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 2021.12.21 18:55:56
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 Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Si73C31N9O103-F atom (VASP-4)
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 0.689 0.991 0.993- 112 1.76 167 1.80 101 1.83
2 0.376 0.171 0.858- 76 1.72 77 1.77 177 1.90 178 1.92 74 1.98
3 0.308 0.007 0.746- 77 1.69 199 1.77 200 2.09
4 0.371 0.137 0.611- 79 1.70 77 1.74 105 1.76 80 1.83 178 1.86 179 1.94 6 2.66
5 0.671 0.058 0.524- 108 1.71 174 1.85 20 2.36
6 0.363 0.143 0.364- 84 1.67 81 1.71 80 1.71 208 1.77 180 1.99 179 2.15 4 2.66
7 0.686 0.988 0.255- 175 1.75 108 1.85 112 1.86 207 2.05
8 0.366 0.151 0.110- 74 1.71 82 1.74 83 1.77 84 1.85 177 1.87 81 1.92
9 0.432 0.998 0.995- 83 1.72 76 1.73 151 1.74 85 1.77 142 1.80 205 1.88 11 2.58
10 0.502 0.162 0.882- 88 1.70 87 1.78 91 1.81 86 1.82 85 1.84 181 1.88 12 2.63
11 0.438 0.003 0.754- 79 1.67 151 1.70 155 1.72 76 1.74 88 1.76 145 1.81 9 2.58 13 2.66
12 0.502 0.165 0.635- 89 1.70 90 1.70 91 1.73 88 1.77 94 1.85 182 1.86 14 2.54 10 2.63
13 0.444 0.015 0.506- 155 1.71 182 1.74 180 1.80 79 1.84 159 1.91 202 2.11 11 2.66
14 0.516 0.139 0.403- 98 1.68 94 1.76 182 1.77 21 2.35 12 2.54
15 0.427 0.995 0.255- 150 1.65 95 1.67 83 1.77 159 1.78 180 1.83
16 0.492 0.145 0.144- 95 1.61 96 1.67 97 1.70 85 1.73 98 1.82 181 2.07
17 0.570 0.013 0.996- 99 1.70 87 1.72 165 1.77 153 1.82 97 2.00 23 2.44
18 0.631 0.172 0.860- 101 1.72 102 1.74 103 1.77 100 1.79 99 1.81 209 1.82 20 2.51
19 0.564 0.993 0.744- 90 1.73 165 1.75 157 1.78 87 1.81 103 1.90 206 1.94
20 0.626 0.181 0.625- 103 1.72 109 1.74 209 1.76 104 1.78 106 1.82 5 2.36 18 2.51
21 0.562 0.017 0.493- 172 1.74 106 1.75 90 1.78 93 1.86 206 1.87 14 2.35
22 0.622 0.178 0.366- 107 1.73 106 1.74 110 1.78 109 1.78 183 1.78 108 1.79 24 2.65
23 0.582 0.982 0.218- 172 1.67 110 1.70 163 1.80 216 2.07 17 2.44 65 2.48
24 0.633 0.170 0.120- 112 1.74 102 1.77 99 1.78 110 1.83 111 1.87 183 1.88 22 2.65
25 0.312 0.295 0.959- 75 1.72 82 1.81 27 2.33
26 0.376 0.504 0.881- 113 1.72 116 1.73 144 1.76 115 1.80 184 1.84 114 1.84
27 0.324 0.308 0.744- 116 1.82 78 1.82 178 1.92 25 2.33
28 0.385 0.490 0.630- 144 1.73 211 1.81 185 1.89 186 1.89 116 2.01
29 0.692 0.285 0.469- 109 1.63 134 1.76 31 2.52
30 0.385 0.521 0.377- 118 1.64 211 1.67 117 1.73 189 1.77 187 2.11 33 2.64
31 0.690 0.481 0.524- 134 1.70 135 1.75 196 1.76 29 2.52
32 0.311 0.333 0.229- 208 1.76 82 1.77 187 1.90
33 0.376 0.521 0.131- 119 1.70 115 1.72 184 1.80 188 1.89 187 1.93 189 1.97 30 2.64
34 0.439 0.331 0.010- 114 1.74 86 1.77 177 1.84 96 1.87 190 1.89 36 2.63 40 2.65
35 0.506 0.505 0.872- 212 1.66 125 1.66 122 1.71 121 1.76 120 1.84 41 2.65 37 2.66
36 0.443 0.344 0.764- 122 1.68 89 1.70 86 1.73 114 1.76 186 1.81 34 2.63
37 0.497 0.508 0.624- 126 1.68 125 1.77 123 1.78 122 1.78 124 1.84 192 2.05 39 2.56 35 2.66
38 0.437 0.263 0.529- 89 1.71 80 1.75 92 1.81 186 1.94 182 1.97
39 0.487 0.434 0.402- 126 1.61 127 1.64 213 1.69 92 1.86 192 2.01 191 2.21 37 2.56
40 0.428 0.288 0.252- 84 1.61 96 1.62 92 1.62 188 1.73 34 2.65
41 0.503 0.528 0.119- 129 1.59 128 1.66 212 1.66 190 1.79 35 2.65
42 0.570 0.332 0.989- 130 1.67 100 1.68 111 1.78 121 1.80 181 1.92 193 1.99 44 2.58
43 0.625 0.514 0.871- 131 1.67 132 1.74 195 1.82 130 1.82 197 1.83
44 0.562 0.332 0.749- 91 1.69 121 1.72 104 1.72 100 1.75 132 1.75 124 1.87 42 2.58
45 0.604 0.495 0.622- 214 1.63 132 1.69 133 1.70 196 1.76
46 0.563 0.338 0.492- 94 1.67 107 1.73 133 1.76 104 1.77 124 1.79 127 1.82
47 0.618 0.536 0.360- 135 1.72 136 1.72 139 1.77 198 1.78 133 1.79 49 2.59
48 0.557 0.320 0.237- 107 1.70 111 1.73 127 1.78 98 1.87 193 1.94 136 2.17
49 0.629 0.505 0.122- 136 1.73 137 1.77 139 1.78 138 1.78 130 1.81 195 1.84 47 2.59
50 0.308 0.663 0.987- 113 1.73 140 1.77 119 1.87 56 2.66
51 0.370 0.822 0.864- 210 1.71 140 1.78 142 1.80 141 1.81 199 1.84 145 1.85 53 2.59
52 0.320 0.646 0.735- 113 1.73 210 1.75 185 1.97
53 0.388 0.812 0.628- 145 1.71 143 1.73 210 1.76 202 2.12 62 2.56 51 2.59 55 2.66
54 0.674 0.697 0.497- 171 1.61 135 1.67 169 1.67 173 1.80 69 2.63
55 0.372 0.797 0.384- 146 1.69 147 1.70 202 1.91 201 2.10 150 2.18 53 2.66
56 0.309 0.667 0.236- 119 1.65 147 1.80 117 1.86 50 2.66
57 0.368 0.834 0.116- 150 1.68 140 1.71 148 1.75 147 1.77 142 1.77 149 1.92
58 0.436 0.674 0.008- 141 1.68 128 1.69 115 1.69 149 1.74 120 1.80 203 1.93 60 2.54 64 2.57
59 0.500 0.840 0.883- 157 1.74 152 1.79 151 1.79 154 1.82 153 1.88 203 1.94
60 0.440 0.665 0.771- 123 1.68 120 1.70 141 1.71 154 1.74 144 1.76 58 2.54
61 0.497 0.839 0.629- 156 1.70 155 1.72 158 1.73 157 1.76 154 1.79 93 1.86
62 0.436 0.680 0.518- 158 1.70 211 1.73 123 1.76 146 1.83 53 2.56
63 0.502 0.867 0.372- 160 1.60 159 1.62 93 1.64 163 1.92 158 2.04 65 2.58
64 0.449 0.703 0.243- 146 1.71 128 1.76 149 1.77 204 1.86 191 1.96 58 2.57
65 0.532 0.845 0.150- 162 1.68 153 1.70 163 1.71 204 1.85 216 1.86 23 2.48 63 2.58 72 2.63
66 0.564 0.661 0.986- 131 1.69 212 1.71 162 1.72 152 1.76 164 1.77 137 1.77 72 2.57 68 2.63
67 0.627 0.827 0.873- 164 1.71 168 1.72 167 1.72 170 1.73 166 1.76 165 1.82 69 2.52 73 2.52
68 0.562 0.676 0.740- 156 1.72 214 1.72 152 1.77 168 1.78 125 1.80 131 1.80 70 2.63 66 2.63
69 0.632 0.833 0.638- 171 1.68 170 1.70 168 1.71 174 1.72 206 1.86 169 1.91 67 2.52 54 2.63
70 0.551 0.670 0.495- 214 1.75 156 1.81 198 1.83 192 1.92 161 2.01 160 2.12 68 2.63
71 0.602 0.811 0.385- 161 1.71 171 1.75 172 1.88 207 1.95 216 1.95 198 2.01
72 0.562 0.661 0.227- 129 1.65 162 1.72 198 1.73 137 1.76 160 2.09 216 2.09 66 2.57 65 2.63
73 0.627 0.814 0.109- 164 1.67 176 1.68 167 1.70 175 1.70 216 1.74 67 2.52
74 0.345 0.086 0.984- 8 1.71 2 1.98
75 0.362 0.335 0.974- 177 1.45 184 1.47 25 1.72
76 0.412 0.070 0.872- 2 1.72 9 1.73 11 1.74
77 0.348 0.092 0.750- 3 1.69 4 1.74 2 1.77
78 0.325 0.356 0.583- 27 1.82
79 0.417 0.075 0.639- 11 1.67 4 1.70 13 1.84
80 0.390 0.209 0.474- 6 1.71 38 1.75 4 1.83
81 0.344 0.067 0.243- 6 1.71 8 1.92
82 0.326 0.243 0.110- 8 1.74 32 1.77 25 1.81
83 0.407 0.059 0.118- 9 1.72 8 1.77 15 1.77
84 0.392 0.200 0.254- 40 1.61 6 1.67 8 1.85
85 0.474 0.089 0.006- 16 1.73 9 1.77 10 1.84
86 0.462 0.264 0.883- 36 1.73 34 1.77 10 1.82
87 0.541 0.065 0.874- 17 1.72 10 1.78 19 1.81
88 0.478 0.096 0.762- 10 1.70 11 1.76 12 1.77
89 0.467 0.263 0.660- 12 1.70 36 1.70 38 1.71
90 0.539 0.069 0.632- 12 1.70 19 1.73 21 1.78
91 0.528 0.228 0.755- 44 1.69 12 1.73 10 1.81
92 0.453 0.314 0.379- 40 1.62 38 1.81 39 1.86
93 0.517 0.925 0.501- 63 1.64 61 1.86 21 1.86
94 0.529 0.240 0.511- 46 1.67 14 1.76 12 1.85
95 0.468 0.074 0.247- 16 1.61 15 1.67
96 0.456 0.239 0.139- 40 1.62 16 1.67 34 1.87
97 0.540 0.129 0.087- 181 1.51 16 1.70 17 2.00
98 0.519 0.211 0.269- 14 1.68 16 1.82 48 1.87
99 0.606 0.112 0.992- 17 1.70 24 1.78 18 1.81
100 0.592 0.272 0.865- 42 1.68 44 1.75 18 1.79
101 0.666 0.068 0.867- 18 1.72 1 1.83
102 0.652 0.239 0.988- 18 1.74 24 1.77
103 0.603 0.106 0.740- 20 1.72 18 1.77 19 1.90
104 0.590 0.287 0.623- 44 1.72 46 1.77 20 1.78
105 0.323 0.167 0.541- 4 1.76
106 0.598 0.121 0.495- 22 1.74 21 1.75 20 1.82
107 0.585 0.277 0.362- 48 1.70 22 1.73 46 1.73
108 0.657 0.067 0.370- 5 1.71 22 1.79 7 1.85
109 0.644 0.249 0.493- 29 1.63 20 1.74 22 1.78
110 0.599 0.110 0.238- 23 1.70 22 1.78 24 1.83
111 0.593 0.278 0.127- 48 1.73 42 1.78 24 1.87
112 0.666 0.063 0.118- 24 1.74 1 1.76 7 1.86
113 0.340 0.604 0.876- 26 1.72 52 1.73 50 1.73
114 0.420 0.411 0.890- 34 1.74 36 1.76 26 1.84
115 0.403 0.571 0.005- 58 1.69 33 1.72 26 1.80
116 0.348 0.437 0.767- 26 1.73 27 1.82 28 2.01
117 0.342 0.603 0.357- 201 1.50 30 1.73 56 1.86
118 0.369 0.397 0.386- 187 1.51 30 1.64
119 0.337 0.610 0.125- 56 1.65 33 1.70 50 1.87
120 0.466 0.606 0.890- 60 1.70 58 1.80 35 1.84
121 0.536 0.388 0.873- 44 1.72 35 1.76 42 1.80
122 0.478 0.443 0.759- 36 1.68 35 1.71 37 1.78
123 0.463 0.616 0.642- 60 1.68 62 1.76 37 1.78
124 0.540 0.413 0.616- 46 1.79 37 1.84 44 1.87
125 0.526 0.567 0.747- 35 1.66 37 1.77 68 1.80
126 0.469 0.421 0.542- 39 1.61 37 1.68
127 0.532 0.387 0.362- 39 1.64 48 1.78 46 1.82
128 0.466 0.619 0.122- 41 1.66 58 1.69 64 1.76
129 0.534 0.552 0.230- 41 1.59 72 1.65
130 0.601 0.438 0.998- 42 1.67 49 1.81 43 1.82
131 0.591 0.614 0.863- 43 1.67 66 1.69 68 1.80
132 0.594 0.442 0.765- 45 1.69 43 1.74 44 1.75
133 0.598 0.446 0.474- 45 1.70 46 1.76 47 1.79
134 0.679 0.407 0.394- 31 1.70 29 1.76
135 0.656 0.575 0.465- 54 1.67 47 1.72 31 1.75
136 0.601 0.451 0.244- 47 1.72 49 1.73 48 2.17
137 0.596 0.615 0.109- 72 1.76 49 1.77 66 1.77
138 0.669 0.407 0.130- 194 1.51 49 1.78
139 0.656 0.570 0.246- 47 1.77 49 1.78
140 0.347 0.762 0.998- 57 1.71 50 1.77 51 1.78
141 0.414 0.735 0.885- 58 1.68 60 1.71 51 1.81
142 0.391 0.901 0.989- 57 1.77 51 1.80 9 1.80
143 0.337 0.839 0.586- 200 1.29 53 1.73
144 0.404 0.560 0.758- 28 1.73 26 1.76 60 1.76
145 0.399 0.900 0.746- 53 1.71 11 1.81 51 1.85
146 0.416 0.726 0.367- 55 1.69 64 1.71 62 1.83
147 0.346 0.771 0.249- 55 1.70 57 1.77 56 1.80
148 0.327 0.922 0.122- 57 1.75
149 0.408 0.722 0.135- 58 1.74 64 1.77 57 1.92
150 0.398 0.889 0.229- 15 1.65 57 1.68 55 2.18
151 0.460 0.938 0.875- 11 1.70 9 1.74 59 1.79
152 0.537 0.735 0.871- 66 1.76 68 1.77 59 1.79
153 0.532 0.906 0.007- 65 1.70 17 1.82 59 1.88
154 0.471 0.778 0.757- 60 1.74 61 1.79 59 1.82
155 0.461 0.939 0.629- 13 1.71 11 1.72 61 1.72
156 0.528 0.730 0.632- 61 1.70 68 1.72 70 1.81
157 0.523 0.900 0.754- 59 1.74 61 1.76 19 1.78
158 0.472 0.779 0.504- 62 1.70 61 1.73 63 2.04
159 0.458 0.928 0.365- 63 1.62 15 1.78 13 1.91
160 0.527 0.759 0.343- 63 1.60 72 2.09 70 2.12
161 0.571 0.822 0.514- 206 1.63 71 1.71 70 2.01
162 0.535 0.717 0.104- 65 1.68 72 1.72 66 1.72
163 0.529 0.953 0.248- 65 1.71 23 1.80 63 1.92
164 0.598 0.771 0.990- 73 1.67 67 1.71 66 1.77
165 0.591 0.939 0.870- 19 1.75 17 1.77 67 1.82
166 0.666 0.730 0.880- 67 1.76
167 0.647 0.897 0.999- 73 1.70 67 1.72 1 1.80
168 0.602 0.770 0.748- 69 1.71 67 1.72 68 1.78
169 0.671 0.719 0.652- 54 1.67 69 1.91
170 0.657 0.892 0.761- 69 1.70 67 1.73
171 0.630 0.756 0.509- 54 1.61 69 1.68 71 1.75
172 0.588 0.956 0.371- 23 1.67 21 1.74 71 1.88
173 0.670 0.746 0.339- 207 1.51 54 1.80
174 0.662 0.913 0.543- 69 1.72 5 1.85
175 0.644 0.908 0.212- 207 1.48 73 1.70 7 1.75
176 0.667 0.729 0.118- 73 1.68
177 0.391 0.250 0.002- 75 1.45 34 1.84 8 1.87 2 1.90
178 0.379 0.258 0.710- 186 1.57 4 1.86 27 1.92 2 1.92
179 0.366 0.016 0.499- 215 1.37 202 1.50 180 1.51 4 1.94 6 2.15
180 0.400 0.022 0.403- 179 1.51 202 1.53 13 1.80 15 1.83 6 1.99
181 0.527 0.230 0.019- 97 1.51 193 1.54 10 1.88 42 1.92 16 2.07
182 0.471 0.135 0.494- 13 1.74 14 1.77 12 1.86 38 1.97
183 0.657 0.237 0.259- 22 1.78 24 1.88
184 0.350 0.442 0.015- 75 1.47 33 1.80 26 1.84
185 0.342 0.581 0.580- 201 1.57 28 1.89 52 1.97
186 0.404 0.348 0.642- 178 1.57 36 1.81 28 1.89 38 1.94
187 0.361 0.409 0.247- 118 1.51 188 1.62 32 1.90 33 1.93 30 2.11
188 0.407 0.403 0.188- 189 1.53 187 1.62 40 1.73 33 1.89
189 0.421 0.505 0.254- 213 1.42 188 1.53 30 1.77 33 1.97
190 0.487 0.399 0.066- 193 1.39 41 1.79 34 1.89
191 0.476 0.604 0.358- 192 1.43 213 1.43 64 1.96 39 2.21
192 0.506 0.580 0.453- 191 1.43 70 1.92 39 2.01 37 2.05
193 0.520 0.332 0.096- 190 1.39 181 1.54 48 1.94 42 1.99
194 0.690 0.439 0.008- 138 1.51 195 1.51
195 0.663 0.538 0.990- 194 1.51 43 1.82 49 1.84
196 0.656 0.473 0.652- 197 1.32 31 1.76 45 1.76
197 0.662 0.540 0.746- 196 1.32 43 1.83
198 0.588 0.655 0.368- 72 1.73 47 1.78 70 1.83 71 2.01
199 0.327 0.915 0.858- 3 1.77 51 1.84
200 0.317 0.927 0.576- 143 1.29 215 1.44 3 2.09
201 0.344 0.668 0.474- 117 1.50 185 1.57 55 2.10
202 0.392 0.918 0.474- 179 1.50 180 1.53 55 1.91 13 2.11 53 2.12
203 0.469 0.802 0.030- 205 1.36 204 1.58 58 1.93 59 1.94
204 0.477 0.818 0.175- 205 1.42 203 1.58 65 1.85 64 1.86
205 0.456 0.890 0.094- 203 1.36 204 1.42 9 1.88
206 0.588 0.920 0.601- 161 1.63 69 1.86 21 1.87 19 1.94
207 0.656 0.861 0.334- 175 1.48 173 1.51 71 1.95 7 2.05
208 0.320 0.227 0.333- 32 1.76 6 1.77
209 0.660 0.240 0.736- 20 1.76 18 1.82
210 0.360 0.739 0.740- 51 1.71 52 1.75 53 1.76
211 0.411 0.559 0.503- 30 1.67 62 1.73 28 1.81
212 0.531 0.554 0.993- 35 1.66 41 1.66 66 1.71
213 0.462 0.510 0.295- 189 1.42 191 1.43 39 1.69
214 0.582 0.611 0.611- 45 1.63 68 1.72 70 1.75
215 0.327 0.985 0.463- 179 1.37 200 1.44
216 0.585 0.817 0.210- 73 1.74 65 1.86 71 1.95 23 2.07 72 2.09
217 0.953 0.506 0.500-
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.6652000000
B/A-ratio = 1.1740426809
C/A-ratio = 3.0493005288
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -10.6652000000)
A2 = ( 0.0000000000, -12.5214000000, 0.0000000000)
A3 = ( -32.5214000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The 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 : 4343.0130
direct lattice vectors reciprocal lattice vectors
32.521400000 0.000000000 0.000000000 0.030748984 0.000000000 0.000000000
0.000000000 12.521400000 0.000000000 0.000000000 0.079863274 0.000000000
0.000000000 0.000000000 10.665200000 0.000000000 0.000000000 0.093762892
length of vectors
32.521400000 12.521400000 10.665200000 0.030748984 0.079863274 0.093762892
position of ions in fractional coordinates (direct lattice)
0.688985190 0.990721620 0.993499580
0.376076520 0.170878460 0.857930280
0.308113180 0.006789390 0.745592880
0.370782540 0.136919450 0.611241550
0.670789590 0.058387890 0.524310010
0.362505570 0.142569080 0.363552880
0.686197950 0.987766220 0.255003890
0.366286950 0.151108410 0.109519190
0.432120680 0.997912210 0.995405220
0.501637800 0.161757570 0.882166680
0.437840390 0.003174730 0.753962910
0.502138690 0.164704300 0.635286510
0.443932110 0.014579480 0.505944080
0.515828640 0.139261450 0.402994810
0.426752660 0.995207280 0.254726630
0.491553820 0.144524270 0.143511330
0.569831520 0.012939640 0.995707740
0.631277780 0.171877430 0.859562900
0.564273640 0.993215940 0.744079090
0.626415930 0.180756620 0.624970110
0.562067800 0.016875110 0.493399190
0.621853040 0.177647480 0.366069530
0.582225400 0.981968310 0.218478460
0.632564590 0.170257890 0.120215030
0.311757360 0.295058480 0.958776720
0.375823740 0.503630080 0.880982330
0.324093810 0.307520820 0.743853540
0.385190670 0.490449500 0.629775300
0.691745900 0.285340030 0.468698440
0.384711970 0.521445900 0.376522340
0.690348870 0.480788460 0.523549220
0.311391270 0.333403460 0.228978430
0.376051650 0.520827520 0.130511820
0.438522000 0.330921550 0.010315880
0.506059380 0.504540490 0.871770180
0.442567520 0.343532550 0.764165930
0.497497770 0.508429660 0.623583610
0.436863710 0.262508800 0.529240840
0.486688720 0.433602710 0.402245980
0.427983620 0.287604700 0.251554910
0.502849270 0.527990970 0.118684250
0.570294150 0.332332930 0.988873190
0.624721270 0.513522620 0.870514800
0.561593250 0.331779810 0.748770200
0.603727920 0.494542000 0.622058370
0.563143690 0.338351740 0.492068790
0.618366700 0.535868280 0.360099670
0.557310200 0.320009820 0.237296260
0.629423530 0.504506460 0.121985420
0.307905800 0.662577990 0.986662190
0.370207150 0.821507940 0.864435160
0.319593900 0.645635000 0.734924310
0.387944310 0.811572750 0.628344570
0.673544220 0.697159580 0.497385290
0.372459710 0.796852040 0.383949130
0.308909100 0.666671070 0.236273620
0.368361560 0.833968140 0.116328290
0.436406230 0.673982590 0.008017150
0.500087020 0.839605610 0.882586340
0.439680280 0.665183080 0.770695430
0.496921220 0.838736190 0.629035940
0.436305460 0.680025910 0.518499400
0.501934070 0.866836780 0.372054830
0.448580210 0.702884230 0.243314970
0.532016640 0.844986820 0.149646390
0.563999530 0.661266860 0.985891870
0.627271070 0.827413440 0.873315870
0.561516710 0.675571070 0.739581880
0.632295780 0.833161800 0.637818660
0.551405060 0.670146680 0.495017260
0.601702770 0.810564690 0.385125740
0.562226880 0.661326310 0.226751350
0.627003580 0.814305090 0.109450140
0.345344770 0.086012720 0.983708160
0.362227890 0.335183660 0.974476340
0.411635380 0.069839930 0.872243370
0.348212000 0.092494380 0.749557770
0.324956440 0.355823780 0.582997910
0.416629610 0.075392300 0.639321210
0.390360960 0.209085280 0.474458300
0.344027520 0.066698260 0.243314620
0.326205670 0.242716370 0.110222880
0.407277010 0.058660770 0.118297790
0.391694630 0.199591830 0.253846430
0.473613000 0.089310140 0.005572970
0.462053260 0.264177820 0.882563740
0.541445200 0.065002820 0.873766240
0.478442420 0.096062430 0.761686060
0.467131400 0.263200600 0.659885480
0.539042610 0.068644630 0.631619210
0.528487650 0.227896630 0.754999150
0.453466470 0.314486370 0.378732930
0.516914170 0.925458130 0.501379650
0.529054220 0.240327100 0.510571490
0.467992110 0.073891510 0.246887270
0.455552630 0.239310060 0.138615120
0.539972140 0.129097120 0.086914870
0.519425980 0.210555170 0.269475720
0.605761500 0.111791220 0.992373610
0.591799110 0.271776180 0.864530000
0.665818040 0.068421970 0.866897620
0.651530810 0.239325820 0.987948730
0.603198090 0.106350820 0.740254510
0.590158150 0.287399220 0.623192900
0.323246330 0.167028110 0.540784850
0.597970910 0.120892010 0.495389640
0.584968550 0.277040810 0.362249800
0.656655220 0.066811790 0.369894120
0.644304280 0.249119920 0.493284920
0.598872480 0.109677310 0.237812800
0.592892080 0.278208950 0.126593200
0.666422330 0.063134010 0.117501060
0.339713830 0.603671590 0.876469860
0.419695970 0.411303060 0.890209890
0.402837670 0.570775660 0.004956970
0.347930510 0.437299740 0.766694710
0.342106260 0.602575840 0.357021300
0.369104320 0.396877330 0.385602940
0.336756390 0.609891920 0.124978260
0.465871130 0.606378640 0.889522210
0.536055460 0.387824780 0.873210740
0.477504590 0.442753560 0.758678870
0.462654370 0.616481620 0.641871030
0.540320110 0.413141120 0.616456740
0.525724160 0.566511780 0.747477490
0.469146300 0.420561230 0.542074810
0.531993370 0.387199020 0.362007780
0.465843470 0.619479530 0.121675350
0.533989380 0.551666140 0.230277160
0.601227420 0.438116610 0.997922660
0.591113480 0.614326730 0.863054330
0.594319700 0.441916310 0.765202170
0.597556870 0.445704040 0.474316130
0.679190080 0.406837240 0.394409970
0.655659830 0.575386930 0.465284790
0.601233890 0.450666460 0.244265050
0.595812700 0.614838700 0.109373510
0.669265210 0.407422450 0.129793340
0.655676910 0.570026860 0.246240120
0.346624280 0.761764760 0.997699560
0.414041570 0.734707290 0.884848060
0.391228080 0.901478050 0.988775360
0.337461530 0.838616580 0.586494470
0.404339210 0.559674350 0.757679400
0.399165430 0.899626870 0.746218440
0.416318980 0.726201970 0.367153840
0.346493270 0.771339540 0.248807130
0.326663570 0.922193030 0.121745700
0.408158390 0.722178300 0.134921910
0.397532960 0.889302020 0.229100890
0.460158100 0.937645940 0.875402320
0.537251680 0.734978450 0.870892150
0.532155080 0.905851320 0.006914690
0.470594760 0.777830500 0.757424850
0.460732220 0.939135830 0.629472750
0.528214620 0.730181870 0.632174080
0.523152170 0.899937440 0.754004980
0.471883790 0.779043690 0.504435100
0.458137660 0.927593100 0.365495190
0.527104620 0.759379070 0.343332160
0.570752360 0.821629470 0.514138760
0.534954860 0.716517160 0.104499620
0.528998720 0.953208560 0.247691860
0.598324990 0.770998790 0.989828760
0.591360800 0.939343530 0.870424870
0.666196800 0.730191600 0.879684660
0.646793750 0.897252310 0.999217330
0.602390810 0.770442800 0.747673800
0.671239510 0.719179910 0.651540130
0.656578110 0.891577020 0.761350060
0.629705770 0.756205310 0.509421440
0.588225190 0.956112110 0.370533170
0.669650980 0.745846740 0.338844200
0.661747360 0.913243290 0.542916490
0.644113980 0.908280470 0.211955280
0.666778460 0.729292980 0.117750310
0.391199800 0.250236510 0.002215380
0.378715660 0.257756970 0.709850200
0.366156480 0.015569270 0.498788950
0.400280030 0.021680980 0.403151920
0.527294940 0.229947840 0.018674710
0.470507840 0.135090280 0.494205660
0.657291660 0.236908260 0.259015270
0.349565580 0.442013100 0.015347860
0.341830010 0.581059530 0.580259840
0.403627640 0.347979430 0.642410070
0.361464760 0.409352950 0.246740120
0.407238250 0.402906400 0.188025880
0.420772680 0.505365840 0.253838450
0.487314010 0.398546500 0.065681370
0.476422100 0.603748150 0.357674600
0.505775820 0.579776410 0.452954450
0.520223520 0.332075020 0.095823120
0.689615910 0.438914800 0.008004330
0.663476370 0.537731480 0.990161400
0.656413430 0.473046680 0.651912850
0.662224250 0.539731740 0.745940430
0.588420390 0.654794510 0.367509430
0.326526900 0.914739320 0.858093550
0.317287620 0.927136340 0.575939850
0.343533530 0.668371710 0.474113260
0.391623190 0.918347110 0.474209440
0.468639260 0.801872430 0.030204770
0.476829240 0.818141540 0.174982680
0.455916300 0.889814360 0.094063550
0.587625550 0.919697190 0.600700760
0.655805850 0.860690490 0.334079700
0.319877010 0.226728300 0.333188960
0.659541940 0.239842130 0.735932990
0.359634530 0.738913320 0.740325730
0.411440110 0.558729450 0.502950710
0.531430570 0.554177600 0.993017650
0.462264730 0.509895630 0.295329250
0.581848480 0.611219720 0.611254160
0.327343510 0.984558650 0.463239630
0.584631170 0.817125910 0.209740040
0.952832330 0.505700560 0.500000000
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
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
----------------------------------------------------------------------------------------
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 0.000000 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
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.039932 0.000000 1.000000
0.000000 0.000000 0.046881 1.000000
0.000000 0.039932 0.046881 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 217
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 552960
max r-space proj IRMAX = 2438 max aug-charges IRDMAX= 4456
dimension x,y,z NGX = 160 NGY = 64 NGZ = 54
dimension x,y,z NGXF= 320 NGYF= 128 NGZF= 108
support grid NGXF= 320 NGYF= 128 NGZF= 108
ions per type = 73 103 31 9 1
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.50, 8.42 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.99, 16.83 a.u.
SYSTEM = Si73C31N9O103-F atom (VASP-4)
POSCAR = Si73C31N9O103-F atom (VASP-4)
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 = 400.0 eV 29.40 Ry 5.42 a.u. 53.03 20.42 17.39*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050 -0.00050
ROPT = -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= -0.242E-25a.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 = 28.09 16.00 12.01 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1086.0000 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 = 0.38E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.01 135.06
Fermi-wavevector in a.u.,A,eV,Ry = 1.031386 1.949036 14.473283 1.063756
Thomas-Fermi vector in A = 2.165531
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 109
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 : 400.00
volume of cell : 4343.01
direct lattice vectors reciprocal lattice vectors
32.521400000 0.000000000 0.000000000 0.030748984 0.000000000 0.000000000
0.000000000 12.521400000 0.000000000 0.000000000 0.079863274 0.000000000
0.000000000 0.000000000 10.665200000 0.000000000 0.000000000 0.093762892
length of vectors
32.521400000 12.521400000 10.665200000 0.030748984 0.079863274 0.093762892
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.03993164 0.00000000 0.250
0.00000000 0.00000000 0.04688145 0.250
0.00000000 0.03993164 0.04688145 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.68898519 0.99072162 0.99349958
0.37607652 0.17087846 0.85793028
0.30811318 0.00678939 0.74559288
0.37078254 0.13691945 0.61124155
0.67078959 0.05838789 0.52431001
0.36250557 0.14256908 0.36355288
0.68619795 0.98776622 0.25500389
0.36628695 0.15110841 0.10951919
0.43212068 0.99791221 0.99540522
0.50163780 0.16175757 0.88216668
0.43784039 0.00317473 0.75396291
0.50213869 0.16470430 0.63528651
0.44393211 0.01457948 0.50594408
0.51582864 0.13926145 0.40299481
0.42675266 0.99520728 0.25472663
0.49155382 0.14452427 0.14351133
0.56983152 0.01293964 0.99570774
0.63127778 0.17187743 0.85956290
0.56427364 0.99321594 0.74407909
0.62641593 0.18075662 0.62497011
0.56206780 0.01687511 0.49339919
0.62185304 0.17764748 0.36606953
0.58222540 0.98196831 0.21847846
0.63256459 0.17025789 0.12021503
0.31175736 0.29505848 0.95877672
0.37582374 0.50363008 0.88098233
0.32409381 0.30752082 0.74385354
0.38519067 0.49044950 0.62977530
0.69174590 0.28534003 0.46869844
0.38471197 0.52144590 0.37652234
0.69034887 0.48078846 0.52354922
0.31139127 0.33340346 0.22897843
0.37605165 0.52082752 0.13051182
0.43852200 0.33092155 0.01031588
0.50605938 0.50454049 0.87177018
0.44256752 0.34353255 0.76416593
0.49749777 0.50842966 0.62358361
0.43686371 0.26250880 0.52924084
0.48668872 0.43360271 0.40224598
0.42798362 0.28760470 0.25155491
0.50284927 0.52799097 0.11868425
0.57029415 0.33233293 0.98887319
0.62472127 0.51352262 0.87051480
0.56159325 0.33177981 0.74877020
0.60372792 0.49454200 0.62205837
0.56314369 0.33835174 0.49206879
0.61836670 0.53586828 0.36009967
0.55731020 0.32000982 0.23729626
0.62942353 0.50450646 0.12198542
0.30790580 0.66257799 0.98666219
0.37020715 0.82150794 0.86443516
0.31959390 0.64563500 0.73492431
0.38794431 0.81157275 0.62834457
0.67354422 0.69715958 0.49738529
0.37245971 0.79685204 0.38394913
0.30890910 0.66667107 0.23627362
0.36836156 0.83396814 0.11632829
0.43640623 0.67398259 0.00801715
0.50008702 0.83960561 0.88258634
0.43968028 0.66518308 0.77069543
0.49692122 0.83873619 0.62903594
0.43630546 0.68002591 0.51849940
0.50193407 0.86683678 0.37205483
0.44858021 0.70288423 0.24331497
0.53201664 0.84498682 0.14964639
0.56399953 0.66126686 0.98589187
0.62727107 0.82741344 0.87331587
0.56151671 0.67557107 0.73958188
0.63229578 0.83316180 0.63781866
0.55140506 0.67014668 0.49501726
0.60170277 0.81056469 0.38512574
0.56222688 0.66132631 0.22675135
0.62700358 0.81430509 0.10945014
0.34534477 0.08601272 0.98370816
0.36222789 0.33518366 0.97447634
0.41163538 0.06983993 0.87224337
0.34821200 0.09249438 0.74955777
0.32495644 0.35582378 0.58299791
0.41662961 0.07539230 0.63932121
0.39036096 0.20908528 0.47445830
0.34402752 0.06669826 0.24331462
0.32620567 0.24271637 0.11022288
0.40727701 0.05866077 0.11829779
0.39169463 0.19959183 0.25384643
0.47361300 0.08931014 0.00557297
0.46205326 0.26417782 0.88256374
0.54144520 0.06500282 0.87376624
0.47844242 0.09606243 0.76168606
0.46713140 0.26320060 0.65988548
0.53904261 0.06864463 0.63161921
0.52848765 0.22789663 0.75499915
0.45346647 0.31448637 0.37873293
0.51691417 0.92545813 0.50137965
0.52905422 0.24032710 0.51057149
0.46799211 0.07389151 0.24688727
0.45555263 0.23931006 0.13861512
0.53997214 0.12909712 0.08691487
0.51942598 0.21055517 0.26947572
0.60576150 0.11179122 0.99237361
0.59179911 0.27177618 0.86453000
0.66581804 0.06842197 0.86689762
0.65153081 0.23932582 0.98794873
0.60319809 0.10635082 0.74025451
0.59015815 0.28739922 0.62319290
0.32324633 0.16702811 0.54078485
0.59797091 0.12089201 0.49538964
0.58496855 0.27704081 0.36224980
0.65665522 0.06681179 0.36989412
0.64430428 0.24911992 0.49328492
0.59887248 0.10967731 0.23781280
0.59289208 0.27820895 0.12659320
0.66642233 0.06313401 0.11750106
0.33971383 0.60367159 0.87646986
0.41969597 0.41130306 0.89020989
0.40283767 0.57077566 0.00495697
0.34793051 0.43729974 0.76669471
0.34210626 0.60257584 0.35702130
0.36910432 0.39687733 0.38560294
0.33675639 0.60989192 0.12497826
0.46587113 0.60637864 0.88952221
0.53605546 0.38782478 0.87321074
0.47750459 0.44275356 0.75867887
0.46265437 0.61648162 0.64187103
0.54032011 0.41314112 0.61645674
0.52572416 0.56651178 0.74747749
0.46914630 0.42056123 0.54207481
0.53199337 0.38719902 0.36200778
0.46584347 0.61947953 0.12167535
0.53398938 0.55166614 0.23027716
0.60122742 0.43811661 0.99792266
0.59111348 0.61432673 0.86305433
0.59431970 0.44191631 0.76520217
0.59755687 0.44570404 0.47431613
0.67919008 0.40683724 0.39440997
0.65565983 0.57538693 0.46528479
0.60123389 0.45066646 0.24426505
0.59581270 0.61483870 0.10937351
0.66926521 0.40742245 0.12979334
0.65567691 0.57002686 0.24624012
0.34662428 0.76176476 0.99769956
0.41404157 0.73470729 0.88484806
0.39122808 0.90147805 0.98877536
0.33746153 0.83861658 0.58649447
0.40433921 0.55967435 0.75767940
0.39916543 0.89962687 0.74621844
0.41631898 0.72620197 0.36715384
0.34649327 0.77133954 0.24880713
0.32666357 0.92219303 0.12174570
0.40815839 0.72217830 0.13492191
0.39753296 0.88930202 0.22910089
0.46015810 0.93764594 0.87540232
0.53725168 0.73497845 0.87089215
0.53215508 0.90585132 0.00691469
0.47059476 0.77783050 0.75742485
0.46073222 0.93913583 0.62947275
0.52821462 0.73018187 0.63217408
0.52315217 0.89993744 0.75400498
0.47188379 0.77904369 0.50443510
0.45813766 0.92759310 0.36549519
0.52710462 0.75937907 0.34333216
0.57075236 0.82162947 0.51413876
0.53495486 0.71651716 0.10449962
0.52899872 0.95320856 0.24769186
0.59832499 0.77099879 0.98982876
0.59136080 0.93934353 0.87042487
0.66619680 0.73019160 0.87968466
0.64679375 0.89725231 0.99921733
0.60239081 0.77044280 0.74767380
0.67123951 0.71917991 0.65154013
0.65657811 0.89157702 0.76135006
0.62970577 0.75620531 0.50942144
0.58822519 0.95611211 0.37053317
0.66965098 0.74584674 0.33884420
0.66174736 0.91324329 0.54291649
0.64411398 0.90828047 0.21195528
0.66677846 0.72929298 0.11775031
0.39119980 0.25023651 0.00221538
0.37871566 0.25775697 0.70985020
0.36615648 0.01556927 0.49878895
0.40028003 0.02168098 0.40315192
0.52729494 0.22994784 0.01867471
0.47050784 0.13509028 0.49420566
0.65729166 0.23690826 0.25901527
0.34956558 0.44201310 0.01534786
0.34183001 0.58105953 0.58025984
0.40362764 0.34797943 0.64241007
0.36146476 0.40935295 0.24674012
0.40723825 0.40290640 0.18802588
0.42077268 0.50536584 0.25383845
0.48731401 0.39854650 0.06568137
0.47642210 0.60374815 0.35767460
0.50577582 0.57977641 0.45295445
0.52022352 0.33207502 0.09582312
0.68961591 0.43891480 0.00800433
0.66347637 0.53773148 0.99016140
0.65641343 0.47304668 0.65191285
0.66222425 0.53973174 0.74594043
0.58842039 0.65479451 0.36750943
0.32652690 0.91473932 0.85809355
0.31728762 0.92713634 0.57593985
0.34353353 0.66837171 0.47411326
0.39162319 0.91834711 0.47420944
0.46863926 0.80187243 0.03020477
0.47682924 0.81814154 0.17498268
0.45591630 0.88981436 0.09406355
0.58762555 0.91969719 0.60070076
0.65580585 0.86069049 0.33407970
0.31987701 0.22672830 0.33318896
0.65954194 0.23984213 0.73593299
0.35963453 0.73891332 0.74032573
0.41144011 0.55872945 0.50295071
0.53143057 0.55417760 0.99301765
0.46226473 0.50989563 0.29532925
0.58184848 0.61121972 0.61125416
0.32734351 0.98455865 0.46323963
0.58463117 0.81712591 0.20974004
0.95283233 0.50570056 0.50000000
position of ions in cartesian coordinates (Angst):
22.40676296 12.40522169 10.59587172
12.23053494 2.13963755 9.14999802
10.02027197 0.08501267 7.95189718
12.05836730 1.71442320 6.51901338
21.81501657 0.73109813 5.59187112
11.78918864 1.78516448 3.87736418
22.31611801 12.36821595 2.71966749
11.91216442 1.89208884 1.16804407
14.05316948 12.49525795 10.61619575
16.31396355 2.02543124 9.40848408
14.23918246 0.03975206 8.04116523
16.33025319 2.06232842 6.77545769
14.43729372 0.18255550 5.39599480
16.77546953 1.74374832 4.29802025
13.87859396 12.46138844 2.71671045
15.98601840 1.80964619 1.53057704
18.53171879 0.16202241 10.61942219
20.53003719 2.15214605 9.16741024
18.35096876 12.43645407 7.93575231
20.37192303 2.26332594 6.66543122
18.27923175 0.21130000 5.26220104
20.22353146 2.22439516 3.90420475
18.93478512 12.29561800 2.33011647
20.57188606 2.13186714 1.28211734
10.13878581 3.69454525 10.22554547
12.22231418 6.30615368 9.39585275
10.53998443 3.85059120 7.93334677
12.52693986 6.14111437 6.71667953
22.49654511 3.57285665 4.99876260
12.51137186 6.52923269 4.01568606
22.45111174 6.02014462 5.58375714
10.12688005 4.17467808 2.44210075
12.22972613 6.52148971 1.39193466
14.26134937 4.14360110 0.11002092
16.45775952 6.31755329 9.29760332
14.39291534 4.30150847 8.14998248
16.17932398 6.36625114 6.65064392
14.20741946 3.28697769 5.64445941
15.82779854 5.42931297 4.29003383
13.91862650 3.60121349 2.68288343
16.35336225 6.61118613 1.26579126
18.54676417 4.16127355 10.54653035
20.31681031 6.43002213 9.28421444
18.26379872 4.15434771 7.98578394
19.63407718 6.19235820 6.63437693
18.31422120 4.23663748 5.24801206
20.11015080 6.70982108 3.84053500
18.12450794 4.00697096 2.53081207
20.46973439 6.31712719 1.30099890
10.01352768 8.29640404 10.52294959
12.03965481 10.28642952 9.21937387
10.39364106 8.08425409 7.83811475
12.61649208 10.16202703 6.70142051
21.90460100 8.72941397 5.30471359
12.11291121 9.97770313 4.09489426
10.04615640 8.34765514 2.51990541
11.97963364 10.44244867 1.24066448
14.19254157 8.43920560 0.08550451
16.26353001 10.51303769 9.41295983
14.29901826 8.32902342 8.21962090
16.16057376 10.50215133 6.70879411
14.18926439 8.51487643 5.52989980
16.32359866 10.85401006 3.96803917
14.58845644 8.80109460 2.59500282
17.30192596 10.58041797 1.59600868
18.34205431 8.27998686 10.51473397
20.39973338 10.36037465 9.31408842
18.26130953 8.45909560 7.88778867
20.56314398 10.43235216 6.80246357
17.93246452 8.39117464 5.27945808
19.56821646 10.14940471 4.10744304
18.28440526 8.28073126 2.41834850
20.39103423 10.19623975 1.16730763
11.23109540 1.07699967 10.49144427
11.78015810 4.19696868 10.39298506
13.38695885 0.87449370 9.30264999
11.32434174 1.15815913 7.99418353
10.56803837 4.45541188 6.21778931
13.54937820 0.94401715 6.81848857
12.69508492 2.61804042 5.06019266
11.18825659 0.83515559 2.59499909
10.60866508 3.03914876 1.17554906
13.24521855 0.73451497 1.26166959
12.73845774 2.49916914 2.70732295
15.40255782 1.11828799 0.05943684
15.02661889 3.30787616 9.41271880
17.60855593 0.81392631 9.31889170
15.55961732 1.20283611 8.12353417
15.19176711 3.29563999 7.03781062
17.53042034 0.85952687 6.73634520
17.18715826 2.85358486 8.05221693
14.74736446 3.93780963 4.03926245
16.81077249 11.58803143 5.34731424
17.20558391 3.00923175 5.44534706
15.21975861 0.92522515 2.63310211
14.81520930 2.99649699 1.47835798
17.56064995 1.61647668 0.92696447
16.89246007 2.63644551 2.87401245
19.70021205 1.39978258 10.58386303
19.24613558 3.40301826 9.22038536
21.65333481 0.85673886 9.24563650
21.18869408 2.99669432 10.53667080
19.61684636 1.33166116 7.89496240
19.19276926 3.59864059 6.64647692
10.51242320 2.09142578 5.76757858
19.44685115 1.51373721 5.28342959
19.02399620 3.46893880 3.86346657
21.35534707 0.83657715 3.94499477
20.95367721 3.11933017 5.26098233
19.47617147 1.37331347 2.53632107
19.28168049 3.48356555 1.35014180
21.67298716 0.79052619 1.25317231
11.04796935 7.55881345 9.34772635
13.64910052 5.15009014 9.49426652
13.10084500 7.14691035 0.05286708
11.31518729 5.47560496 8.17695242
11.12577452 7.54509312 3.80770357
12.00378923 4.96945980 4.11253248
10.95178926 7.63670069 1.33291814
15.15078137 7.59270950 9.48693227
17.43327404 4.85610920 9.31296718
15.52911777 5.54389443 8.09146188
15.04616783 7.71921296 6.84568291
17.57196643 5.17310522 6.57463442
17.09728570 7.09352060 7.97199693
15.25729448 5.26601539 5.78133626
17.30116918 4.84827381 3.86088538
15.14988183 7.75675099 1.29769194
17.36608222 6.90763241 2.45595197
19.55275742 5.48583332 10.64304475
19.22383793 7.69223072 9.20464704
19.32810869 5.53341088 8.16103418
19.43338599 5.58083857 5.05867639
22.08821227 5.09417182 4.20646121
21.32297560 7.20464991 4.96235534
19.55296783 5.64297501 2.60513561
19.37666314 7.69864130 1.16649036
21.76544160 5.10149947 1.38427193
21.32353106 7.13753432 2.62620013
11.27270686 9.53836127 10.64066535
13.46521151 9.19956386 9.43708153
12.72328488 11.28776726 10.54548697
10.97472140 10.50065364 6.25508082
13.14967718 7.00790641 8.08080234
12.98141862 11.26458789 7.95856891
13.53927608 9.09306535 3.91576913
11.26844623 9.65825092 2.65357780
10.62355663 11.54714781 1.29844224
13.27388226 9.04268337 1.43896915
12.92832841 11.13530631 2.44340681
14.96498563 11.74063987 9.33634082
17.47217679 9.20295916 9.28823896
17.30642822 11.34252672 0.07374655
15.30440043 9.73952682 8.07808751
14.98365682 11.75929538 6.71345277
17.17827894 9.14289927 6.74226300
17.01364098 11.26847666 8.04161391
15.34632149 9.75471766 5.37990123
14.89927810 11.61476424 3.89807930
17.14218019 9.50848909 3.66170615
18.56166580 10.28795125 5.48339270
17.39748098 8.97179797 1.11450935
17.20377897 11.93550566 2.64168323
19.45836633 9.65398425 10.55672169
19.23188112 11.76189608 9.28325532
21.66565261 9.14302110 9.38201284
21.03463826 11.23485507 10.65685267
19.59059249 9.64702248 7.97409061
21.82964860 9.00513933 6.94880579
21.35283935 11.16379250 8.11995066
20.47891323 9.46874917 5.43308154
19.12990669 11.97186217 3.95181036
21.77798738 9.33904537 3.61384116
21.52095059 11.43508453 5.79031295
20.94748839 11.37294308 2.26054545
21.68456901 9.13176912 1.25583061
12.72236518 3.13331144 0.02362747
12.31636347 3.22747812 7.57069435
11.90792135 0.19494906 5.31968391
13.01766697 0.27147622 4.29969586
17.14836966 2.87926888 0.19916952
15.30157367 1.69151943 5.27080221
21.37604499 2.96642309 2.76244966
11.36836205 5.53462283 0.16368800
11.11679049 7.27567880 6.18858725
13.12653593 4.35718963 6.85143188
11.75534005 5.12567203 2.63153273
13.24395802 5.04495220 2.00533362
13.68411664 6.32788783 2.70723784
15.84813384 4.99036015 0.70050495
15.49391368 7.55977209 3.81467114
16.44853775 7.25961234 4.83084980
16.91839718 4.15804416 1.02197274
22.42727486 5.49582778 0.08536778
21.57718042 6.73315095 10.56026936
21.34748372 5.92320670 6.95278093
21.53645972 6.75819701 7.95560387
19.13625487 8.19894398 3.91956157
10.61911193 11.45381692 9.15173933
10.31863761 11.60904497 6.14251369
11.17219134 8.36894953 5.05651274
12.73613441 11.49899150 5.05753852
15.24080483 10.04056545 0.32213991
15.50715445 10.24427748 1.86622528
14.82703636 11.14172153 1.00320657
19.11040556 11.51589639 6.40659375
21.32772437 10.77704990 3.56302682
10.40284819 2.83895574 3.55352690
21.44922725 3.00315925 7.84887252
11.69581840 9.25222925 7.89572198
13.38060839 6.99607494 5.36406991
17.28286614 6.93907940 10.59073184
15.03349619 6.38460714 3.14974552
18.92252716 7.65332660 6.51914787
10.64566923 12.32805268 4.94054330
19.01302413 10.23156037 2.23691947
30.98744134 6.33207899 5.33260000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 78973
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 78908
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 78910
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 78820
maximum and minimum number of plane-waves per node : 78973 78820
maximum number of plane-waves: 78973
maximum index in each direction:
IXMAX= 53 IYMAX= 20 IZMAX= 17
IXMIN= -53 IYMIN= -20 IZMIN= -17
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 216 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 1052529. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 27758. kBytes
fftplans : 40052. kBytes
grid : 112066. kBytes
one-center: 666. kBytes
wavefun : 841987. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX =107 NGY = 41 NGZ = 35
(NGX =320 NGY =128 NGZ =108)
gives a total of 153545 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1086.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2336
Maximum index for augmentation-charges 1060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.109
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 5x 2x 2
FEWALD: cpu time 0.0487: real time 0.0487
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.5017: real time 0.5016
SETDIJ: cpu time 0.0488: real time 0.0488
EDDAV: cpu time 37.2588: real time 37.3043
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 37.8136: real time 37.8590
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.9152396E+04 (-0.4563970E+05)
number of electron 1086.0000000 magnetization
augmentation part 1086.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 964.07079775
Ewald energy TEWEN = 747919.72622876
-Hartree energ DENC = -801570.14027355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2943.19508789
PAW double counting = 47875.41932443 -46809.84484611
entropy T*S EENTRO = -0.00206555
eigenvalues EBANDS = -1817.60581448
atomic energy EATOM = 59647.57733618
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9152.39577533 eV
energy without entropy = 9152.39784088 energy(sigma->0) = 9152.39646385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 43.1047: real time 43.1540
DOS: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 43.1076: real time 43.1569
eigenvalue-minimisations : 6840
total energy-change (2. order) :-0.9582261E+04 (-0.9261695E+04)
number of electron 1086.0000000 magnetization
augmentation part 1086.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 964.07079775
Ewald energy TEWEN = 747919.72622876
-Hartree energ DENC = -801570.14027355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2943.19508789
PAW double counting = 47875.41932443 -46809.84484611
entropy T*S EENTRO = 0.00254968
eigenvalues EBANDS = -11399.87108937
atomic energy EATOM = 59647.57733618
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.86488434 eV
energy without entropy = -429.86743401 energy(sigma->0) = -429.86573423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 38.8550: real time 38.9041
DOS: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 38.8578: real time 38.9069
eigenvalue-minimisations : 5888
total energy-change (2. order) :-0.1210969E+04 (-0.1193838E+04)
number of electron 1086.0000000 magnetization
augmentation part 1086.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 964.07079775
Ewald energy TEWEN = 747919.72622876
-Hartree energ DENC = -801570.14027355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2943.19508789
PAW double counting = 47875.41932443 -46809.84484611
entropy T*S EENTRO = -0.02811799
eigenvalues EBANDS = -12610.80925002
atomic energy EATOM = 59647.57733618
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1640.83371265 eV
energy without entropy = -1640.80559466 energy(sigma->0) = -1640.82433999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------