vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.28 23:26:25
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE, Gaussian smear (after MD NPT test-2)
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 4146
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
NPAR = 6
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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
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
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!!)
POSCAR: (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE
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 0.004 0.978 0.973- 182 1.53 107 1.62 73 1.73 204 2.10
2 0.160 0.194 0.100- 76 1.61 87 1.64 74 1.70 75 2.12
3 0.066 0.037 0.234- 74 1.60 174 1.63 77 1.75 111 2.17
4 0.201 0.180 0.343- 80 1.54 77 1.57 78 1.61
5 0.969 0.171 0.685- 178 1.51 85 1.54 81 1.57 83 2.10
6 0.172 0.186 0.654- 88 1.57 81 1.60 82 1.66 98 2.20
7 0.987 0.965 0.710- 115 1.55 119 1.56 85 1.59 216 1.60
8 0.147 0.120 0.878- 73 1.57 87 1.57 88 1.58 86 1.68
9 0.094 0.414 0.068- 90 1.58 198 1.61 89 1.72
10 0.204 0.580 0.155- 96 1.56 91 1.60 92 1.69 90 1.81
11 0.036 0.313 0.280- 79 1.50 75 1.54 176 1.54 186 2.04
12 0.179 0.539 0.395- 95 1.52 94 1.59 100 1.60 96 1.60
13 0.020 0.381 0.677- 180 1.59 93 1.60 97 1.63 194 2.17
14 0.255 0.382 0.737- 101 1.50 99 1.57 104 1.66 97 2.18
15 0.965 0.312 0.910- 198 1.56 184 1.56 83 1.59 172 1.65
16 0.133 0.525 0.855- 102 1.57 89 1.63 200 1.83 99 2.03
17 0.886 0.599 0.989- 187 1.53 188 1.56 103 1.61 199 1.99 202 2.15
18 0.194 0.899 0.111- 106 1.57 105 1.65 108 1.98
19 0.036 0.706 0.179- 91 1.55 206 1.57 109 1.61
20 0.127 0.827 0.339- 111 1.51 110 1.57 116 1.60 109 2.16 206 2.17
21 0.973 0.637 0.426- 113 1.59 210 1.72 95 1.99 196 2.14 206 2.17 192 2.20
22 0.075 0.808 0.578- 114 1.59 116 1.62 115 1.71 117 2.03 113 2.08
23 0.027 0.711 0.810- 117 1.58 200 1.64 214 1.78 103 1.94
24 0.163 0.873 0.863- 120 1.53 118 1.55 105 1.57 119 2.13
25 0.311 0.075 0.014- 108 1.53 86 1.57 135 1.57 76 1.65
26 0.546 0.192 0.145- 124 1.54 121 1.64 122 1.68 128 2.17
27 0.492 0.893 0.341- 112 1.59 158 1.62 159 1.63 125 1.69
28 0.518 0.107 0.366- 126 1.58 125 1.62 129 1.96 127 2.09 128 2.10
29 0.329 0.105 0.514- 78 1.53 129 1.56 82 1.63 131 2.13
30 0.532 0.188 0.673- 136 1.51 130 1.57 133 1.77 132 2.02
31 0.263 0.843 0.664- 167 1.56 120 1.58 114 1.59 163 1.62
32 0.488 0.136 0.911- 135 1.56 121 1.61 134 1.63 133 1.66
33 0.443 0.420 0.142- 123 1.56 137 1.65 138 1.66 141 1.66
34 0.507 0.620 0.193- 144 1.60 138 1.62 154 1.67 139 1.75
35 0.376 0.278 0.298- 141 1.51 84 1.52 80 1.60 127 1.62
36 0.528 0.525 0.446- 143 1.59 148 1.60 147 1.61 142 2.14
37 0.155 0.348 0.492- 98 1.54 94 1.56 93 1.60 79 2.14
38 0.500 0.431 0.655- 147 1.50 146 1.59 145 1.62 151 2.16
39 0.365 0.302 0.536- 145 1.56 131 1.56 84 1.57
40 0.431 0.428 0.898- 137 1.54 150 1.56 149 1.64 101 2.01
41 0.264 0.690 0.941- 153 1.55 157 1.56 92 1.70 102 2.06
42 0.615 0.722 0.015- 154 1.59 140 1.63 155 1.90 201 2.10 156 2.17
43 0.420 0.802 0.120- 155 1.61 139 1.62 112 1.73 106 2.09 157 2.12
44 0.312 0.823 0.440- 161 1.52 159 1.53 110 1.54 163 1.59
45 0.355 0.625 0.492- 100 1.56 143 1.56 161 1.59 165 1.60
46 0.626 0.832 0.519- 158 1.57 164 1.59 162 1.59 211 2.09
47 0.334 0.575 0.732- 151 1.54 104 1.57 165 1.57
48 0.417 0.792 0.797- 166 1.50 167 1.56 168 1.64 153 2.11
49 0.678 0.938 0.990- 215 1.58 169 1.73 160 1.89 203 2.06
50 0.840 0.219 0.077- 171 1.52 170 1.54 172 1.58 173 2.20
51 0.697 0.050 0.207- 122 1.54 160 1.63 126 2.02 173 2.19
52 0.902 0.154 0.303- 174 1.57 175 1.62 176 1.63 173 1.69
53 0.752 0.986 0.469- 207 1.54 177 1.56 164 1.59 212 1.73
54 0.808 0.177 0.530- 177 1.58 178 1.58 179 1.61 175 1.62
55 0.510 0.977 0.756- 168 1.54 134 1.60 181 1.71 130 1.90
56 0.818 0.072 0.920- 170 1.60 169 1.69 182 1.74 203 2.06
57 0.688 0.355 0.058- 185 1.56 171 1.57 183 1.59 124 2.10
58 0.933 0.511 0.201- 192 1.52 186 1.57 187 1.58 190 1.60
59 0.608 0.359 0.306- 142 1.55 189 1.62 123 1.86 128 2.05
60 0.770 0.488 0.351- 190 1.55 189 1.62 191 1.68 196 2.17
61 0.668 0.345 0.547- 132 1.58 179 1.67 146 1.69 193 2.15 142 2.16
62 0.845 0.495 0.588- 194 1.56 193 1.57 196 1.82 195 1.98 180 2.19
63 0.618 0.332 0.834- 197 1.58 183 1.58 149 1.60 136 2.06
64 0.791 0.449 0.880- 199 1.61 197 1.76 184 1.77 185 1.82 188 2.11
65 0.539 0.613 0.815- 140 1.67 152 1.69 150 1.94 166 2.09
66 0.840 0.788 0.060- 202 1.52 201 1.53 208 1.57 204 2.12 215 2.16
67 0.663 0.673 0.342- 144 1.55 191 1.60 205 1.64
68 0.763 0.848 0.272- 208 1.54 205 1.61 209 1.69 207 2.14
69 0.660 0.626 0.614- 211 1.51 195 1.55 152 1.56 148 1.96
70 0.839 0.801 0.484- 209 1.53 210 1.56 212 1.67 162 2.06
71 0.643 0.809 0.776- 156 1.49 213 1.61 181 1.64
72 0.845 0.848 0.821- 213 1.59 216 1.59 214 1.76 204 2.04 215 2.21
73 0.064 0.059 0.904- 8 1.57 1 1.73
74 0.100 0.104 0.143- 3 1.60 2 1.70
75 0.099 0.300 0.185- 11 1.54 2 2.12
76 0.257 0.148 0.089- 2 1.61 25 1.65
77 0.149 0.095 0.305- 4 1.57 3 1.75
78 0.270 0.127 0.419- 29 1.53 4 1.61
79 0.087 0.274 0.371- 11 1.50 37 2.14
80 0.279 0.232 0.290- 4 1.54 35 1.60
81 0.067 0.172 0.639- 5 1.57 6 1.60
82 0.251 0.120 0.602- 29 1.63 6 1.66
83 0.982 0.276 0.794- 15 1.59 5 2.10
84 0.380 0.307 0.413- 35 1.52 39 1.57
85 0.972 0.071 0.714- 5 1.54 7 1.59
86 0.239 0.066 0.923- 25 1.57 8 1.68
87 0.133 0.185 0.975- 8 1.57 2 1.64
88 0.173 0.176 0.777- 6 1.57 8 1.58
89 0.104 0.498 0.975- 16 1.63 9 1.72
90 0.178 0.467 0.111- 9 1.58 10 1.81
91 0.119 0.646 0.156- 19 1.55 10 1.60
92 0.260 0.634 0.058- 10 1.69 41 1.70
93 0.071 0.371 0.566- 37 1.60 13 1.60
94 0.181 0.441 0.444- 37 1.56 12 1.59
95 0.090 0.574 0.439- 12 1.52 21 1.99
96 0.206 0.555 0.274- 10 1.56 12 1.60
97 0.112 0.413 0.736- 13 1.63 14 2.18
98 0.219 0.309 0.576- 37 1.54 6 2.20
99 0.212 0.414 0.843- 14 1.57 16 2.03
100 0.266 0.584 0.447- 45 1.56 12 1.60
101 0.338 0.372 0.803- 14 1.50 40 2.01
102 0.217 0.588 0.847- 16 1.57 41 2.06
103 0.952 0.664 0.924- 17 1.61 23 1.94
104 0.287 0.484 0.700- 47 1.57 14 1.66
105 0.185 0.875 0.985- 24 1.57 18 1.65
106 0.289 0.854 0.119- 18 1.57 43 2.09
107 0.063 0.965 0.080- 1 1.62
108 0.286 0.990 0.076- 25 1.53 18 1.98
109 0.099 0.794 0.176- 19 1.61 20 2.16
110 0.229 0.815 0.368- 44 1.54 20 1.57
111 0.129 0.910 0.269- 20 1.51 3 2.17
112 0.468 0.856 0.227- 27 1.59 43 1.73
113 0.028 0.687 0.517- 21 1.59 22 2.08
114 0.174 0.797 0.623- 31 1.59 22 1.59
115 0.030 0.906 0.622- 7 1.55 22 1.71
116 0.080 0.830 0.452- 20 1.60 22 1.62
117 0.023 0.723 0.686- 23 1.58 22 2.03
118 0.153 0.770 0.871- 24 1.55
119 0.042 0.937 0.809- 7 1.56 24 2.13
120 0.228 0.884 0.772- 24 1.53 31 1.58
121 0.533 0.168 0.020- 32 1.61 26 1.64
122 0.635 0.124 0.160- 51 1.54 26 1.68
123 0.534 0.408 0.201- 33 1.56 59 1.86
124 0.596 0.282 0.150- 26 1.54 57 2.10
125 0.494 0.006 0.328- 28 1.62 27 1.69
126 0.614 0.074 0.330- 28 1.58 51 2.02
127 0.440 0.193 0.274- 35 1.62 28 2.09
128 0.576 0.226 0.308- 59 2.05 28 2.10 26 2.17
129 0.429 0.097 0.480- 29 1.56 28 1.96
130 0.546 0.084 0.686- 30 1.57 55 1.90
131 0.405 0.213 0.580- 39 1.56 29 2.13
132 0.612 0.257 0.573- 61 1.58 30 2.02
133 0.478 0.191 0.797- 32 1.66 30 1.77
134 0.510 0.038 0.860- 55 1.60 32 1.63
135 0.390 0.118 0.948- 32 1.56 25 1.57
136 0.608 0.219 0.742- 30 1.51 63 2.06
137 0.422 0.405 0.016- 40 1.54 33 1.65
138 0.452 0.527 0.177- 34 1.62 33 1.66
139 0.437 0.715 0.192- 43 1.62 34 1.75
140 0.596 0.651 0.920- 42 1.63 65 1.67
141 0.383 0.356 0.223- 35 1.51 33 1.66
142 0.591 0.398 0.417- 59 1.55 36 2.14 61 2.16
143 0.435 0.575 0.436- 45 1.56 36 1.59
144 0.577 0.639 0.286- 67 1.55 34 1.60
145 0.426 0.363 0.606- 39 1.56 38 1.62
146 0.598 0.390 0.636- 38 1.59 61 1.69
147 0.496 0.493 0.561- 38 1.50 36 1.61
148 0.601 0.598 0.479- 36 1.60 69 1.96
149 0.523 0.374 0.867- 63 1.60 40 1.64
150 0.484 0.519 0.899- 40 1.56 65 1.94
151 0.428 0.532 0.741- 47 1.54 38 2.16
152 0.619 0.598 0.722- 69 1.56 65 1.69
153 0.335 0.687 0.852- 41 1.55 48 2.11
154 0.575 0.650 0.093- 42 1.59 34 1.67
155 0.509 0.787 0.050- 43 1.61 42 1.90
156 0.635 0.822 0.892- 71 1.49 42 2.17
157 0.332 0.750 0.003- 41 1.56 43 2.12
158 0.564 0.848 0.421- 46 1.57 27 1.62
159 0.395 0.868 0.392- 44 1.53 27 1.63
160 0.653 0.975 0.129- 51 1.63 49 1.89
161 0.348 0.731 0.471- 44 1.52 45 1.59
162 0.704 0.775 0.466- 46 1.59 70 2.06
163 0.297 0.874 0.548- 44 1.59 31 1.62
164 0.678 0.925 0.524- 46 1.59 53 1.59
165 0.338 0.611 0.616- 47 1.57 45 1.60
166 0.505 0.745 0.777- 48 1.50 65 2.09
167 0.356 0.802 0.699- 48 1.56 31 1.56
168 0.455 0.896 0.795- 55 1.54 48 1.64
169 0.716 0.024 0.910- 56 1.69 49 1.73
170 0.801 0.162 0.986- 50 1.54 56 1.60
171 0.774 0.296 0.079- 50 1.52 57 1.57
172 0.920 0.250 0.004- 50 1.58 15 1.65
173 0.817 0.135 0.217- 52 1.69 51 2.19 50 2.20
174 0.971 0.076 0.279- 52 1.57 3 1.63
175 0.864 0.175 0.419- 52 1.62 54 1.62
176 0.961 0.242 0.269- 11 1.54 52 1.63
177 0.763 0.082 0.517- 53 1.56 54 1.58
178 0.890 0.179 0.610- 5 1.51 54 1.58
179 0.749 0.267 0.542- 54 1.61 61 1.67
180 0.985 0.476 0.638- 13 1.59 62 2.19
181 0.604 0.910 0.755- 71 1.64 55 1.71
182 0.912 0.023 0.979- 1 1.53 56 1.74
183 0.656 0.313 0.949- 63 1.58 57 1.59
184 0.890 0.383 0.889- 15 1.56 64 1.77
185 0.743 0.435 0.011- 57 1.56 64 1.82
186 0.994 0.425 0.202- 58 1.57 11 2.04
187 0.923 0.549 0.085- 17 1.53 58 1.58
188 0.908 0.528 0.902- 17 1.56 64 2.11
189 0.703 0.412 0.305- 60 1.62 59 1.62
190 0.845 0.483 0.266- 60 1.55 58 1.60
191 0.723 0.586 0.315- 67 1.60 60 1.68
192 0.964 0.595 0.260- 58 1.52 21 2.20
193 0.769 0.446 0.524- 62 1.57 61 2.15
194 0.881 0.405 0.633- 62 1.56 13 2.17
195 0.754 0.585 0.631- 69 1.55 62 1.98
196 0.875 0.536 0.457- 62 1.82 21 2.14 60 2.17
197 0.698 0.401 0.815- 63 1.58 64 1.76
198 0.036 0.360 0.980- 15 1.56 9 1.61
199 0.780 0.553 0.911- 64 1.61 17 1.99
200 0.052 0.604 0.798- 23 1.64 16 1.83
201 0.754 0.735 0.039- 66 1.53 42 2.10
202 0.911 0.717 0.082- 66 1.52 17 2.15
203 0.775 0.017 0.060- 49 2.06 56 2.06
204 0.918 0.868 0.955- 72 2.04 1 2.10 66 2.12
205 0.699 0.761 0.278- 68 1.61 67 1.64
206 0.040 0.714 0.303- 19 1.57 20 2.17 21 2.17
207 0.741 0.974 0.349- 53 1.54 68 2.14
208 0.814 0.832 0.168- 68 1.54 66 1.57
209 0.837 0.813 0.363- 70 1.53 68 1.69
210 0.893 0.711 0.470- 70 1.56 21 1.72
211 0.644 0.726 0.626- 69 1.51 46 2.09
212 0.839 0.913 0.495- 70 1.67 53 1.73
213 0.749 0.831 0.769- 72 1.59 71 1.61
214 0.916 0.756 0.799- 72 1.76 23 1.78
215 0.763 0.878 0.962- 49 1.58 66 2.16 72 2.21
216 0.897 0.914 0.743- 72 1.59 7 1.60
LATTYP: Found a simple tetragonal cell.
ALAT = 14.8801871200
C/A-ratio = 0.8517577909
Lattice vectors:
A1 = ( 14.8801871200, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 14.8801871200, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.6743153100)
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 .
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 : 2806.3465
direct lattice vectors reciprocal lattice vectors
14.880187120 0.000000000 0.000000000 0.067203456 0.000000000 0.000000000
0.000000000 14.880187120 0.000000000 0.000000000 0.067203456 0.000000000
0.000000000 0.000000000 12.674315310 0.000000000 0.000000000 0.078899726
length of vectors
14.880187120 14.880187120 12.674315310 0.067203456 0.067203456 0.078899726
position of ions in fractional coordinates (direct lattice)
0.004413270 0.978183000 0.972634000
0.159794000 0.193926000 0.099771700
0.066286200 0.037390000 0.233715000
0.200815000 0.180380000 0.343019000
0.968672000 0.170704000 0.684519000
0.172417000 0.185750000 0.653813000
0.987434000 0.965084000 0.710149000
0.146981000 0.119821000 0.878313000
0.093785300 0.413714000 0.067674600
0.203503000 0.579517000 0.155037000
0.035733500 0.312772000 0.280291000
0.179111000 0.539067000 0.395132000
0.020068100 0.381020000 0.676655000
0.255200000 0.382088000 0.737065000
0.965088000 0.312469000 0.909583000
0.133088000 0.525025000 0.854897000
0.886138000 0.598861000 0.989384000
0.194015000 0.899010000 0.111072000
0.036194500 0.705574000 0.178991000
0.127249000 0.826920000 0.338618000
0.973438000 0.637427000 0.425671000
0.074978300 0.808246000 0.577586000
0.026617800 0.710753000 0.810069000
0.162522000 0.873327000 0.863357000
0.310690000 0.075010900 0.013809400
0.546471000 0.192025000 0.145365000
0.492174000 0.893081000 0.341367000
0.518137000 0.106751000 0.365914000
0.328914000 0.104761000 0.513888000
0.531639000 0.187756000 0.672804000
0.263315000 0.843466000 0.664086000
0.488023000 0.136499000 0.910782000
0.443193000 0.419645000 0.142109000
0.507139000 0.620085000 0.192696000
0.375756000 0.277817000 0.298381000
0.528108000 0.524664000 0.445591000
0.155114000 0.348039000 0.491686000
0.500081000 0.430676000 0.654515000
0.364672000 0.302186000 0.535569000
0.430837000 0.428034000 0.898026000
0.263880000 0.690415000 0.941385000
0.615454000 0.722059000 0.014885800
0.419695000 0.802291000 0.119624000
0.312226000 0.822542000 0.439814000
0.355144000 0.625231000 0.491890000
0.626455000 0.832281000 0.519245000
0.333618000 0.574661000 0.732057000
0.417208000 0.792146000 0.797339000
0.678483000 0.937772000 0.990003000
0.840188000 0.218921000 0.076982600
0.696742000 0.050316200 0.206736000
0.902462000 0.153589000 0.302609000
0.752244000 0.986286000 0.468856000
0.808428000 0.177303000 0.529819000
0.510075000 0.976896000 0.756240000
0.818442000 0.072450300 0.920207000
0.688055000 0.355079000 0.057969200
0.932639000 0.510969000 0.201398000
0.607651000 0.359430000 0.305636000
0.770322000 0.488075000 0.351477000
0.668296000 0.344638000 0.547420000
0.845069000 0.495439000 0.587869000
0.618156000 0.332145000 0.834071000
0.790889000 0.449228000 0.879685000
0.539392000 0.612681000 0.815363000
0.840103000 0.788226000 0.059665500
0.663283000 0.672517000 0.342383000
0.762505000 0.848141000 0.271836000
0.659817000 0.626123000 0.613619000
0.839341000 0.800992000 0.483524000
0.642793000 0.808684000 0.775925000
0.844776000 0.848366000 0.820954000
0.063754400 0.059193500 0.903905000
0.100417000 0.103826000 0.143124000
0.098857000 0.299958000 0.184960000
0.256926000 0.147777000 0.088952200
0.148747000 0.094622100 0.305497000
0.269694000 0.127277000 0.419135000
0.087404700 0.273576000 0.371123000
0.278755000 0.231580000 0.289908000
0.066623400 0.172485000 0.639426000
0.250814000 0.120104000 0.602076000
0.982169000 0.276033000 0.793638000
0.379935000 0.307430000 0.412897000
0.972007000 0.070642900 0.714183000
0.239149000 0.066337400 0.923251000
0.133416000 0.184916000 0.974846000
0.173394000 0.175790000 0.777336000
0.103845000 0.497658000 0.974865000
0.177719000 0.466798000 0.111474000
0.118940000 0.645509000 0.155876000
0.259709000 0.634178000 0.058062600
0.070895800 0.370777000 0.565811000
0.181446000 0.440783000 0.444324000
0.090294300 0.573754000 0.438836000
0.206403000 0.555038000 0.274308000
0.111897000 0.412748000 0.735964000
0.218891000 0.309196000 0.575925000
0.211903000 0.413973000 0.843202000
0.266313000 0.583915000 0.447174000
0.338458000 0.372166000 0.802999000
0.217300000 0.588388000 0.846761000
0.952108000 0.664307000 0.923633000
0.287400000 0.484249000 0.699713000
0.184987000 0.875425000 0.984567000
0.289172000 0.853953000 0.119231000
0.062989000 0.964506000 0.079567000
0.285940000 0.990191000 0.075703800
0.099074800 0.793730000 0.176360000
0.229267000 0.815330000 0.367703000
0.129188000 0.909503000 0.269119000
0.468250000 0.856426000 0.226598000
0.027848000 0.687431000 0.516576000
0.174146000 0.796651000 0.622735000
0.029586900 0.906403000 0.622440000
0.080372800 0.829987000 0.452286000
0.022709100 0.723226000 0.686320000
0.153122000 0.769654000 0.871229000
0.042365400 0.936682000 0.809330000
0.228064000 0.883900000 0.771581000
0.533469000 0.168337000 0.019757300
0.635397000 0.123560000 0.160085000
0.534284000 0.407595000 0.201330000
0.596490000 0.282431000 0.150304000
0.493605000 0.005967020 0.328070000
0.614442000 0.074380300 0.329851000
0.439829000 0.192661000 0.273712000
0.575673000 0.225605000 0.308350000
0.429402000 0.096715000 0.479560000
0.545694000 0.083627800 0.686176000
0.404849000 0.212744000 0.579873000
0.611754000 0.257250000 0.572758000
0.478059000 0.191463000 0.797301000
0.510325000 0.038193000 0.860215000
0.389799000 0.117942000 0.948463000
0.608044000 0.218788000 0.741872000
0.421927000 0.405415000 0.015796700
0.451958000 0.526962000 0.176542000
0.437038000 0.714546000 0.191811000
0.595792000 0.650770000 0.920145000
0.382586000 0.356145000 0.223067000
0.590639000 0.397702000 0.417436000
0.434552000 0.575307000 0.436066000
0.576966000 0.639107000 0.285714000
0.425541000 0.362654000 0.605954000
0.597562000 0.390211000 0.636452000
0.496082000 0.492829000 0.561071000
0.600539000 0.598416000 0.479021000
0.523453000 0.373988000 0.867043000
0.483635000 0.518617000 0.898817000
0.427566000 0.532499000 0.741431000
0.619073000 0.597512000 0.721669000
0.335213000 0.686591000 0.852294000
0.574525000 0.649789000 0.093350800
0.509289000 0.786655000 0.050330600
0.634614000 0.821810000 0.891716000
0.332060000 0.750114000 0.002513790
0.563942000 0.848062000 0.421154000
0.394512000 0.868083000 0.391874000
0.653205000 0.974649000 0.129252000
0.347811000 0.730562000 0.471380000
0.704149000 0.774772000 0.466488000
0.296895000 0.873755000 0.548223000
0.678391000 0.925271000 0.523975000
0.337911000 0.610761000 0.615659000
0.504728000 0.744736000 0.776893000
0.355527000 0.802449000 0.698698000
0.455064000 0.895879000 0.794936000
0.716487000 0.023521200 0.909649000
0.801033000 0.162166000 0.986453000
0.773662000 0.296451000 0.078866800
0.919836000 0.250456000 0.003583980
0.816962000 0.134633000 0.217131000
0.971137000 0.076206300 0.278602000
0.863752000 0.174650000 0.419478000
0.960705000 0.241713000 0.269369000
0.763303000 0.081775900 0.517405000
0.889728000 0.179065000 0.609998000
0.748787000 0.266573000 0.542440000
0.984513000 0.476074000 0.637678000
0.604108000 0.910444000 0.755379000
0.911575000 0.022673500 0.978901000
0.656165000 0.313337000 0.948768000
0.889768000 0.383478000 0.889128000
0.742884000 0.435303000 0.010808400
0.993791000 0.424832000 0.201807000
0.923076000 0.548880000 0.085268000
0.907625000 0.527829000 0.902440000
0.703474000 0.411543000 0.305106000
0.844794000 0.483329000 0.265982000
0.723323000 0.586122000 0.315063000
0.963602000 0.594735000 0.259659000
0.769042000 0.446370000 0.523647000
0.880828000 0.404725000 0.632818000
0.754120000 0.585186000 0.630865000
0.874662000 0.536080000 0.457340000
0.697589000 0.400680000 0.815310000
0.036345300 0.360123000 0.980400000
0.779576000 0.553173000 0.911083000
0.051762000 0.604173000 0.798276000
0.754113000 0.734891000 0.039276400
0.910747000 0.717268000 0.082155700
0.774927000 0.016884400 0.059877700
0.917670000 0.867828000 0.955014000
0.698765000 0.760926000 0.277719000
0.039892200 0.714315000 0.302742000
0.740959000 0.974306000 0.348862000
0.813987000 0.832117000 0.168311000
0.836867000 0.813459000 0.363491000
0.892874000 0.711335000 0.469625000
0.643677000 0.726008000 0.625566000
0.839305000 0.912736000 0.495181000
0.748589000 0.831459000 0.769470000
0.916446000 0.756127000 0.798638000
0.762650000 0.878117000 0.961655000
0.897032000 0.913959000 0.742693000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.022401152 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.022401152 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.026299909 0.000000000 0.000000000 0.333333333
Length of vectors
0.022401152 0.022401152 0.026299909
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.022401 0.000000 0.000000 2.000000
0.000000 0.022401 0.000000 2.000000
0.022401 0.022401 0.000000 2.000000
-0.022401 0.022401 0.000000 2.000000
0.000000 0.000000 0.026300 2.000000
0.022401 0.000000 0.026300 2.000000
0.000000 0.022401 0.026300 2.000000
-0.022401 0.000000 0.026300 2.000000
0.000000 -0.022401 0.026300 2.000000
0.022401 0.022401 0.026300 2.000000
-0.022401 0.022401 0.026300 2.000000
-0.022401 -0.022401 0.026300 2.000000
0.022401 -0.022401 0.026300 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 4146
number of dos NEDOS = 301 number of ions NIONS = 216
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 409600
max r-space proj IRMAX = 1658 max aug-charges IRDMAX= 5079
dimension x,y,z NGX = 80 NGY = 80 NGZ = 64
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 128
support grid NGXF= 160 NGYF= 160 NGZF= 128
ions per type = 72 144
NGX,Y,Z is equivalent to a cutoff of 8.94, 8.94, 8.39 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.88, 17.88, 16.79 a.u.
SYSTEM = (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE
POSCAR = (SiO2)72 , quasi-shifts, GW0 DFT GGA PBE
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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.27 24.27 20.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 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= -0.506E-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 = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1152.0000 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 = 0.60E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.99 87.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.216686 2.299203 20.141047 1.480325
Thomas-Fermi vector in A = 2.352032
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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 3570
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 : 2806.35
direct lattice vectors reciprocal lattice vectors
14.880187120 0.000000000 0.000000000 0.067203456 0.000000000 0.000000000
0.000000000 14.880187120 0.000000000 0.000000000 0.067203456 0.000000000
0.000000000 0.000000000 12.674315310 0.000000000 0.000000000 0.078899726
length of vectors
14.880187120 14.880187120 12.674315310 0.067203456 0.067203456 0.078899726
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02240115 0.00000000 0.00000000 0.074
0.00000000 0.02240115 0.00000000 0.074
0.02240115 0.02240115 0.00000000 0.074
-0.02240115 0.02240115 0.00000000 0.074
0.00000000 0.00000000 0.02629991 0.074
0.02240115 0.00000000 0.02629991 0.074
0.00000000 0.02240115 0.02629991 0.074
-0.02240115 0.00000000 0.02629991 0.074
0.00000000 -0.02240115 0.02629991 0.074
0.02240115 0.02240115 0.02629991 0.074
-0.02240115 0.02240115 0.02629991 0.074
-0.02240115 -0.02240115 0.02629991 0.074
0.02240115 -0.02240115 0.02629991 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.00441327 0.97818300 0.97263400
0.15979400 0.19392600 0.09977170
0.06628620 0.03739000 0.23371500
0.20081500 0.18038000 0.34301900
0.96867200 0.17070400 0.68451900
0.17241700 0.18575000 0.65381300
0.98743400 0.96508400 0.71014900
0.14698100 0.11982100 0.87831300
0.09378530 0.41371400 0.06767460
0.20350300 0.57951700 0.15503700
0.03573350 0.31277200 0.28029100
0.17911100 0.53906700 0.39513200
0.02006810 0.38102000 0.67665500
0.25520000 0.38208800 0.73706500
0.96508800 0.31246900 0.90958300
0.13308800 0.52502500 0.85489700
0.88613800 0.59886100 0.98938400
0.19401500 0.89901000 0.11107200
0.03619450 0.70557400 0.17899100
0.12724900 0.82692000 0.33861800
0.97343800 0.63742700 0.42567100
0.07497830 0.80824600 0.57758600
0.02661780 0.71075300 0.81006900
0.16252200 0.87332700 0.86335700
0.31069000 0.07501090 0.01380940
0.54647100 0.19202500 0.14536500
0.49217400 0.89308100 0.34136700
0.51813700 0.10675100 0.36591400
0.32891400 0.10476100 0.51388800
0.53163900 0.18775600 0.67280400
0.26331500 0.84346600 0.66408600
0.48802300 0.13649900 0.91078200
0.44319300 0.41964500 0.14210900
0.50713900 0.62008500 0.19269600
0.37575600 0.27781700 0.29838100
0.52810800 0.52466400 0.44559100
0.15511400 0.34803900 0.49168600
0.50008100 0.43067600 0.65451500
0.36467200 0.30218600 0.53556900
0.43083700 0.42803400 0.89802600
0.26388000 0.69041500 0.94138500
0.61545400 0.72205900 0.01488580
0.41969500 0.80229100 0.11962400
0.31222600 0.82254200 0.43981400
0.35514400 0.62523100 0.49189000
0.62645500 0.83228100 0.51924500
0.33361800 0.57466100 0.73205700
0.41720800 0.79214600 0.79733900
0.67848300 0.93777200 0.99000300
0.84018800 0.21892100 0.07698260
0.69674200 0.05031620 0.20673600
0.90246200 0.15358900 0.30260900
0.75224400 0.98628600 0.46885600
0.80842800 0.17730300 0.52981900
0.51007500 0.97689600 0.75624000
0.81844200 0.07245030 0.92020700
0.68805500 0.35507900 0.05796920
0.93263900 0.51096900 0.20139800
0.60765100 0.35943000 0.30563600
0.77032200 0.48807500 0.35147700
0.66829600 0.34463800 0.54742000
0.84506900 0.49543900 0.58786900
0.61815600 0.33214500 0.83407100
0.79088900 0.44922800 0.87968500
0.53939200 0.61268100 0.81536300
0.84010300 0.78822600 0.05966550
0.66328300 0.67251700 0.34238300
0.76250500 0.84814100 0.27183600
0.65981700 0.62612300 0.61361900
0.83934100 0.80099200 0.48352400
0.64279300 0.80868400 0.77592500
0.84477600 0.84836600 0.82095400
0.06375440 0.05919350 0.90390500
0.10041700 0.10382600 0.14312400
0.09885700 0.29995800 0.18496000
0.25692600 0.14777700 0.08895220
0.14874700 0.09462210 0.30549700
0.26969400 0.12727700 0.41913500
0.08740470 0.27357600 0.37112300
0.27875500 0.23158000 0.28990800
0.06662340 0.17248500 0.63942600
0.25081400 0.12010400 0.60207600
0.98216900 0.27603300 0.79363800
0.37993500 0.30743000 0.41289700
0.97200700 0.07064290 0.71418300
0.23914900 0.06633740 0.92325100
0.13341600 0.18491600 0.97484600
0.17339400 0.17579000 0.77733600
0.10384500 0.49765800 0.97486500
0.17771900 0.46679800 0.11147400
0.11894000 0.64550900 0.15587600
0.25970900 0.63417800 0.05806260
0.07089580 0.37077700 0.56581100
0.18144600 0.44078300 0.44432400
0.09029430 0.57375400 0.43883600
0.20640300 0.55503800 0.27430800
0.11189700 0.41274800 0.73596400
0.21889100 0.30919600 0.57592500
0.21190300 0.41397300 0.84320200
0.26631300 0.58391500 0.44717400
0.33845800 0.37216600 0.80299900
0.21730000 0.58838800 0.84676100
0.95210800 0.66430700 0.92363300
0.28740000 0.48424900 0.69971300
0.18498700 0.87542500 0.98456700
0.28917200 0.85395300 0.11923100
0.06298900 0.96450600 0.07956700
0.28594000 0.99019100 0.07570380
0.09907480 0.79373000 0.17636000
0.22926700 0.81533000 0.36770300
0.12918800 0.90950300 0.26911900
0.46825000 0.85642600 0.22659800
0.02784800 0.68743100 0.51657600
0.17414600 0.79665100 0.62273500
0.02958690 0.90640300 0.62244000
0.08037280 0.82998700 0.45228600
0.02270910 0.72322600 0.68632000
0.15312200 0.76965400 0.87122900
0.04236540 0.93668200 0.80933000
0.22806400 0.88390000 0.77158100
0.53346900 0.16833700 0.01975730
0.63539700 0.12356000 0.16008500
0.53428400 0.40759500 0.20133000
0.59649000 0.28243100 0.15030400
0.49360500 0.00596702 0.32807000
0.61444200 0.07438030 0.32985100
0.43982900 0.19266100 0.27371200
0.57567300 0.22560500 0.30835000
0.42940200 0.09671500 0.47956000
0.54569400 0.08362780 0.68617600
0.40484900 0.21274400 0.57987300
0.61175400 0.25725000 0.57275800
0.47805900 0.19146300 0.79730100
0.51032500 0.03819300 0.86021500
0.38979900 0.11794200 0.94846300
0.60804400 0.21878800 0.74187200
0.42192700 0.40541500 0.01579670
0.45195800 0.52696200 0.17654200
0.43703800 0.71454600 0.19181100
0.59579200 0.65077000 0.92014500
0.38258600 0.35614500 0.22306700
0.59063900 0.39770200 0.41743600
0.43455200 0.57530700 0.43606600
0.57696600 0.63910700 0.28571400
0.42554100 0.36265400 0.60595400
0.59756200 0.39021100 0.63645200
0.49608200 0.49282900 0.56107100
0.60053900 0.59841600 0.47902100
0.52345300 0.37398800 0.86704300
0.48363500 0.51861700 0.89881700
0.42756600 0.53249900 0.74143100
0.61907300 0.59751200 0.72166900
0.33521300 0.68659100 0.85229400
0.57452500 0.64978900 0.09335080
0.50928900 0.78665500 0.05033060
0.63461400 0.82181000 0.89171600
0.33206000 0.75011400 0.00251379
0.56394200 0.84806200 0.42115400
0.39451200 0.86808300 0.39187400
0.65320500 0.97464900 0.12925200
0.34781100 0.73056200 0.47138000
0.70414900 0.77477200 0.46648800
0.29689500 0.87375500 0.54822300
0.67839100 0.92527100 0.52397500
0.33791100 0.61076100 0.61565900
0.50472800 0.74473600 0.77689300
0.35552700 0.80244900 0.69869800
0.45506400 0.89587900 0.79493600
0.71648700 0.02352120 0.90964900
0.80103300 0.16216600 0.98645300
0.77366200 0.29645100 0.07886680
0.91983600 0.25045600 0.00358398
0.81696200 0.13463300 0.21713100
0.97113700 0.07620630 0.27860200
0.86375200 0.17465000 0.41947800
0.96070500 0.24171300 0.26936900
0.76330300 0.08177590 0.51740500
0.88972800 0.17906500 0.60999800
0.74878700 0.26657300 0.54244000
0.98451300 0.47607400 0.63767800
0.60410800 0.91044400 0.75537900
0.91157500 0.02267350 0.97890100
0.65616500 0.31333700 0.94876800
0.88976800 0.38347800 0.88912800
0.74288400 0.43530300 0.01080840
0.99379100 0.42483200 0.20180700
0.92307600 0.54888000 0.08526800
0.90762500 0.52782900 0.90244000
0.70347400 0.41154300 0.30510600
0.84479400 0.48332900 0.26598200
0.72332300 0.58612200 0.31506300
0.96360200 0.59473500 0.25965900
0.76904200 0.44637000 0.52364700
0.88082800 0.40472500 0.63281800
0.75412000 0.58518600 0.63086500
0.87466200 0.53608000 0.45734000
0.69758900 0.40068000 0.81531000
0.03634530 0.36012300 0.98040000
0.77957600 0.55317300 0.91108300
0.05176200 0.60417300 0.79827600
0.75411300 0.73489100 0.03927640
0.91074700 0.71726800 0.08215570
0.77492700 0.01688440 0.05987770
0.91767000 0.86782800 0.95501400
0.69876500 0.76092600 0.27771900
0.03989220 0.71431500 0.30274200
0.74095900 0.97430600 0.34886200
0.81398700 0.83211700 0.16831100
0.83686700 0.81345900 0.36349100
0.89287400 0.71133500 0.46962500
0.64367700 0.72600800 0.62556600
0.83930500 0.91273600 0.49518100
0.74858900 0.83145900 0.76947000
0.91644600 0.75612700 0.79863800
0.76265000 0.87811700 0.96165500
0.89703200 0.91395900 0.74269300
position of ions in cartesian coordinates (Angst):
0.06567028 14.55554608 12.32747000
2.37776462 2.88565517 1.26453798
0.98635106 0.55637020 2.96217760
2.98816478 2.68408815 4.34753096
14.41402062 2.54010746 8.67580964
2.56559722 2.76399476 8.28663212
14.69320269 14.36063051 9.00065234
2.18710478 1.78295890 11.13201590
1.39554281 6.15614173 0.85772922
3.02816272 8.62332140 1.96498782
0.53172117 4.65410589 3.55249651
2.66520520 8.02141783 5.00802756
0.29861708 5.66964890 8.57613883
3.79742375 5.68554094 9.34179421
14.36069003 4.64959719 11.52834174
1.98037434 7.81247024 10.83523414
13.18589925 8.91116374 12.53976478
2.88697950 13.37743702 1.40776155
0.53858093 10.49907315 2.26858837
1.89348893 12.30472433 4.29175130
14.48493959 9.48503304 5.39508847
1.11569113 12.02685172 7.32050708
0.39607784 10.57613764 10.26706993
2.41835777 12.99526918 10.94245884
4.62312534 1.11617623 0.17502469
8.13159074 2.85736793 1.84240185
7.32364122 13.28921239 4.32659299
7.70997551 1.58847486 4.63770941
4.89430187 1.55886328 6.51317855
7.91088780 2.79384441 8.52733004
3.91817647 12.55093191 8.41683536
7.26187356 2.03113066 11.54353825
6.59479477 6.24439612 1.80113427
7.54632322 9.22698083 2.44228986
5.59131959 4.13396895 3.78177488
7.85834586 7.80709850 5.64756083
2.30812534 5.17888545 6.23178340
7.44129886 6.40853947 8.29552949
5.42638760 4.49658423 6.78797038
6.41093518 6.36922601 11.38186468
3.92658378 10.27350439 11.93141032
9.15807068 10.74437303 0.18866732
6.24514013 11.93824020 1.51615229
4.64598130 12.23957887 5.57434131
5.28460917 9.30355427 6.23436896
9.32176762 12.38449702 6.58107485
4.96429827 8.55106321 9.27832124
6.20813311 11.78728071 10.10572589
10.09595400 13.95422284 12.54761018
12.50215466 3.25758544 0.97570175
10.36765133 0.74871447 2.62023725
13.42880343 2.28543306 3.83536188
11.19353148 14.67612023 5.94242878
12.02955991 2.63830182 6.71509306
7.59001145 14.53639528 9.58482421
12.17857011 1.07807402 11.66299367
10.23838715 5.28364196 0.73471992
13.87784284 7.60331433 2.55258175
9.04196058 5.34838566 3.87372703
11.46253550 7.26264733 4.45473032
9.94436953 5.12827793 6.93817369
12.57478485 7.37222503 7.45083707
9.19827695 4.94237975 10.57127884
11.76857631 6.68459670 11.14940506
8.02625389 9.11680792 10.33416775
12.50088984 11.72895037 0.75621936
9.86977515 10.00717880 4.33947010
11.34621708 12.62049678 3.44533518
9.81820042 9.31682740 7.77720069
12.48955114 11.91891084 6.12833564
9.56488012 12.03336924 9.83431811
12.57042495 12.62384483 10.40502985
0.94867740 0.88081036 11.45637698
1.49422375 1.54495031 1.81399870
1.47101066 4.46343117 2.34424136
3.82310696 2.19894941 1.12740823
2.21338319 1.40799455 3.87196530
4.01309719 1.89390558 5.31224915
1.30059829 4.07086207 4.70372992
4.14792656 3.44595373 3.67438540
0.99136866 2.56660908 8.10428674
3.73215925 1.78716999 7.63090106
14.61485850 4.10742269 10.05881825
5.65350389 4.57461593 5.23318677
14.46364604 1.05117957 9.05178053
3.55858187 0.98711293 11.70157428
1.98525504 2.75158468 12.35550558
2.58013517 2.61578809 9.85220157
1.54523303 7.40524416 12.35574639
2.64449197 6.94604159 1.41285662
1.76984946 9.60529471 1.97562157
3.86451852 9.43668731 0.73590370
1.05494277 5.51723114 7.17126702
2.69995043 6.55893352 5.63150248
1.34359608 8.53756688 5.56194583
3.07131526 8.25906930 3.47666608
1.66504830 6.14176747 9.32783979
3.25713904 4.60089434 7.29945504
3.15315629 6.15999570 10.68700802
3.96278727 8.68876446 5.66762427
5.03631837 5.53789972 10.17746252
3.23346466 8.75532354 10.73211591
14.16754520 9.88501247 11.70641587
4.27656578 7.20571573 8.86838319
2.75264117 13.02648781 12.47871260
4.30293347 12.70698043 1.51117129
0.93728811 14.35202976 1.00845725
4.25484071 14.73422736 0.95949383
1.47425156 11.81085092 2.23524225
3.41153586 12.13226296 4.66038376
1.92234161 13.53357483 3.41089906
6.96764762 12.74377913 2.87197450
0.41438345 10.22910191 6.54724711
2.59132507 11.85431595 7.89273974
0.44025861 13.48744625 7.88900082
1.19596230 12.35036187 5.73241537
0.33791566 10.76173821 8.69863608
2.27848401 11.45259554 11.04223105
0.63040508 13.93800343 10.25770361
3.39363500 13.15259740 9.77926088
7.93811854 2.50488606 0.25041025
9.45482626 1.83859592 2.02896777
7.95024590 6.06508987 2.55171990
8.87588282 4.20262613 1.90500029
7.34493476 0.08879037 4.15806262
9.14301193 1.10679278 4.18063558
6.54473782 2.86683173 3.46911219
8.56612196 3.35704462 3.90812513
6.38958211 1.43913730 6.07809465
8.12002883 1.24439731 8.69681098
6.02422888 3.16567053 7.34949324
9.10301399 3.82792814 7.25931549
7.11360737 2.84900527 10.10524427
7.59373149 0.56831899 10.90263614
5.80028206 1.75499903 12.02111912
9.04780850 3.25560638 9.40271965
6.27835271 6.03265106 0.20021236
6.72521961 7.84129317 2.23754897
6.50320722 10.63257819 2.43107309
8.86549644 9.68357937 11.66220786
5.69295127 5.29950424 2.82722149
8.78881884 5.91788018 5.29071549
6.46621507 8.56067581 5.52683798
8.58536204 9.51003175 3.62122932
6.33212971 5.39635938 7.68005206
8.89183438 5.80641270 8.06659333
7.38179299 7.33338774 7.11119077
8.93613269 8.90454206 6.07126319
7.78907859 5.56501142 10.98917637
7.19657930 7.71711800 11.39189006
6.36226209 7.92368476 9.39713027
9.21192208 8.89109037 9.14666046
4.98803217 10.21660255 10.80224289
8.54903951 9.66898191 1.18315747
7.57831562 11.70557360 0.63790589
9.44317507 12.22868658 11.30188975
4.94111494 11.16183668 0.03186057
8.39156248 12.61932125 5.33783859
5.87041238 12.91723748 4.96673464
9.71981263 14.50295950 1.63818060
5.17549276 10.87089926 5.97441875
10.47786888 11.52875234 5.91241600
4.41785315 13.00163790 6.94835116
10.09458502 13.76820562 6.64102436
5.02817891 9.08823797 7.80305629
7.51044708 11.08181104 9.84658684
5.29030829 11.94059127 8.85551876
6.77143747 13.33084716 10.07526952
10.66146063 0.34999986 11.52917825
11.91952093 2.41306042 12.50261636
11.51223533 4.41124635 0.99958269
13.68733180 3.72683215 0.04542449
12.15654743 2.00336423 2.75198676
14.45070028 1.13396400 3.53108959
12.85279139 2.59882468 5.31659644
14.29547017 3.59673467 3.41406764
11.35809147 1.21684069 6.55775411
13.23931913 2.66452071 7.73130699
11.14209067 3.96665612 6.87505560
14.64973766 7.08407020 8.08213204
8.98924008 13.54757708 9.57391162
13.56440657 0.33738592 12.40689993
9.76385798 4.66251319 12.02498479
13.23991433 5.70622440 11.26908862
11.05425293 6.47739009 0.13698907
14.78779604 6.32157965 2.55776555
13.73554361 8.16743711 1.08071352
13.50562983 7.85419429 11.43780911
10.46782475 6.12383685 3.86700965
12.57069280 7.19202596 3.37113973
10.76318159 8.72160504 3.99320780
14.33857807 8.84976809 3.29100004
11.44348886 6.64206912 6.63686719
13.10688546 6.02238373 8.02053487
11.22144671 8.70767718 7.99578193
13.01513423 7.97697071 5.79647136
10.38025485 5.96219338 10.33349602
0.54082486 5.35869763 12.42589873
11.60023675 8.23131775 11.54735322
0.77022825 8.99020729 10.11760173
11.22134255 10.93531559 0.49780148
13.55208578 10.67308206 1.04126725
11.53105876 0.25124303 0.75890885
13.65510131 12.91344303 12.10414856
10.39775395 11.32272126 3.51989817
0.59360340 10.62914086 3.83704757
11.02560857 14.49785559 4.42158699
12.11227887 12.38205667 2.13322668
12.45273755 12.10442213 4.60699955
13.28613219 10.58479791 5.95217533
9.57803420 10.80313489 7.92862073
12.48901545 13.58168247 6.27608013
11.13914440 12.37226550 9.75250540
13.63688797 11.25131125 10.12218983
11.34837471 13.06654527 12.18831869
13.34800401 13.59988094 9.41312526
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50989
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 50980
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 50980
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 51014
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 51014
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 51110
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 50969
k-point 8 : 0.0000 0.3333 0.3333 plane waves: 50969
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 50969
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 50969
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 50954
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 50954
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 50954
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 50954
maximum and minimum number of plane-waves per node : 51110 50954
maximum number of plane-waves: 51110
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 20
IXMIN= -24 IYMIN= -24 IZMIN= -21
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 84 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 8305387. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 27357. kBytes
fftplans : 20474. kBytes
grid : 47797. kBytes
one-center: 663. kBytes
wavefun : 8179096. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 41
(NGX =160 NGY =160 NGZ =128)
gives a total of 98441 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1152.0000000 magnetization
keeping initial charge density in first step
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Maximum index for non-local projection operator 1578