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 14:17:34
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 0.083 0.084 0.201- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.933 0.988 0.848- 67 2.69 98 3.08 109 3.10
3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.249 0.251 0.473- 5 2.71 41 2.71 17 2.71 53 2.71 3 2.71 39 2.71 51 2.71 15 2.71
5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 3 2.71 39 2.71 15 2.71 51 2.71 47 2.71 11 2.71 23 2.71 59 2.71
7 0.292 0.899 0.649- 34 1.27 71 1.86 30 1.98 47 2.13 35 2.44 11 2.65 70 2.99
8 0.249 0.251 0.255- 9 2.71 45 2.71 21 2.71 57 2.71 1 2.71 37 2.71 49 2.71 13 2.71
9 0.083 0.084 0.309- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.249 0.251 0.690- 79 1.09 38 2.70 47 2.71 11 2.71 59 2.71 23 2.71
11 0.083 0.084 0.636- 7 2.65 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71
6 2.71
12 0.249 0.251 0.364- 9 2.71 45 2.71 21 2.71 57 2.71 5 2.71 41 2.71 53 2.71 17 2.71
13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.789 0.750 0.976- 26 3.01
15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.473- 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 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
74 2.89
18 0.249 0.584 0.581- 43 2.50 50 2.59 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71
35 2.71 71 2.71 31 2.84
19 0.832 0.946 0.717- 106 1.14 70 2.48 86 2.57 83 2.78 82 3.07 107 3.08 109 3.11
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 0.083 0.417 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.249 0.584 0.690- 79 2.45 59 2.71 23 2.71 71 2.71 35 2.71
23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
79 2.82
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 0.083 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.628 0.546 0.915- 14 3.01
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.917 0.473- 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 0.083 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 0.917 0.581- 7 1.98 50 2.56 39 2.71 3 2.71 27 2.71 63 2.71 11 2.71 47 2.71
35 2.71 71 2.71
31 0.526 0.662 0.551- 43 0.53 50 1.20 54 1.26 63 1.50 99 2.36 52 2.43 51 2.61 66 2.61
71 2.78 18 2.84
32 0.249 0.917 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 0.083 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.917 0.690- 7 1.27 11 2.71 47 2.71 35 2.71 71 2.71
35 0.083 0.751 0.636- 7 2.44 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71
30 2.71
36 0.249 0.917 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 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.389 0.217 0.771- 79 2.42 10 2.70 98 2.83 46 2.98
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.251 0.473- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 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 0.500 0.612 0.554- 31 0.53 54 1.14 50 1.47 63 1.71 51 2.13 52 2.47 18 2.50 99 2.79
71 2.81 87 3.07 66 3.08 59 3.09
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.251 0.690- 103 2.57 47 2.71 59 2.71 83 2.71 95 2.71 38 2.98
47 0.416 0.084 0.636- 7 2.13 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71
6 2.71
48 0.583 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
74 2.78
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.437 0.753 0.545- 63 0.57 31 1.20 43 1.47 66 2.31 54 2.33 30 2.56 18 2.59 71 2.61
64 2.95 52 2.97 99 2.98
51 0.416 0.417 0.527- 43 2.13 31 2.61 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71
40 2.71 4 2.71
52 0.583 0.584 0.473- 91 2.02 31 2.43 43 2.47 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71
87 2.71 63 2.71 99 2.71 50 2.97 74 3.05
53 0.416 0.417 0.418- 91 2.43 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71
12 2.71
54 0.583 0.584 0.581- 43 1.14 31 1.26 50 2.33 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71
95 2.71 71 2.71 107 2.71
55 0.657 0.572 0.706- 103 0.72 58 0.83 94 2.48 95 2.63 107 2.76
56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.417 0.309- 60 2.71 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 55 0.83 103 0.88 59 2.71 95 2.71 71 2.71 107 2.71
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71
103 2.94 79 2.96 43 3.09
60 0.583 0.584 0.364- 91 1.25 74 2.56 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71
65 2.71 101 2.71
61 0.416 0.751 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.400 0.376 0.977-
63 0.416 0.751 0.527- 50 0.57 31 1.50 43 1.71 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71
64 2.71 16 2.71 28 2.71
64 0.583 0.917 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
50 2.95
65 0.416 0.751 0.418- 91 2.69 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 0.583 0.917 0.581- 50 2.31 31 2.61 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71
71 2.71 107 2.71 43 3.08
67 0.922 0.263 0.822- 109 1.67 98 2.48 2 2.69
68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.583 0.917 0.690- 19 2.48 47 2.71 83 2.71 71 2.71 107 2.71 7 2.99
71 0.416 0.751 0.636- 7 1.86 50 2.61 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71
18 2.71 30 2.71 31 2.78 43 2.81
72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.779 0.437 0.403- 89 0.56 91 1.85 96 2.20 84 2.45 60 2.56 93 2.71 88 2.76 48 2.78
17 2.89 76 2.96 101 2.99 52 3.05
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 0.473- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
74 2.96
77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 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 0.236 0.336 0.716- 10 1.09 38 2.42 22 2.45 23 2.82 59 2.96 109 3.24
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 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- 109 2.32 11 2.71 23 2.71 83 2.71 95 2.71 19 3.07
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
19 2.78
84 0.916 0.251 0.364- 74 2.45 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71
89 2.71
85 0.749 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.904 0.739 0.770- 19 2.57 94 2.74 106 2.86
87 0.749 0.417 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
43 3.07
88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
74 2.76
89 0.749 0.417 0.418- 74 0.56 91 1.83 88 2.71 52 2.71 40 2.71 76 2.71 60 2.71 96 2.71
84 2.71 48 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.626 0.562 0.404- 60 1.25 89 1.83 74 1.85 52 2.02 101 2.16 53 2.43 65 2.69 96 2.97
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.749 0.417 0.309- 74 2.71 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- 55 2.48 23 2.71 95 2.71 35 2.71 107 2.71 86 2.74 103 3.04
95 0.749 0.417 0.636- 55 2.63 103 2.70 94 2.71 58 2.71 46 2.71 82 2.71 54 2.71 90 2.71
42 2.71 78 2.71
96 0.916 0.584 0.364- 74 2.20 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71
101 2.71 91 2.97
97 0.749 0.751 0.201- 56 2.71 92 2.71 68 2.71 104 2.71
98 0.174 0.209 0.840- 67 2.48 38 2.83 109 2.89 2 3.08
99 0.749 0.751 0.527- 31 2.36 54 2.71 90 2.71 66 2.71 102 2.71 52 2.71 88 2.71 100 2.71
64 2.71 43 2.79 50 2.98
100 0.916 0.917 0.473- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 91 2.16 88 2.71 52 2.71 64 2.71 100 2.71 96 2.71 60 2.71 72 2.71
108 2.71 74 2.99
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.606 0.516 0.710- 55 0.72 58 0.88 46 2.57 95 2.70 59 2.94 94 3.04
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 60 2.71 96 2.71 72 2.71 108 2.71 56 2.71 92 2.71 104 2.71 68 2.71
106 0.916 0.917 0.690- 19 1.14 11 2.71 83 2.71 35 2.71 107 2.71 86 2.86
107 0.749 0.751 0.636- 58 2.71 94 2.71 70 2.71 106 2.71 54 2.71 90 2.71 102 2.71 66 2.71
55 2.76 19 3.08
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.959 0.208 0.768- 67 1.67 82 2.32 98 2.89 2 3.10 19 3.11 79 3.24
-----------------------------------------------------------------------------
| |
| 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)
0.082759160 0.083899830 0.200589110
0.933234750 0.988270600 0.847916120
0.082759160 0.083899830 0.526941360
0.249425830 0.250566500 0.472549940
0.082759160 0.083899830 0.418158530
0.249425830 0.250566500 0.581332770
0.291861410 0.899060250 0.648604750
0.249425830 0.250566500 0.254983650
0.082759160 0.083899830 0.309375700
0.249425830 0.250566500 0.690115600
0.082759160 0.083899830 0.635724190
0.249425830 0.250566500 0.363767110
0.082759160 0.417233170 0.200589110
0.789070100 0.749798890 0.976048530
0.082759160 0.417233170 0.526941360
0.249425830 0.583899830 0.472549940
0.082759160 0.417233170 0.418158530
0.249425830 0.583899830 0.581332770
0.832067880 0.946302430 0.716964360
0.249425830 0.583899830 0.254983650
0.082759160 0.417233170 0.309375700
0.249425830 0.583899830 0.690115600
0.082759160 0.417233170 0.635724190
0.249425830 0.583899830 0.363767110
0.082759160 0.750566500 0.200589110
0.628284740 0.545978580 0.915062190
0.082759160 0.750566500 0.526941360
0.249425830 0.917233170 0.472549940
0.082759160 0.750566500 0.418158530
0.249425830 0.917233170 0.581332770
0.525894750 0.661591490 0.550896780
0.249425830 0.917233170 0.254983650
0.082759160 0.750566500 0.309375700
0.249425830 0.917233170 0.690115600
0.082759160 0.750566500 0.635724190
0.249425830 0.917233170 0.363767110
0.416092500 0.083899830 0.200589110
0.388880970 0.217263340 0.771217950
0.416092500 0.083899830 0.526941360
0.582759160 0.250566500 0.472549940
0.416092500 0.083899830 0.418158530
0.582759160 0.250566500 0.581332770
0.500382170 0.611513860 0.553654890
0.582759160 0.250566500 0.254983650
0.416092500 0.083899830 0.309375700
0.582759160 0.250566500 0.690115600
0.416092500 0.083899830 0.635724190
0.582759160 0.250566500 0.363767110
0.416092500 0.417233170 0.200589110
0.437244190 0.752523020 0.545496740
0.416092500 0.417233170 0.526941360
0.582759160 0.583899830 0.472549940
0.416092500 0.417233170 0.418158530
0.582759160 0.583899830 0.581332770
0.656833090 0.572090510 0.705635950
0.582759160 0.583899830 0.254983650
0.416092500 0.417233170 0.309375700
0.582759160 0.583899830 0.690115600
0.416092500 0.417233170 0.635724190
0.582759160 0.583899830 0.363767110
0.416092500 0.750566500 0.200589110
0.400091880 0.375996500 0.976831940
0.416092500 0.750566500 0.526941360
0.582759160 0.917233170 0.472549940
0.416092500 0.750566500 0.418158530
0.582759160 0.917233170 0.581332770
0.921781940 0.263211540 0.821970800
0.582759160 0.917233170 0.254983650
0.416092500 0.750566500 0.309375700
0.582759160 0.917233170 0.690115600
0.416092500 0.750566500 0.635724190
0.582759160 0.917233170 0.363767110
0.749425830 0.083899830 0.200589110
0.778957280 0.437244160 0.402794680
0.749425830 0.083899830 0.526941360
0.916092500 0.250566500 0.472549940
0.749425830 0.083899830 0.418158530
0.916092500 0.250566500 0.581332770
0.235858520 0.335714180 0.715641300
0.916092500 0.250566500 0.254983650
0.749425830 0.083899830 0.309375700
0.916092500 0.250566500 0.690115600
0.749425830 0.083899830 0.635724190
0.916092500 0.250566500 0.363767110
0.749425830 0.417233170 0.200589110
0.904181890 0.739004920 0.770446430
0.749425830 0.417233170 0.526941360
0.916092500 0.583899830 0.472549940
0.749425830 0.417233170 0.418158530
0.916092500 0.583899830 0.581332770
0.626268260 0.561671350 0.404093290
0.916092500 0.583899830 0.254983650
0.749425830 0.417233170 0.309375700
0.916092500 0.583899830 0.690115600
0.749425830 0.417233170 0.635724190
0.916092500 0.583899830 0.363767110
0.749425830 0.750566500 0.200589110
0.174043900 0.208965200 0.840024410
0.749425830 0.750566500 0.526941360
0.916092500 0.917233170 0.472549940
0.749425830 0.750566500 0.418158530
0.916092500 0.917233170 0.581332770
0.605534990 0.516347020 0.710063530
0.916092500 0.917233170 0.254983650
0.749425830 0.750566500 0.309375700
0.916092500 0.917233170 0.690115600
0.749425830 0.750566500 0.635724190
0.916092500 0.917233170 0.363767110
0.959241000 0.208307800 0.768090630
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)
0.08275916 0.08389983 0.20058911
0.93323475 0.98827060 0.84791612
0.08275916 0.08389983 0.52694136
0.24942583 0.25056650 0.47254994
0.08275916 0.08389983 0.41815853
0.24942583 0.25056650 0.58133277
0.29186141 0.89906025 0.64860475
0.24942583 0.25056650 0.25498365
0.08275916 0.08389983 0.30937570
0.24942583 0.25056650 0.69011560
0.08275916 0.08389983 0.63572419
0.24942583 0.25056650 0.36376711
0.08275916 0.41723317 0.20058911
0.78907010 0.74979889 0.97604853
0.08275916 0.41723317 0.52694136
0.24942583 0.58389983 0.47254994
0.08275916 0.41723317 0.41815853
0.24942583 0.58389983 0.58133277
0.83206788 0.94630243 0.71696436
0.24942583 0.58389983 0.25498365
0.08275916 0.41723317 0.30937570
0.24942583 0.58389983 0.69011560
0.08275916 0.41723317 0.63572419
0.24942583 0.58389983 0.36376711
0.08275916 0.75056650 0.20058911
0.62828474 0.54597858 0.91506219
0.08275916 0.75056650 0.52694136
0.24942583 0.91723317 0.47254994
0.08275916 0.75056650 0.41815853
0.24942583 0.91723317 0.58133277
0.52589475 0.66159149 0.55089678
0.24942583 0.91723317 0.25498365
0.08275916 0.75056650 0.30937570
0.24942583 0.91723317 0.69011560
0.08275916 0.75056650 0.63572419
0.24942583 0.91723317 0.36376711
0.41609250 0.08389983 0.20058911
0.38888097 0.21726334 0.77121795
0.41609250 0.08389983 0.52694136
0.58275916 0.25056650 0.47254994
0.41609250 0.08389983 0.41815853
0.58275916 0.25056650 0.58133277
0.50038217 0.61151386 0.55365489
0.58275916 0.25056650 0.25498365
0.41609250 0.08389983 0.30937570
0.58275916 0.25056650 0.69011560
0.41609250 0.08389983 0.63572419
0.58275916 0.25056650 0.36376711
0.41609250 0.41723317 0.20058911
0.43724419 0.75252302 0.54549674
0.41609250 0.41723317 0.52694136
0.58275916 0.58389983 0.47254994
0.41609250 0.41723317 0.41815853
0.58275916 0.58389983 0.58133277
0.65683309 0.57209051 0.70563595
0.58275916 0.58389983 0.25498365
0.41609250 0.41723317 0.30937570
0.58275916 0.58389983 0.69011560
0.41609250 0.41723317 0.63572419
0.58275916 0.58389983 0.36376711
0.41609250 0.75056650 0.20058911
0.40009188 0.37599650 0.97683194
0.41609250 0.75056650 0.52694136
0.58275916 0.91723317 0.47254994
0.41609250 0.75056650 0.41815853
0.58275916 0.91723317 0.58133277
0.92178194 0.26321154 0.82197080
0.58275916 0.91723317 0.25498365
0.41609250 0.75056650 0.30937570
0.58275916 0.91723317 0.69011560
0.41609250 0.75056650 0.63572419
0.58275916 0.91723317 0.36376711
0.74942583 0.08389983 0.20058911
0.77895728 0.43724416 0.40279468
0.74942583 0.08389983 0.52694136
0.91609250 0.25056650 0.47254994
0.74942583 0.08389983 0.41815853
0.91609250 0.25056650 0.58133277
0.23585852 0.33571418 0.71564130
0.91609250 0.25056650 0.25498365
0.74942583 0.08389983 0.30937570
0.91609250 0.25056650 0.69011560
0.74942583 0.08389983 0.63572419
0.91609250 0.25056650 0.36376711
0.74942583 0.41723317 0.20058911
0.90418189 0.73900492 0.77044643
0.74942583 0.41723317 0.52694136
0.91609250 0.58389983 0.47254994
0.74942583 0.41723317 0.41815853
0.91609250 0.58389983 0.58133277
0.62626826 0.56167135 0.40409329
0.91609250 0.58389983 0.25498365
0.74942583 0.41723317 0.30937570
0.91609250 0.58389983 0.69011560
0.74942583 0.41723317 0.63572419
0.91609250 0.58389983 0.36376711
0.74942583 0.75056650 0.20058911
0.17404390 0.20896520 0.84002441
0.74942583 0.75056650 0.52694136
0.91609250 0.91723317 0.47254994
0.74942583 0.75056650 0.41815853
0.91609250 0.91723317 0.58133277
0.60553499 0.51634702 0.71006353
0.91609250 0.91723317 0.25498365
0.74942583 0.75056650 0.30937570
0.91609250 0.91723317 0.69011560
0.74942583 0.75056650 0.63572419
0.91609250 0.91723317 0.36376711
0.95924100 0.20830780 0.76809063
position of ions in cartesian coordinates (Angst):
0.77765969 0.78837818 5.77562242
8.76928965 9.28644282 24.41430322
0.77765969 0.78837818 15.17238066
2.34376972 2.35448821 13.60627219
0.77765969 0.78837818 12.04016400
2.34376972 2.35448821 16.73848885
2.74252244 8.44816349 18.67547115
2.34376972 2.35448821 7.34182073
0.77765969 0.78837818 8.90794734
2.34376972 2.35448821 19.87070551
0.77765969 0.78837818 18.30459732
2.34376972 2.35448821 10.47405553
0.77765969 3.92059824 5.77562242
7.41462345 7.04560524 28.10365814
0.77765969 3.92059824 15.17238066
2.34376972 5.48670818 13.60627219
0.77765969 3.92059824 12.04016400
2.34376972 5.48670818 16.73848885
7.81865897 8.89208219 20.64376991
2.34376972 5.48670818 7.34182073
0.77765969 3.92059824 8.90794734
2.34376972 5.48670818 19.87070551
0.77765969 3.92059824 18.30459732
2.34376972 5.48670818 10.47405553
0.77765969 7.05281821 5.77562242
5.90377808 5.13037508 26.34766016
0.77765969 7.05281821 15.17238066
2.34376972 8.61892824 13.60627219
0.77765969 7.05281821 12.04016400
2.34376972 8.61892824 16.73848885
4.94165416 6.21675029 15.86213626
2.34376972 8.61892824 7.34182073
0.77765969 7.05281821 8.90794734
2.34376972 8.61892824 19.87070551
0.77765969 7.05281821 18.30459732
2.34376972 8.61892824 10.47405553
3.90987975 0.78837818 5.77562242
3.65418226 2.04154974 22.20590980
3.90987975 0.78837818 15.17238066
5.47598969 2.35448821 13.60627219
3.90987975 0.78837818 12.04016400
5.47598969 2.35448821 16.73848885
4.70192112 5.74618783 15.94155134
5.47598969 2.35448821 7.34182073
3.90987975 0.78837818 8.90794734
5.47598969 2.35448821 19.87070551
3.90987975 0.78837818 18.30459732
5.47598969 2.35448821 10.47405553
3.90987975 3.92059824 5.77562242
4.10863499 7.07120296 15.70665128
3.90987975 3.92059824 15.17238066
5.47598969 5.48670818 13.60627219
3.90987975 3.92059824 12.04016400
5.47598969 5.48670818 16.73848885
6.17203722 5.37574001 20.31758760
5.47598969 5.48670818 7.34182073
3.90987975 3.92059824 8.90794734
5.47598969 5.48670818 19.87070551
3.90987975 3.92059824 18.30459732
5.47598969 5.48670818 10.47405553
3.90987975 7.05281821 5.77562242
3.75952737 3.53311127 28.12621510
3.90987975 7.05281821 15.17238066
5.47598969 8.61892824 13.60627219
3.90987975 7.05281821 12.04016400
5.47598969 8.61892824 16.73848885
8.66167148 2.47330935 23.66725184
5.47598969 8.61892824 7.34182073
3.90987975 7.05281821 8.90794734
5.47598969 8.61892824 19.87070551
3.90987975 7.05281821 18.30459732
5.47598969 8.61892824 10.47405553
7.04209972 0.78837818 5.77562242
7.31959671 4.10863471 11.59778806
7.04209972 0.78837818 15.17238066
8.60820975 2.35448821 13.60627219
7.04209972 0.78837818 12.04016400
8.60820975 2.35448821 16.73848885
2.21628232 3.15459201 20.60567464
8.60820975 2.35448821 7.34182073
7.04209972 0.78837818 8.90794734
8.60820975 2.35448821 19.87070551
7.04209972 0.78837818 18.30459732
8.60820975 2.35448821 10.47405553
7.04209972 3.92059824 5.77562242
8.49628980 6.94417797 22.18369519
7.04209972 3.92059824 15.17238066
8.60820975 5.48670818 13.60627219
7.04209972 3.92059824 12.04016400
8.60820975 5.48670818 16.73848885
5.88482991 5.27783471 11.63517933
8.60820975 5.48670818 7.34182073
7.04209972 3.92059824 8.90794734
8.60820975 5.48670818 19.87070551
7.04209972 3.92059824 18.30459732
8.60820975 5.48670818 10.47405553
7.04209972 7.05281821 5.77562242
1.63543135 1.96357494 24.18707484
7.04209972 7.05281821 15.17238066
8.60820975 8.61892824 13.60627219
7.04209972 7.05281821 12.04016400
8.60820975 8.61892824 16.73848885
5.69000642 4.85193739 20.44507224
8.60820975 8.61892824 7.34182073
7.04209972 7.05281821 8.90794734
8.60820975 8.61892824 19.87070551
7.04209972 7.05281821 18.30459732
8.60820975 8.61892824 10.47405553
9.01366154 1.95739757 22.11586394
--------------------------------------------------------------------------------------------------------
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 435999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22846. 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 1205
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 0.0438: real time 0.0438
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2373: real time 0.2372
SETDIJ: cpu time 0.0865: real time 0.0864
EDDAV: cpu time 160.1187: real time 160.2502
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 160.4488: real time 160.5802
eigenvalue-minimisations : 11016
total energy-change (2. order) : 0.2129374E+05 (-0.7549791E+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 = 634417.40508452
-Hartree energ DENC = -816786.76928942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7437.34500188
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00841417
eigenvalues EBANDS = -17319.77373240
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21293.73935408 eV
energy without entropy = 21293.74776825 energy(sigma->0) = 21293.74215880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 107.1190: real time 107.1922
DOS: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 107.1231: real time 107.1963
eigenvalue-minimisations : 7744
total energy-change (2. order) :-0.1390619E+05 (-0.1350220E+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 = 634417.40508452
-Hartree energ DENC = -816786.76928942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7437.34500188
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01786679
eigenvalues EBANDS = -31225.95490295
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7387.54873091 eV
energy without entropy = 7387.56659770 energy(sigma->0) = 7387.55468651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 125.0378: real time 125.0996
DOS: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 125.0422: real time 125.1039
eigenvalue-minimisations : 9016
total energy-change (2. order) :-0.8049522E+03 (-0.7439523E+03)
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 = 634417.40508452
-Hartree energ DENC = -816786.76928942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7437.34500188
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02483759
eigenvalues EBANDS = -32030.90010395
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6582.59655911 eV
energy without entropy = 6582.62139670 energy(sigma->0) = 6582.60483831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 123.2240: real time 123.3233
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 123.2282: real time 123.3276
eigenvalue-minimisations : 9192
total energy-change (2. order) :-0.1302623E+03 (-0.1199142E+03)
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 = 634417.40508452
-Hartree energ DENC = -816786.76928942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7437.34500188
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02391278
eigenvalues EBANDS = -32161.16334833
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6452.33423954 eV
energy without entropy = 6452.35815233 energy(sigma->0) = 6452.34221047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 134.7283: real time 134.7870
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7004: real time 0.7100
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 135.4463: real time 135.5146
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.3526741E+02 (-0.3304612E+02)
number of electron 1526.0006163 magnetization
augmentation part 295.3374882 magnetization
Broyden mixing:
rms(total) = 0.36473E+03 rms(broyden)= 0.36473E+03
rms(prec ) = 0.36486E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 634417.40508452
-Hartree energ DENC = -816786.76928942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7437.34500188
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02546823
eigenvalues EBANDS = -32196.42919852
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6417.06683390 eV
energy without entropy = 6417.09230213 energy(sigma->0) = 6417.07532331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2714: real time 0.2714
SETDIJ: cpu time 0.1152: real time 0.1152
EDDAV: cpu time 151.3381: real time 151.4079
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6036: real time 0.6106
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 152.3426: real time 152.4193
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.5476261E+04 (-0.4293325E+04)
number of electron 1526.0007754 magnetization
augmentation part 282.0556884 magnetization
Broyden mixing:
rms(total) = 0.73368E+02 rms(broyden)= 0.73366E+02
rms(prec ) = 0.92647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 634417.40508452
-Hartree energ DENC = -831076.10416726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7399.76644873
PAW double counting = 899546.55017057 -897688.77495501
entropy T*S EENTRO = -0.02504125
eigenvalues EBANDS = -23244.48390584
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.80564501 eV
energy without entropy = 940.83068625 energy(sigma->0) = 940.81399209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.5708: real time 0.5707
SETDIJ: cpu time 0.0692: real time 0.0692
EDDAV: cpu time 156.8462: real time 156.8824
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6271: real time 0.6375
MIXING: cpu time 0.0089: real time 0.0090
--------------------------------------------
LOOP: cpu time 158.1270: real time 158.1734
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.5010742E+05 (-0.9575168E+05)
number of electron 1526.0008719 magnetization
augmentation part 304.4755889 magnetization
Broyden mixing:
rms(total) = 0.32244E+03 rms(broyden)= 0.32244E+03
rms(prec ) = 0.33636E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5848
1.0540 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 634417.40508452
-Hartree energ DENC = -756701.74486635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7351.47173745
PAW double counting = 934539.25828173 -932745.90633060
entropy T*S EENTRO = 0.02617241
eigenvalues EBANDS = -147613.59182449
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49166.60973479 eV
energy without entropy = -49166.63590719 energy(sigma->0) = -49166.61845892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2119: real time 0.2118
SETDIJ: cpu time 0.2805: real time 0.2805
EDDAV: cpu time 129.2263: real time 129.2806
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6330: real time 0.6399
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 130.3676: real time 130.4286
eigenvalue-minimisations : 9504
total energy-change (2. order) : 0.1725417E+05 (-0.5271512E+04)
number of electron 1526.0009222 magnetization
augmentation part 323.8522986 magnetization
Broyden mixing:
rms(total) = 0.35990E+03 rms(broyden)= 0.35990E+03
rms(prec ) = 0.37228E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5054
1.0298 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 634417.40508452
-Hartree energ DENC = -760347.64353124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7290.31886353
PAW double counting = 1146100.96643510 -1144395.08155979
entropy T*S EENTRO = -0.00741705
eigenvalues EBANDS = -126564.86956926
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31912.43968364 eV
energy without entropy = -31912.43226659 energy(sigma->0) = -31912.43721129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1971: real time 0.1970
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 142.9514: real time 143.0065
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5994: real time 0.6056
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 143.8445: real time 143.9057
eigenvalue-minimisations : 10804
total energy-change (2. order) : 0.3270509E+03 (-0.8840635E+03)
number of electron 1526.0009182 magnetization
augmentation part 326.2698441 magnetization
Broyden mixing:
rms(total) = 0.35712E+03 rms(broyden)= 0.35712E+03
rms(prec ) = 0.37010E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4456
1.0608 0.3026 0.3026 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 634417.40508452
-Hartree energ DENC = -763854.57708261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7301.03951310
PAW double counting = 1173907.96489099 -1172163.16685777
entropy T*S EENTRO = -0.00179505
eigenvalues EBANDS = -122780.52452744
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31585.38876371 eV
energy without entropy = -31585.38696866 energy(sigma->0) = -31585.38816536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1900: real time 0.1900
SETDIJ: cpu time 0.0732: real time 0.0732
EDDAV: cpu time 151.4029: real time 151.4656
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.6113: real time 0.6175
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 152.2953: real time 152.3641
eigenvalue-minimisations : 11208
total energy-change (2. order) : 0.3277729E+04 (-0.1393703E+03)
number of electron 1526.0009341 magnetization
augmentation part 324.3029076 magnetization
Broyden mixing:
rms(total) = 0.33981E+03 rms(broyden)= 0.33981E+03
rms(prec ) = 0.35285E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5241
1.2628 0.4488 0.4488 0.2301 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 634417.40508452
-Hartree energ DENC = -764191.10442008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7308.84673049
PAW double counting = 1242929.91690063 -1241138.55464118
entropy T*S EENTRO = 0.01616457
eigenvalues EBANDS = -119220.65762991
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28307.65980042 eV
energy without entropy = -28307.67596499 energy(sigma->0) = -28307.66518861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1964: real time 0.1964
SETDIJ: cpu time 0.2186: real time 0.2185
-----------------------------------------------------------------------------
| |
| 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 = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------