.781 10.082 11.405
67 0.544 0.719 0.109 1.372
68 0.553 0.738 0.110 1.401
69 0.541 0.717 0.110 1.369
70 0.553 0.743 0.110 1.406
71 0.543 0.715 0.112 1.369
72 0.559 0.741 0.112 1.412
73 0.544 0.723 0.110 1.378
74 0.549 0.735 0.109 1.392
75 0.557 0.715 0.111 1.383
76 0.556 0.719 0.110 1.385
77 0.542 0.722 0.112 1.376
78 0.550 0.726 0.109 1.386
79 0.546 0.720 0.109 1.375
80 0.556 0.729 0.109 1.394
81 0.545 0.714 0.108 1.367
82 0.554 0.723 0.112 1.389
83 0.551 0.738 0.110 1.398
84 0.562 0.743 0.111 1.416
85 0.662 1.109 0.013 1.784
86 0.670 1.100 0.014 1.784
87 0.668 1.093 0.013 1.774
88 0.670 1.097 0.013 1.780
89 0.665 1.106 0.013 1.784
90 0.658 1.109 0.013 1.781
91 0.670 1.118 0.013 1.802
92 0.667 1.094 0.013 1.774
93 0.667 1.090 0.014 1.770
94 0.674 1.115 0.013 1.802
95 0.678 1.110 0.013 1.802
96 0.663 1.086 0.013 1.763
97 0.675 1.111 0.013 1.799
98 0.661 1.110 0.013 1.784
99 0.669 1.103 0.013 1.785
100 0.674 1.111 0.014 1.799
101 0.662 1.105 0.013 1.781
102 0.676 1.120 0.013 1.809
--------------------------------------------------
tot 80.48 165.37 222.47 468.31
total amount of memory used by VASP MPI-rank0 179112. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 79693. kBytes
fftplans : 13791. kBytes
grid : 12329. kBytes
one-center: 202. kBytes
wavefun : 43097. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 518.655
User time (sec): 494.344
System time (sec): 24.311
Elapsed time (sec): 519.732
Maximum memory used (kb): 301576.
Average memory used (kb): N/A
Minor page faults: 64061
Major page faults: 8
Voluntary context switches: 3303