vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 16:14:32
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
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
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 Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (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 0.082 0.084 0.200- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.697 0.700 0.970- 74 2.54 98 2.92
3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.472- 5 2.71 17 2.71 41 2.71 53 2.71 39 2.71 15 2.71 51 2.71 3 2.71
109 3.21
5 0.082 0.084 0.418- 109 1.56 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 84 2.71 36 2.71
12 2.71
6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71
7 0.969 0.196 0.849-
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 37 2.71 13 2.71 49 2.71 1 2.71
9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.249 0.251 0.690- 55 0.96 86 2.36 14 2.42 47 2.71 11 2.71 59 2.71 23 2.71
11 0.082 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
55 3.02 103 3.03
12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 41 2.71 17 2.71 53 2.71 5 2.71
13 0.082 0.418 0.200- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.175 0.459 0.733- 86 1.29 22 1.85 55 2.17 10 2.42 23 2.97 94 2.98
15 0.082 0.418 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.082 0.418 0.418- 109 2.47 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 84 2.71 24 2.71
12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.292 0.728 0.803- 79 1.99 31 1.99 43 2.08 67 2.62
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.082 0.418 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.249 0.584 0.690- 14 1.85 23 2.71 59 2.71 35 2.71 71 2.71 86 2.95
23 0.082 0.418 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
86 2.94 14 2.97
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.331 0.839 0.083- 91 0.52 50 2.23 74 2.82
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.082 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.466 0.688 0.840- 43 0.18 67 0.93 19 1.99 79 2.08
32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.918 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 103 3.11
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.806 0.098 0.738- 62 1.22 103 1.92 82 2.25 106 2.42 46 2.90 83 3.01 70 3.03
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.477 0.703 0.842- 31 0.18 67 0.91 79 2.01 19 2.08
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 47 2.71 59 2.71 83 2.71 95 2.71 62 2.83 38 2.90
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.263 0.898 0.011- 26 2.23 74 2.39 91 2.58
51 0.416 0.418 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.582 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.418 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.582 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.204 0.235 0.719- 10 0.96 86 1.78 14 2.17 82 2.85 11 3.02
56 0.582 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.582 0.584 0.690- 59 2.71 71 2.71 95 2.71 107 2.71
59 0.416 0.418 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.582 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.751 0.200- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.713 0.010 0.731- 38 1.22 70 1.90 103 2.16 106 2.40 46 2.83 83 2.85
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.582 0.918 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.582 0.918 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.466 0.683 0.873- 43 0.91 31 0.93 19 2.62 79 2.73
68 0.582 0.918 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.582 0.918 0.690- 62 1.90 47 2.71 71 2.71 83 2.71 107 2.71 38 3.03
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.582 0.918 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.749 0.084 0.200- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.444 0.723 0.000- 50 2.39 98 2.50 2 2.54 26 2.82
75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 109 1.66 17 2.71 5 2.71 89 2.71 77 2.71 3 2.71 15 2.71 75 2.71
87 2.71
77 0.749 0.084 0.418- 109 2.16 100 2.71 64 2.71 40 2.71 76 2.71 108 2.71 72 2.71 84 2.71
48 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.445 0.874 0.801- 19 1.99 43 2.01 31 2.08 67 2.73
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 38 2.25 86 2.28 11 2.71 23 2.71 83 2.71 95 2.71 55 2.85 103 2.94
83 0.749 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
62 2.85 38 3.01
84 0.916 0.251 0.364- 109 1.77 21 2.71 9 2.71 93 2.71 81 2.71 5 2.71 17 2.71 77 2.71
89 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.076 0.364 0.736- 14 1.29 55 1.78 82 2.28 10 2.36 94 2.89 23 2.94 22 2.95
87 0.749 0.418 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.418 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
109 2.89
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.311 0.858 0.098- 26 0.52 50 2.58
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.418 0.309- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 35 2.71 95 2.71 107 2.71 86 2.89 14 2.98
95 0.749 0.418 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.483 0.475 0.971- 74 2.50 2 2.92
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 88 2.71 64 2.71 100 2.71 52 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
109 2.98
101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.931 0.949 0.717- 106 0.85 38 1.92 62 2.16 82 2.94 11 3.03 34 3.11
104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 92 2.71 68 2.71 104 2.71 56 2.71
106 0.916 0.918 0.690- 103 0.85 62 2.40 38 2.42 11 2.71 83 2.71 35 2.71 107 2.71
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 90 2.71 66 2.71 102 2.71 54 2.71
108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 3.04
109 0.954 0.188 0.420- 5 1.56 76 1.66 84 1.77 77 2.16 17 2.47 89 2.89 100 2.98 108 3.04
4 3.21
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082472080 0.084183080 0.200461940
0.696706970 0.700443010 0.969866420
0.082472080 0.084183080 0.526814190
0.249138750 0.250849750 0.472422770
0.082472080 0.084183080 0.418031360
0.249138750 0.250849750 0.581205600
0.968572000 0.196278390 0.848744230
0.249138750 0.250849750 0.254856480
0.082472080 0.084183080 0.309248530
0.249138750 0.250849750 0.689988430
0.082472080 0.084183080 0.635597020
0.249138750 0.250849750 0.363639940
0.082472080 0.417516420 0.200461940
0.174940400 0.458995430 0.733440750
0.082472080 0.417516420 0.526814190
0.249138750 0.584183080 0.472422770
0.082472080 0.417516420 0.418031360
0.249138750 0.584183080 0.581205600
0.292201840 0.727583270 0.802953340
0.249138750 0.584183080 0.254856480
0.082472080 0.417516420 0.309248530
0.249138750 0.584183080 0.689988430
0.082472080 0.417516420 0.635597020
0.249138750 0.584183080 0.363639940
0.082472080 0.750849750 0.200461940
0.331100360 0.839070670 0.082667710
0.082472080 0.750849750 0.526814190
0.249138750 0.917516420 0.472422770
0.082472080 0.750849750 0.418031360
0.249138750 0.917516420 0.581205600
0.466462470 0.688250250 0.840343340
0.249138750 0.917516420 0.254856480
0.082472080 0.750849750 0.309248530
0.249138750 0.917516420 0.689988430
0.082472080 0.750849750 0.635597020
0.249138750 0.917516420 0.363639940
0.415805420 0.084183080 0.200461940
0.805858530 0.097792610 0.738237790
0.415805420 0.084183080 0.526814190
0.582472080 0.250849750 0.472422770
0.415805420 0.084183080 0.418031360
0.582472080 0.250849750 0.581205600
0.477186090 0.702975230 0.841827620
0.582472080 0.250849750 0.254856480
0.415805420 0.084183080 0.309248530
0.582472080 0.250849750 0.689988430
0.415805420 0.084183080 0.635597020
0.582472080 0.250849750 0.363639940
0.415805420 0.417516420 0.200461940
0.263084790 0.898373000 0.011071880
0.415805420 0.417516420 0.526814190
0.582472080 0.584183080 0.472422770
0.415805420 0.417516420 0.418031360
0.582472080 0.584183080 0.581205600
0.204437040 0.234506710 0.719433440
0.582472080 0.584183080 0.254856480
0.415805420 0.417516420 0.309248530
0.582472080 0.584183080 0.689988430
0.415805420 0.417516420 0.635597020
0.582472080 0.584183080 0.363639940
0.415805420 0.750849750 0.200461940
0.712560240 0.009913090 0.730649820
0.415805420 0.750849750 0.526814190
0.582472080 0.917516420 0.472422770
0.415805420 0.750849750 0.418031360
0.582472080 0.917516420 0.581205600
0.465726580 0.682729390 0.872656760
0.582472080 0.917516420 0.254856480
0.415805420 0.750849750 0.309248530
0.582472080 0.917516420 0.689988430
0.415805420 0.750849750 0.635597020
0.582472080 0.917516420 0.363639940
0.749138750 0.084183080 0.200461940
0.443588480 0.722706570 0.000011450
0.749138750 0.084183080 0.526814190
0.915805420 0.250849750 0.472422770
0.749138750 0.084183080 0.418031360
0.915805420 0.250849750 0.581205600
0.444685750 0.873742110 0.801395130
0.915805420 0.250849750 0.254856480
0.749138750 0.084183080 0.309248530
0.915805420 0.250849750 0.689988430
0.749138750 0.084183080 0.635597020
0.915805420 0.250849750 0.363639940
0.749138750 0.417516420 0.200461940
0.076152810 0.363823490 0.736317010
0.749138750 0.417516420 0.526814190
0.915805420 0.584183080 0.472422770
0.749138750 0.417516420 0.418031360
0.915805420 0.584183080 0.581205600
0.311030190 0.857689210 0.098248920
0.915805420 0.584183080 0.254856480
0.749138750 0.417516420 0.309248530
0.915805420 0.584183080 0.689988430
0.749138750 0.417516420 0.635597020
0.915805420 0.584183080 0.363639940
0.749138750 0.750849750 0.200461940
0.483256190 0.474536990 0.971190690
0.749138750 0.750849750 0.526814190
0.915805420 0.917516420 0.472422770
0.749138750 0.750849750 0.418031360
0.915805420 0.917516420 0.581205600
0.930590710 0.949163430 0.717082560
0.915805420 0.917516420 0.254856480
0.749138750 0.750849750 0.309248530
0.915805420 0.917516420 0.689988430
0.749138750 0.750849750 0.635597020
0.915805420 0.917516420 0.363639940
0.953653260 0.188022650 0.420102850
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
103 103
104 104
105 105
106 106
107 107
108 108
109 109
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-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 = 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= -0.202E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 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 = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 153
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08247208 0.08418308 0.20046194
0.69670697 0.70044301 0.96986642
0.08247208 0.08418308 0.52681419
0.24913875 0.25084975 0.47242277
0.08247208 0.08418308 0.41803136
0.24913875 0.25084975 0.58120560
0.96857200 0.19627839 0.84874423
0.24913875 0.25084975 0.25485648
0.08247208 0.08418308 0.30924853
0.24913875 0.25084975 0.68998843
0.08247208 0.08418308 0.63559702
0.24913875 0.25084975 0.36363994
0.08247208 0.41751642 0.20046194
0.17494040 0.45899543 0.73344075
0.08247208 0.41751642 0.52681419
0.24913875 0.58418308 0.47242277
0.08247208 0.41751642 0.41803136
0.24913875 0.58418308 0.58120560
0.29220184 0.72758327 0.80295334
0.24913875 0.58418308 0.25485648
0.08247208 0.41751642 0.30924853
0.24913875 0.58418308 0.68998843
0.08247208 0.41751642 0.63559702
0.24913875 0.58418308 0.36363994
0.08247208 0.75084975 0.20046194
0.33110036 0.83907067 0.08266771
0.08247208 0.75084975 0.52681419
0.24913875 0.91751642 0.47242277
0.08247208 0.75084975 0.41803136
0.24913875 0.91751642 0.58120560
0.46646247 0.68825025 0.84034334
0.24913875 0.91751642 0.25485648
0.08247208 0.75084975 0.30924853
0.24913875 0.91751642 0.68998843
0.08247208 0.75084975 0.63559702
0.24913875 0.91751642 0.36363994
0.41580542 0.08418308 0.20046194
0.80585853 0.09779261 0.73823779
0.41580542 0.08418308 0.52681419
0.58247208 0.25084975 0.47242277
0.41580542 0.08418308 0.41803136
0.58247208 0.25084975 0.58120560
0.47718609 0.70297523 0.84182762
0.58247208 0.25084975 0.25485648
0.41580542 0.08418308 0.30924853
0.58247208 0.25084975 0.68998843
0.41580542 0.08418308 0.63559702
0.58247208 0.25084975 0.36363994
0.41580542 0.41751642 0.20046194
0.26308479 0.89837300 0.01107188
0.41580542 0.41751642 0.52681419
0.58247208 0.58418308 0.47242277
0.41580542 0.41751642 0.41803136
0.58247208 0.58418308 0.58120560
0.20443704 0.23450671 0.71943344
0.58247208 0.58418308 0.25485648
0.41580542 0.41751642 0.30924853
0.58247208 0.58418308 0.68998843
0.41580542 0.41751642 0.63559702
0.58247208 0.58418308 0.36363994
0.41580542 0.75084975 0.20046194
0.71256024 0.00991309 0.73064982
0.41580542 0.75084975 0.52681419
0.58247208 0.91751642 0.47242277
0.41580542 0.75084975 0.41803136
0.58247208 0.91751642 0.58120560
0.46572658 0.68272939 0.87265676
0.58247208 0.91751642 0.25485648
0.41580542 0.75084975 0.30924853
0.58247208 0.91751642 0.68998843
0.41580542 0.75084975 0.63559702
0.58247208 0.91751642 0.36363994
0.74913875 0.08418308 0.20046194
0.44358848 0.72270657 0.00001145
0.74913875 0.08418308 0.52681419
0.91580542 0.25084975 0.47242277
0.74913875 0.08418308 0.41803136
0.91580542 0.25084975 0.58120560
0.44468575 0.87374211 0.80139513
0.91580542 0.25084975 0.25485648
0.74913875 0.08418308 0.30924853
0.91580542 0.25084975 0.68998843
0.74913875 0.08418308 0.63559702
0.91580542 0.25084975 0.36363994
0.74913875 0.41751642 0.20046194
0.07615281 0.36382349 0.73631701
0.74913875 0.41751642 0.52681419
0.91580542 0.58418308 0.47242277
0.74913875 0.41751642 0.41803136
0.91580542 0.58418308 0.58120560
0.31103019 0.85768921 0.09824892
0.91580542 0.58418308 0.25485648
0.74913875 0.41751642 0.30924853
0.91580542 0.58418308 0.68998843
0.74913875 0.41751642 0.63559702
0.91580542 0.58418308 0.36363994
0.74913875 0.75084975 0.20046194
0.48325619 0.47453699 0.97119069
0.74913875 0.75084975 0.52681419
0.91580542 0.91751642 0.47242277
0.74913875 0.75084975 0.41803136
0.91580542 0.91751642 0.58120560
0.93059071 0.94916343 0.71708256
0.91580542 0.91751642 0.25485648
0.74913875 0.75084975 0.30924853
0.91580542 0.91751642 0.68998843
0.74913875 0.75084975 0.63559702
0.91580542 0.91751642 0.36363994
0.95365326 0.18802265 0.42010285
position of ions in cartesian coordinates (Angst):
0.77496210 0.79103978 5.77196078
6.54671852 6.58182481 27.92565479
0.77496210 0.79103978 15.16871902
2.34107213 2.35714981 13.60261054
0.77496210 0.79103978 12.03650236
2.34107213 2.35714981 16.73482720
9.10134177 1.84436130 24.43814724
2.34107213 2.35714981 7.33815909
0.77496210 0.79103978 8.90428570
2.34107213 2.35714981 19.86704386
0.77496210 0.79103978 18.30093568
2.34107213 2.35714981 10.47039388
0.77496210 3.92325984 5.77196078
1.64385546 4.31302400 21.11817955
0.77496210 3.92325984 15.16871902
2.34107213 5.48936978 13.60261054
0.77496210 3.92325984 12.03650236
2.34107213 5.48936978 16.73482720
2.74572134 6.83685261 23.11967640
2.34107213 5.48936978 7.33815909
0.77496210 3.92325984 8.90428570
2.34107213 5.48936978 19.86704386
0.77496210 3.92325984 18.30093568
2.34107213 5.48936978 10.47039388
0.77496210 7.05547981 5.77196078
3.11123751 7.88446180 2.38027617
0.77496210 7.05547981 15.16871902
2.34107213 8.62158984 13.60261054
0.77496210 7.05547981 12.03650236
2.34107213 8.62158984 16.73482720
4.38318923 6.46725359 24.19625789
2.34107213 8.62158984 7.33815909
0.77496210 7.05547981 8.90428570
2.34107213 8.62158984 19.86704386
0.77496210 7.05547981 18.30093568
2.34107213 8.62158984 10.47039388
3.90718216 0.79103978 5.77196078
7.57237861 0.91892391 21.25630216
3.90718216 0.79103978 15.16871902
5.47329210 2.35714981 13.60261054
3.90718216 0.79103978 12.03650236
5.47329210 2.35714981 16.73482720
4.48395544 6.60561922 24.23899521
5.47329210 2.35714981 7.33815909
3.90718216 0.79103978 8.90428570
5.47329210 2.35714981 19.86704386
3.90718216 0.79103978 18.30093568
5.47329210 2.35714981 10.47039388
3.90718216 3.92325984 5.77196078
2.47211832 8.44170563 0.31879596
3.90718216 3.92325984 15.16871902
5.47329210 5.48936978 13.60261054
3.90718216 3.92325984 12.03650236
5.47329210 5.48936978 16.73482720
1.92102536 2.20357982 20.71486287
5.47329210 5.48936978 7.33815909
3.90718216 3.92325984 8.90428570
5.47329210 5.48936978 19.86704386
3.90718216 3.92325984 18.30093568
5.47329210 5.48936978 10.47039388
3.90718216 7.05547981 5.77196078
6.69568630 0.09314994 21.03781946
3.90718216 7.05547981 15.16871902
5.47329210 8.62158984 13.60261054
3.90718216 7.05547981 12.03650236
5.47329210 8.62158984 16.73482720
4.37627433 6.41537595 25.12666789
5.47329210 8.62158984 7.33815909
3.90718216 7.05547981 8.90428570
5.47329210 8.62158984 19.86704386
3.90718216 7.05547981 18.30093568
5.47329210 8.62158984 10.47039388
7.03940213 0.79103978 5.77196078
4.16825013 6.79102792 0.00032968
7.03940213 0.79103978 15.16871902
8.60551216 2.35714981 13.60261054
7.03940213 0.79103978 12.03650236
8.60551216 2.35714981 16.73482720
4.17856080 8.21025754 23.07481040
8.60551216 2.35714981 7.33815909
7.03940213 0.79103978 8.90428570
8.60551216 2.35714981 19.86704386
7.03940213 0.79103978 18.30093568
8.60551216 2.35714981 10.47039388
7.03940213 3.92325984 5.77196078
0.71558206 3.41872564 21.20099656
7.03940213 3.92325984 15.16871902
8.60551216 5.48936978 13.60261054
7.03940213 3.92325984 12.03650236
8.60551216 5.48936978 16.73482720
2.92264495 8.05941389 2.82891063
8.60551216 5.48936978 7.33815909
7.03940213 3.92325984 8.90428570
8.60551216 5.48936978 19.86704386
7.03940213 3.92325984 18.30093568
8.60551216 5.48936978 10.47039388
7.03940213 7.05547981 5.77196078
4.54099411 4.45906275 27.96378489
7.03940213 7.05547981 15.16871902
8.60551216 8.62158984 13.60261054
7.03940213 7.05547981 12.03650236
8.60551216 8.62158984 16.73482720
8.74444450 8.91896604 20.64717327
8.60551216 8.62158984 7.33815909
7.03940213 7.05547981 8.90428570
8.60551216 8.62158984 19.86704386
7.03940213 7.05547981 18.30093568
8.60551216 8.62158984 10.47039388
8.96115544 1.76678491 12.09614739
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 435989. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22836. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1203
Maximum index for augmentation-charges 627 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.2156: real time 0.2156
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4171: real time 0.4170
SETDIJ: cpu time 0.1030: real time 0.1030
EDDAV: cpu time 163.5298: real time 163.6750
DOS: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 164.0564: real time 164.2015
eigenvalue-minimisations : 10436
total energy-change (2. order) : 0.3083851E+05 (-0.7133820E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 426677.00505336
-Hartree energ DENC = -602621.13788100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7373.83571235
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02579803
eigenvalues EBANDS = -14136.70949474
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30838.50829561 eV
energy without entropy = 30838.53409363 energy(sigma->0) = 30838.51689495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| 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 EDDDAV: Call to ZHEGV failed. Returncode = 8 2 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------