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 2021.07.22 23:11:01
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 Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-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 Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (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: (ZrO2)96 (P1) ~ (COD #2108450)_2 (1 1 1
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 0.450 0.315 0.277- 97 2.04 133 2.07 124 2.15 117 2.15 104 2.18 144 2.30 123 2.31 9 3.41
56 3.42 16 3.47 7 3.48
2 0.550 0.185 0.223- 98 2.04 134 2.07 123 2.15 118 2.15 103 2.18 143 2.30 124 2.31 10 3.41
55 3.42 15 3.47 8 3.48
3 0.770 0.321 0.331- 99 1.97 135 2.07 119 2.14 102 2.17 122 2.31 142 2.41 11 3.35 66 3.41
54 3.46
4 0.230 0.179 0.169- 100 1.97 136 2.07 120 2.14 101 2.17 121 2.31 141 2.41 12 3.35 65 3.41
53 3.46
5 0.240 0.436 0.199- 105 2.10 129 2.11 197 2.11 113 2.13 216 2.18 121 2.22 24 3.35 9 3.41
17 3.42 13 3.44 52 3.46
6 0.760 0.064 0.301- 106 2.10 130 2.11 198 2.11 114 2.13 215 2.18 122 2.22 23 3.35 10 3.41
18 3.42 14 3.44 51 3.46
7 0.559 0.449 0.240- 199 2.05 131 2.07 115 2.17 107 2.18 117 2.18 123 2.26 214 2.26 22 3.37
50 3.42 19 3.46 11 3.47 15 3.47 1 3.48
8 0.441 0.051 0.260- 200 2.05 132 2.07 116 2.17 108 2.18 118 2.18 124 2.26 213 2.26 21 3.37
49 3.42 20 3.46 12 3.47 16 3.47 2 3.48
9 0.337 0.348 0.362- 105 2.07 104 2.08 140 2.15 125 2.16 133 2.17 176 2.24 113 2.30 5 3.41
1 3.41 48 3.43 21 3.44
10 0.663 0.152 0.138- 106 2.07 103 2.08 139 2.15 126 2.16 134 2.17 175 2.24 114 2.30 6 3.41
2 3.41 47 3.43 22 3.44
11 0.657 0.355 0.405- 107 2.04 102 2.05 138 2.15 135 2.16 127 2.17 174 2.30 115 2.31 3 3.35
23 3.45 7 3.47 46 3.47
12 0.343 0.145 0.095- 108 2.04 101 2.05 137 2.15 136 2.16 128 2.17 173 2.30 116 2.31 4 3.35
24 3.45 8 3.47 45 3.47
13 0.228 0.209 0.401- 109 1.99 148 2.09 121 2.13 125 2.14 113 2.30 141 2.33 65 3.25 5 3.44
14 0.772 0.291 0.099- 110 1.99 147 2.09 122 2.13 126 2.14 114 2.30 142 2.33 66 3.25 6 3.44
15 0.548 0.220 0.443- 111 2.04 146 2.07 123 2.17 127 2.19 97 2.20 115 2.25 143 2.28 40 3.40
67 3.42 7 3.47 2 3.47
16 0.452 0.280 0.057- 112 2.04 145 2.07 124 2.17 128 2.19 98 2.20 116 2.25 144 2.28 39 3.40
68 3.42 8 3.47 1 3.47
17 0.237 0.491 0.404- 205 2.01 237 2.04 177 2.11 113 2.20 216 2.22 140 2.30 61 3.25 52 3.41
5 3.42 69 3.42
18 0.763 0.009 0.096- 206 2.01 238 2.04 178 2.11 114 2.20 215 2.22 139 2.30 62 3.25 51 3.41
6 3.42 70 3.42
19 0.556 0.484 0.459- 179 2.04 160 2.09 115 2.15 207 2.16 239 2.17 214 2.28 138 2.30 92 3.39
63 3.42 46 3.45 7 3.46
20 0.444 0.016 0.041- 180 2.04 159 2.09 116 2.15 208 2.16 240 2.17 213 2.28 137 2.30 91 3.39
64 3.42 45 3.45 8 3.46
21 0.347 0.112 0.375- 133 2.03 108 2.07 141 2.13 185 2.16 132 2.17 236 2.26 125 2.28 8 3.37
65 3.42 9 3.44 44 3.45 36 3.47
22 0.653 0.388 0.125- 134 2.03 107 2.07 142 2.13 186 2.16 131 2.17 235 2.26 126 2.28 7 3.37
66 3.42 10 3.44 43 3.45 35 3.47
23 0.667 0.117 0.421- 135 2.04 106 2.10 187 2.13 143 2.19 130 2.25 234 2.27 127 2.29 6 3.35
34 3.43 11 3.45
24 0.333 0.383 0.079- 136 2.04 105 2.10 188 2.13 144 2.19 129 2.25 233 2.27 128 2.29 5 3.35
33 3.43 12 3.45
25 0.450 0.315 0.777- 145 2.04 181 2.07 172 2.15 165 2.15 152 2.18 192 2.30 171 2.31 33 3.41
80 3.42 40 3.47 31 3.48
26 0.550 0.185 0.723- 146 2.04 182 2.07 171 2.15 166 2.15 151 2.18 191 2.30 172 2.31 34 3.41
79 3.42 39 3.47 32 3.48
27 0.770 0.321 0.831- 147 1.97 183 2.07 167 2.14 150 2.17 170 2.31 190 2.41 35 3.35 90 3.41
78 3.46
28 0.230 0.179 0.669- 148 1.97 184 2.07 168 2.14 149 2.17 169 2.31 189 2.41 36 3.35 89 3.41
77 3.46
29 0.240 0.436 0.699- 153 2.10 177 2.11 245 2.11 161 2.13 264 2.18 169 2.22 48 3.35 33 3.41
41 3.42 37 3.44 76 3.46
30 0.760 0.064 0.801- 154 2.10 178 2.11 246 2.11 162 2.13 263 2.18 170 2.22 47 3.35 34 3.41
42 3.42 38 3.44 75 3.46
31 0.559 0.449 0.740- 247 2.05 179 2.07 163 2.17 155 2.18 165 2.18 171 2.26 262 2.26 46 3.37
74 3.42 43 3.46 35 3.47 39 3.47 25 3.48
32 0.441 0.051 0.760- 248 2.05 180 2.07 164 2.17 156 2.18 166 2.18 172 2.26 261 2.26 45 3.37
73 3.42 44 3.46 36 3.47 40 3.47 26 3.48
33 0.337 0.348 0.862- 153 2.07 152 2.08 188 2.15 173 2.16 181 2.17 128 2.24 161 2.30 29 3.41
25 3.41 24 3.43 45 3.44
34 0.663 0.152 0.638- 154 2.07 151 2.08 187 2.15 174 2.16 182 2.17 127 2.24 162 2.30 30 3.41
26 3.41 23 3.43 46 3.44
35 0.657 0.355 0.905- 155 2.04 150 2.05 186 2.15 183 2.16 175 2.17 126 2.30 163 2.31 27 3.35
47 3.45 31 3.47 22 3.47
36 0.343 0.145 0.595- 156 2.04 149 2.05 185 2.15 184 2.16 176 2.17 125 2.30 164 2.31 28 3.35
48 3.45 32 3.47 21 3.47
37 0.228 0.209 0.901- 157 1.99 100 2.09 169 2.13 173 2.14 161 2.30 189 2.33 89 3.25 29 3.44
38 0.772 0.291 0.599- 158 1.99 99 2.09 170 2.13 174 2.14 162 2.30 190 2.33 90 3.25 30 3.44
39 0.548 0.220 0.943- 159 2.04 98 2.07 171 2.17 175 2.19 145 2.20 163 2.25 191 2.28 16 3.40
91 3.42 31 3.47 26 3.47
40 0.452 0.280 0.557- 160 2.04 97 2.07 172 2.17 176 2.19 146 2.20 164 2.25 192 2.28 15 3.40
92 3.42 32 3.47 25 3.47
41 0.237 0.491 0.904- 253 2.01 285 2.04 129 2.11 161 2.20 264 2.22 188 2.30 85 3.25 76 3.41
29 3.42 93 3.42
42 0.763 0.009 0.596- 254 2.01 286 2.04 130 2.11 162 2.20 263 2.22 187 2.30 86 3.25 75 3.41
30 3.42 94 3.42
43 0.556 0.484 0.959- 131 2.04 112 2.09 163 2.15 255 2.16 287 2.17 262 2.28 186 2.30 68 3.39
87 3.42 22 3.45 31 3.46
44 0.444 0.016 0.541- 132 2.04 111 2.09 164 2.15 256 2.16 288 2.17 261 2.28 185 2.30 67 3.39
88 3.42 21 3.45 32 3.46
45 0.347 0.112 0.875- 181 2.03 156 2.07 189 2.13 137 2.16 180 2.17 284 2.26 173 2.28 32 3.37
89 3.42 33 3.44 20 3.45 12 3.47
46 0.653 0.388 0.625- 182 2.03 155 2.07 190 2.13 138 2.16 179 2.17 283 2.26 174 2.28 31 3.37
90 3.42 34 3.44 19 3.45 11 3.47
47 0.667 0.117 0.921- 183 2.04 154 2.10 139 2.13 191 2.19 178 2.25 282 2.27 175 2.29 30 3.35
10 3.43 35 3.45
48 0.333 0.383 0.579- 184 2.04 153 2.10 140 2.13 192 2.19 177 2.25 281 2.27 176 2.29 29 3.35
9 3.43 36 3.45
49 0.450 0.815 0.277- 193 2.04 229 2.07 220 2.15 213 2.15 200 2.18 240 2.30 219 2.31 57 3.41
8 3.42 64 3.47 55 3.48
50 0.550 0.685 0.223- 194 2.04 230 2.07 219 2.15 214 2.15 199 2.18 239 2.30 220 2.31 58 3.41
7 3.42 63 3.47 56 3.48
51 0.770 0.821 0.331- 195 1.97 231 2.07 215 2.14 198 2.17 218 2.31 238 2.41 59 3.35 18 3.41
6 3.46
52 0.230 0.679 0.169- 196 1.97 232 2.07 216 2.14 197 2.17 217 2.31 237 2.41 60 3.35 17 3.41
5 3.46
53 0.240 0.936 0.199- 201 2.10 225 2.11 101 2.11 209 2.13 120 2.18 217 2.22 72 3.35 57 3.41
65 3.42 61 3.44 4 3.46
54 0.760 0.564 0.301- 202 2.10 226 2.11 102 2.11 210 2.13 119 2.18 218 2.22 71 3.35 58 3.41
66 3.42 62 3.44 3 3.46
55 0.559 0.949 0.240- 103 2.05 227 2.07 211 2.17 203 2.18 213 2.18 219 2.26 118 2.26 70 3.37
2 3.42 67 3.46 59 3.47 63 3.47 49 3.48
56 0.441 0.551 0.260- 104 2.05 228 2.07 212 2.17 204 2.18 214 2.18 220 2.26 117 2.26 69 3.37
1 3.42 68 3.46 60 3.47 64 3.47 50 3.48
57 0.337 0.848 0.362- 201 2.07 200 2.08 236 2.15 221 2.16 229 2.17 272 2.24 209 2.30 53 3.41
49 3.41 96 3.43 69 3.44
58 0.663 0.652 0.138- 202 2.07 199 2.08 235 2.15 222 2.16 230 2.17 271 2.24 210 2.30 54 3.41
50 3.41 95 3.43 70 3.44
59 0.657 0.855 0.405- 203 2.04 198 2.05 234 2.15 231 2.16 223 2.17 270 2.30 211 2.31 51 3.35
71 3.45 55 3.47 94 3.47
60 0.343 0.645 0.095- 204 2.04 197 2.05 233 2.15 232 2.16 224 2.17 269 2.30 212 2.31 52 3.35
72 3.45 56 3.47 93 3.47
61 0.228 0.709 0.401- 205 1.99 244 2.09 217 2.13 221 2.14 209 2.30 237 2.33 17 3.25 53 3.44
62 0.772 0.791 0.099- 206 1.99 243 2.09 218 2.13 222 2.14 210 2.30 238 2.33 18 3.25 54 3.44
63 0.548 0.720 0.443- 207 2.04 242 2.07 219 2.17 223 2.19 193 2.20 211 2.25 239 2.28 88 3.40
19 3.42 55 3.47 50 3.47
64 0.452 0.780 0.057- 208 2.04 241 2.07 220 2.17 224 2.19 194 2.20 212 2.25 240 2.28 87 3.40
20 3.42 56 3.47 49 3.47
65 0.237 0.991 0.404- 109 2.01 141 2.04 273 2.11 209 2.20 120 2.22 236 2.30 13 3.25 4 3.41
53 3.42 21 3.42
66 0.763 0.509 0.096- 110 2.01 142 2.04 274 2.11 210 2.20 119 2.22 235 2.30 14 3.25 3 3.41
54 3.42 22 3.42
67 0.556 0.984 0.459- 275 2.04 256 2.09 211 2.15 111 2.16 143 2.17 118 2.28 234 2.30 44 3.39
15 3.42 94 3.45 55 3.46
68 0.444 0.516 0.041- 276 2.04 255 2.09 212 2.15 112 2.16 144 2.17 117 2.28 233 2.30 43 3.39
16 3.42 93 3.45 56 3.46
69 0.347 0.612 0.375- 229 2.03 204 2.07 237 2.13 281 2.16 228 2.17 140 2.26 221 2.28 56 3.37
17 3.42 57 3.44 92 3.45 84 3.47
70 0.653 0.888 0.125- 230 2.03 203 2.07 238 2.13 282 2.16 227 2.17 139 2.26 222 2.28 55 3.37
18 3.42 58 3.44 91 3.45 83 3.47
71 0.667 0.617 0.421- 231 2.04 202 2.10 283 2.13 239 2.19 226 2.25 138 2.27 223 2.29 54 3.35
82 3.43 59 3.45
72 0.333 0.883 0.079- 232 2.04 201 2.10 284 2.13 240 2.19 225 2.25 137 2.27 224 2.29 53 3.35
81 3.43 60 3.45
73 0.450 0.815 0.777- 241 2.04 277 2.07 268 2.15 261 2.15 248 2.18 288 2.30 267 2.31 81 3.41
32 3.42 88 3.47 79 3.48
74 0.550 0.685 0.723- 242 2.04 278 2.07 267 2.15 262 2.15 247 2.18 287 2.30 268 2.31 82 3.41
31 3.42 87 3.47 80 3.48
75 0.770 0.821 0.831- 243 1.97 279 2.07 263 2.14 246 2.17 266 2.31 286 2.41 83 3.35 42 3.41
30 3.46
76 0.230 0.679 0.669- 244 1.97 280 2.07 264 2.14 245 2.17 265 2.31 285 2.41 84 3.35 41 3.41
29 3.46
77 0.240 0.936 0.699- 249 2.10 273 2.11 149 2.11 257 2.13 168 2.18 265 2.22 96 3.35 81 3.41
89 3.42 85 3.44 28 3.46
78 0.760 0.564 0.801- 250 2.10 274 2.11 150 2.11 258 2.13 167 2.18 266 2.22 95 3.35 82 3.41
90 3.42 86 3.44 27 3.46
79 0.559 0.949 0.740- 151 2.05 275 2.07 259 2.17 251 2.18 261 2.18 267 2.26 166 2.26 94 3.37
26 3.42 91 3.46 83 3.47 87 3.47 73 3.48
80 0.441 0.551 0.760- 152 2.05 276 2.07 260 2.17 252 2.18 262 2.18 268 2.26 165 2.26 93 3.37
25 3.42 92 3.46 84 3.47 88 3.47 74 3.48
81 0.337 0.848 0.862- 249 2.07 248 2.08 284 2.15 269 2.16 277 2.17 224 2.24 257 2.30 77 3.41
73 3.41 72 3.43 93 3.44
82 0.663 0.652 0.638- 250 2.07 247 2.08 283 2.15 270 2.16 278 2.17 223 2.24 258 2.30 78 3.41
74 3.41 71 3.43 94 3.44
83 0.657 0.855 0.905- 251 2.04 246 2.05 282 2.15 279 2.16 271 2.17 222 2.30 259 2.31 75 3.35
95 3.45 79 3.47 70 3.47
84 0.343 0.645 0.595- 252 2.04 245 2.05 281 2.15 280 2.16 272 2.17 221 2.30 260 2.31 76 3.35
96 3.45 80 3.47 69 3.47
85 0.228 0.709 0.901- 253 1.99 196 2.09 265 2.13 269 2.14 257 2.30 285 2.33 41 3.25 77 3.44
86 0.772 0.791 0.599- 254 1.99 195 2.09 266 2.13 270 2.14 258 2.30 286 2.33 42 3.25 78 3.44
87 0.548 0.720 0.943- 255 2.04 194 2.07 267 2.17 271 2.19 241 2.20 259 2.25 287 2.28 64 3.40
43 3.42 79 3.47 74 3.47
88 0.452 0.780 0.557- 256 2.04 193 2.07 268 2.17 272 2.19 242 2.20 260 2.25 288 2.28 63 3.40
44 3.42 80 3.47 73 3.47
89 0.237 0.991 0.904- 157 2.01 189 2.04 225 2.11 257 2.20 168 2.22 284 2.30 37 3.25 28 3.41
77 3.42 45 3.42
90 0.763 0.509 0.596- 158 2.01 190 2.04 226 2.11 258 2.20 167 2.22 283 2.30 38 3.25 27 3.41
78 3.42 46 3.42
91 0.556 0.984 0.959- 227 2.04 208 2.09 259 2.15 159 2.16 191 2.17 166 2.28 282 2.30 20 3.39
39 3.42 70 3.45 79 3.46
92 0.444 0.516 0.541- 228 2.04 207 2.09 260 2.15 160 2.16 192 2.17 165 2.28 281 2.30 19 3.39
40 3.42 69 3.45 80 3.46
93 0.347 0.612 0.875- 277 2.03 252 2.07 285 2.13 233 2.16 276 2.17 188 2.26 269 2.28 80 3.37
41 3.42 81 3.44 68 3.45 60 3.47
94 0.653 0.888 0.625- 278 2.03 251 2.07 286 2.13 234 2.16 275 2.17 187 2.26 270 2.28 79 3.37
42 3.42 82 3.44 67 3.45 59 3.47
95 0.667 0.617 0.921- 279 2.04 250 2.10 235 2.13 287 2.19 274 2.25 186 2.27 271 2.29 78 3.35
58 3.43 83 3.45
96 0.333 0.883 0.579- 280 2.04 249 2.10 236 2.13 288 2.19 273 2.25 185 2.27 272 2.29 77 3.35
57 3.43 84 3.45
97 0.473 0.282 0.420- 1 2.04 40 2.07 15 2.20
98 0.527 0.218 0.080- 2 2.04 39 2.07 16 2.20
99 0.795 0.278 0.469- 3 1.97 38 2.09
100 0.205 0.222 0.031- 4 1.97 37 2.09
101 0.277 0.074 0.143- 12 2.05 53 2.11 4 2.17
102 0.723 0.426 0.357- 11 2.05 54 2.11 3 2.17
103 0.597 0.078 0.199- 55 2.05 10 2.08 2 2.18
104 0.403 0.422 0.301- 56 2.05 9 2.08 1 2.18
105 0.313 0.386 0.216- 9 2.07 24 2.10 5 2.10
106 0.687 0.114 0.284- 10 2.07 23 2.10 6 2.10
107 0.633 0.388 0.262- 11 2.04 22 2.07 7 2.18
108 0.367 0.112 0.238- 12 2.04 21 2.07 8 2.18
109 0.192 0.083 0.433- 13 1.99 65 2.01
110 0.808 0.417 0.067- 14 1.99 66 2.01
111 0.509 0.091 0.482- 15 2.04 44 2.09 67 2.16
112 0.491 0.409 0.018- 16 2.04 43 2.09 68 2.16
113 0.252 0.370 0.358- 5 2.13 17 2.20 13 2.30 9 2.30
114 0.748 0.130 0.142- 6 2.13 18 2.20 14 2.30 10 2.30
115 0.572 0.377 0.400- 19 2.15 7 2.17 15 2.25 11 2.31
116 0.428 0.123 0.100- 20 2.15 8 2.17 16 2.25 12 2.31
117 0.482 0.459 0.194- 1 2.15 7 2.18 56 2.26 68 2.28
118 0.518 0.041 0.306- 2 2.15 8 2.18 55 2.26 67 2.28
119 0.798 0.467 0.246- 3 2.14 54 2.18 66 2.22
120 0.202 0.033 0.254- 4 2.14 53 2.18 65 2.22
121 0.212 0.283 0.245- 13 2.13 5 2.22 4 2.31
122 0.788 0.217 0.255- 14 2.13 6 2.22 3 2.31
123 0.534 0.291 0.283- 2 2.15 15 2.17 7 2.26 1 2.31
124 0.466 0.209 0.217- 1 2.15 16 2.17 8 2.26 2 2.31
125 0.305 0.203 0.441- 13 2.14 9 2.16 21 2.28 36 2.30
126 0.695 0.297 0.059- 14 2.14 10 2.16 22 2.28 35 2.30
127 0.625 0.209 0.489- 11 2.17 15 2.19 34 2.24 23 2.29
128 0.375 0.291 0.011- 12 2.17 16 2.19 33 2.24 24 2.29
129 0.254 0.435 0.059- 5 2.11 41 2.11 24 2.25
130 0.746 0.065 0.441- 6 2.11 42 2.11 23 2.25
131 0.579 0.450 0.103- 43 2.04 7 2.07 22 2.17
132 0.421 0.050 0.397- 44 2.04 8 2.07 21 2.17
133 0.383 0.243 0.334- 21 2.03 1 2.07 9 2.17
134 0.617 0.257 0.166- 22 2.03 2 2.07 10 2.17
135 0.703 0.250 0.377- 23 2.04 3 2.07 11 2.16
136 0.297 0.250 0.123- 24 2.04 4 2.07 12 2.16
137 0.360 0.039 0.035- 12 2.15 45 2.16 72 2.27 20 2.30
138 0.640 0.461 0.465- 11 2.15 46 2.16 71 2.27 19 2.30
139 0.680 0.045 0.080- 47 2.13 10 2.15 70 2.26 18 2.30
140 0.320 0.455 0.420- 48 2.13 9 2.15 69 2.26 17 2.30
141 0.272 0.123 0.328- 65 2.04 21 2.13 13 2.33 4 2.41
142 0.728 0.377 0.172- 66 2.04 22 2.13 14 2.33 3 2.41
143 0.590 0.129 0.377- 67 2.17 23 2.19 15 2.28 2 2.30
144 0.410 0.371 0.123- 68 2.17 24 2.19 16 2.28 1 2.30
145 0.473 0.282 0.920- 25 2.04 16 2.07 39 2.20
146 0.527 0.218 0.580- 26 2.04 15 2.07 40 2.20
147 0.795 0.278 0.969- 27 1.97 14 2.09
148 0.205 0.222 0.531- 28 1.97 13 2.09
149 0.277 0.074 0.643- 36 2.05 77 2.11 28 2.17
150 0.723 0.426 0.857- 35 2.05 78 2.11 27 2.17
151 0.597 0.078 0.699- 79 2.05 34 2.08 26 2.18
152 0.403 0.422 0.801- 80 2.05 33 2.08 25 2.18
153 0.313 0.386 0.716- 33 2.07 48 2.10 29 2.10
154 0.687 0.114 0.784- 34 2.07 47 2.10 30 2.10
155 0.633 0.388 0.762- 35 2.04 46 2.07 31 2.18
156 0.367 0.112 0.738- 36 2.04 45 2.07 32 2.18
157 0.192 0.083 0.933- 37 1.99 89 2.01
158 0.808 0.417 0.567- 38 1.99 90 2.01
159 0.509 0.091 0.982- 39 2.04 20 2.09 91 2.16
160 0.491 0.409 0.518- 40 2.04 19 2.09 92 2.16
161 0.252 0.370 0.858- 29 2.13 41 2.20 37 2.30 33 2.30
162 0.748 0.130 0.642- 30 2.13 42 2.20 38 2.30 34 2.30
163 0.572 0.377 0.900- 43 2.15 31 2.17 39 2.25 35 2.31
164 0.428 0.123 0.600- 44 2.15 32 2.17 40 2.25 36 2.31
165 0.482 0.459 0.694- 25 2.15 31 2.18 80 2.26 92 2.28
166 0.518 0.041 0.806- 26 2.15 32 2.18 79 2.26 91 2.28
167 0.798 0.467 0.746- 27 2.14 78 2.18 90 2.22
168 0.202 0.033 0.754- 28 2.14 77 2.18 89 2.22
169 0.212 0.283 0.745- 37 2.13 29 2.22 28 2.31
170 0.788 0.217 0.755- 38 2.13 30 2.22 27 2.31
171 0.534 0.291 0.783- 26 2.15 39 2.17 31 2.26 25 2.31
172 0.466 0.209 0.717- 25 2.15 40 2.17 32 2.26 26 2.31
173 0.305 0.203 0.941- 37 2.14 33 2.16 45 2.28 12 2.30
174 0.695 0.297 0.559- 38 2.14 34 2.16 46 2.28 11 2.30
175 0.625 0.209 0.989- 35 2.17 39 2.19 10 2.24 47 2.29
176 0.375 0.291 0.511- 36 2.17 40 2.19 9 2.24 48 2.29
177 0.254 0.435 0.559- 29 2.11 17 2.11 48 2.25
178 0.746 0.065 0.941- 30 2.11 18 2.11 47 2.25
179 0.579 0.450 0.603- 19 2.04 31 2.07 46 2.17
180 0.421 0.050 0.897- 20 2.04 32 2.07 45 2.17
181 0.383 0.243 0.834- 45 2.03 25 2.07 33 2.17
182 0.617 0.257 0.666- 46 2.03 26 2.07 34 2.17
183 0.703 0.250 0.877- 47 2.04 27 2.07 35 2.16
184 0.297 0.250 0.623- 48 2.04 28 2.07 36 2.16
185 0.360 0.039 0.535- 36 2.15 21 2.16 96 2.27 44 2.30
186 0.640 0.461 0.965- 35 2.15 22 2.16 95 2.27 43 2.30
187 0.680 0.045 0.580- 23 2.13 34 2.15 94 2.26 42 2.30
188 0.320 0.455 0.920- 24 2.13 33 2.15 93 2.26 41 2.30
189 0.272 0.123 0.828- 89 2.04 45 2.13 37 2.33 28 2.41
190 0.728 0.377 0.672- 90 2.04 46 2.13 38 2.33 27 2.41
191 0.590 0.129 0.877- 91 2.17 47 2.19 39 2.28 26 2.30
192 0.410 0.371 0.623- 92 2.17 48 2.19 40 2.28 25 2.30
193 0.473 0.782 0.420- 49 2.04 88 2.07 63 2.20
194 0.527 0.718 0.080- 50 2.04 87 2.07 64 2.20
195 0.795 0.778 0.469- 51 1.97 86 2.09
196 0.205 0.722 0.031- 52 1.97 85 2.09
197 0.277 0.574 0.143- 60 2.05 5 2.11 52 2.17
198 0.723 0.926 0.357- 59 2.05 6 2.11 51 2.17
199 0.597 0.578 0.199- 7 2.05 58 2.08 50 2.18
200 0.403 0.922 0.301- 8 2.05 57 2.08 49 2.18
201 0.313 0.886 0.216- 57 2.07 72 2.10 53 2.10
202 0.687 0.614 0.284- 58 2.07 71 2.10 54 2.10
203 0.633 0.888 0.262- 59 2.04 70 2.07 55 2.18
204 0.367 0.612 0.238- 60 2.04 69 2.07 56 2.18
205 0.192 0.583 0.433- 61 1.99 17 2.01
206 0.808 0.917 0.067- 62 1.99 18 2.01
207 0.509 0.591 0.482- 63 2.04 92 2.09 19 2.16
208 0.491 0.909 0.018- 64 2.04 91 2.09 20 2.16
209 0.252 0.870 0.358- 53 2.13 65 2.20 61 2.30 57 2.30
210 0.748 0.630 0.142- 54 2.13 66 2.20 62 2.30 58 2.30
211 0.572 0.877 0.400- 67 2.15 55 2.17 63 2.25 59 2.31
212 0.428 0.623 0.100- 68 2.15 56 2.17 64 2.25 60 2.31
213 0.482 0.959 0.194- 49 2.15 55 2.18 8 2.26 20 2.28
214 0.518 0.541 0.306- 50 2.15 56 2.18 7 2.26 19 2.28
215 0.798 0.967 0.246- 51 2.14 6 2.18 18 2.22
216 0.202 0.533 0.254- 52 2.14 5 2.18 17 2.22
217 0.212 0.783 0.245- 61 2.13 53 2.22 52 2.31
218 0.788 0.717 0.255- 62 2.13 54 2.22 51 2.31
219 0.534 0.791 0.283- 50 2.15 63 2.17 55 2.26 49 2.31
220 0.466 0.709 0.217- 49 2.15 64 2.17 56 2.26 50 2.31
221 0.305 0.703 0.441- 61 2.14 57 2.16 69 2.28 84 2.30
222 0.695 0.797 0.059- 62 2.14 58 2.16 70 2.28 83 2.30
223 0.625 0.709 0.489- 59 2.17 63 2.19 82 2.24 71 2.29
224 0.375 0.791 0.011- 60 2.17 64 2.19 81 2.24 72 2.29
225 0.254 0.935 0.059- 53 2.11 89 2.11 72 2.25
226 0.746 0.565 0.441- 54 2.11 90 2.11 71 2.25
227 0.579 0.950 0.103- 91 2.04 55 2.07 70 2.17
228 0.421 0.550 0.397- 92 2.04 56 2.07 69 2.17
229 0.383 0.743 0.334- 69 2.03 49 2.07 57 2.17
230 0.617 0.757 0.166- 70 2.03 50 2.07 58 2.17
231 0.703 0.750 0.377- 71 2.04 51 2.07 59 2.16
232 0.297 0.750 0.123- 72 2.04 52 2.07 60 2.16
233 0.360 0.539 0.035- 60 2.15 93 2.16 24 2.27 68 2.30
234 0.640 0.961 0.465- 59 2.15 94 2.16 23 2.27 67 2.30
235 0.680 0.545 0.080- 95 2.13 58 2.15 22 2.26 66 2.30
236 0.320 0.955 0.420- 96 2.13 57 2.15 21 2.26 65 2.30
237 0.272 0.623 0.328- 17 2.04 69 2.13 61 2.33 52 2.41
238 0.728 0.877 0.172- 18 2.04 70 2.13 62 2.33 51 2.41
239 0.590 0.629 0.377- 19 2.17 71 2.19 63 2.28 50 2.30
240 0.410 0.871 0.123- 20 2.17 72 2.19 64 2.28 49 2.30
241 0.473 0.782 0.920- 73 2.04 64 2.07 87 2.20
242 0.527 0.718 0.580- 74 2.04 63 2.07 88 2.20
243 0.795 0.778 0.969- 75 1.97 62 2.09
244 0.205 0.722 0.531- 76 1.97 61 2.09
245 0.277 0.574 0.643- 84 2.05 29 2.11 76 2.17
246 0.723 0.926 0.857- 83 2.05 30 2.11 75 2.17
247 0.597 0.578 0.699- 31 2.05 82 2.08 74 2.18
248 0.403 0.922 0.801- 32 2.05 81 2.08 73 2.18
249 0.313 0.886 0.716- 81 2.07 96 2.10 77 2.10
250 0.687 0.614 0.784- 82 2.07 95 2.10 78 2.10
251 0.633 0.888 0.762- 83 2.04 94 2.07 79 2.18
252 0.367 0.612 0.738- 84 2.04 93 2.07 80 2.18
253 0.192 0.583 0.933- 85 1.99 41 2.01
254 0.808 0.917 0.567- 86 1.99 42 2.01
255 0.509 0.591 0.982- 87 2.04 68 2.09 43 2.16
256 0.491 0.909 0.518- 88 2.04 67 2.09 44 2.16
257 0.252 0.870 0.858- 77 2.13 89 2.20 85 2.30 81 2.30
258 0.748 0.630 0.642- 78 2.13 90 2.20 86 2.30 82 2.30
259 0.572 0.877 0.900- 91 2.15 79 2.17 87 2.25 83 2.31
260 0.428 0.623 0.600- 92 2.15 80 2.17 88 2.25 84 2.31
261 0.482 0.959 0.694- 73 2.15 79 2.18 32 2.26 44 2.28
262 0.518 0.541 0.806- 74 2.15 80 2.18 31 2.26 43 2.28
263 0.798 0.967 0.746- 75 2.14 30 2.18 42 2.22
264 0.202 0.533 0.754- 76 2.14 29 2.18 41 2.22
265 0.212 0.783 0.745- 85 2.13 77 2.22 76 2.31
266 0.788 0.717 0.755- 86 2.13 78 2.22 75 2.31
267 0.534 0.791 0.783- 74 2.15 87 2.17 79 2.26 73 2.31
268 0.466 0.709 0.717- 73 2.15 88 2.17 80 2.26 74 2.31
269 0.305 0.703 0.941- 85 2.14 81 2.16 93 2.28 60 2.30
270 0.695 0.797 0.559- 86 2.14 82 2.16 94 2.28 59 2.30
271 0.625 0.709 0.989- 83 2.17 87 2.19 58 2.24 95 2.29
272 0.375 0.791 0.511- 84 2.17 88 2.19 57 2.24 96 2.29
273 0.254 0.935 0.559- 77 2.11 65 2.11 96 2.25
274 0.746 0.565 0.941- 78 2.11 66 2.11 95 2.25
275 0.579 0.950 0.603- 67 2.04 79 2.07 94 2.17
276 0.421 0.550 0.897- 68 2.04 80 2.07 93 2.17
277 0.383 0.743 0.834- 93 2.03 73 2.07 81 2.17
278 0.617 0.757 0.666- 94 2.03 74 2.07 82 2.17
279 0.703 0.750 0.877- 95 2.04 75 2.07 83 2.16
280 0.297 0.750 0.623- 96 2.04 76 2.07 84 2.16
281 0.360 0.539 0.535- 84 2.15 69 2.16 48 2.27 92 2.30
282 0.640 0.961 0.965- 83 2.15 70 2.16 47 2.27 91 2.30
283 0.680 0.545 0.580- 71 2.13 82 2.15 46 2.26 90 2.30
284 0.320 0.955 0.920- 72 2.13 81 2.15 45 2.26 89 2.30
285 0.272 0.623 0.828- 41 2.04 93 2.13 85 2.33 76 2.41
286 0.728 0.877 0.672- 42 2.04 94 2.13 86 2.33 75 2.41
287 0.590 0.629 0.877- 43 2.17 95 2.19 87 2.28 74 2.30
288 0.410 0.871 0.623- 44 2.17 96 2.19 88 2.28 73 2.30
LATTYP: Found a simple monoclinic cell.
ALAT = 24.8928075236
B/A-ratio = 1.0877222256
C/A-ratio = 1.5389053929
COS(beta) = -0.9782694879
Lattice vectors:
A1 = ( 0.0000000000, -21.0497479200, -13.2875874000)
A2 = ( -27.0764600000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 35.9293479200, 13.2875874000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4464037618
B/A-ratio = 2.1754444511
C/A-ratio = 1.5389053929
COS(beta) = -0.9782694879
Lattice vectors:
A1 = ( 0.0000000000, -10.5248739600, -6.6437937000)
A2 = ( -27.0764600000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9646739600, 6.6437937000)
4 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry S_2 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4464037618
B/A-ratio = 2.1754444511
C/A-ratio = 1.5389053929
COS(beta) = -0.9782694879
Lattice vectors:
A1 = ( 0.0000000000, -10.5248739600, -6.6437937000)
A2 = ( -27.0764600000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9646739600, 6.6437937000)
4 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
Subroutine INISYM returns: Found 2 space group operations
(whereof 2 operations are pure point group operations),
and found 4 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1338.3487
direct lattice vectors reciprocal lattice vectors
0.000000000-10.524873960 -6.643793700 0.000000000 0.134412215 -0.363447713
-27.076460000 0.000000000 0.000000000 -0.036932450 0.000000000 0.000000000
0.000000000 17.964673960 6.643793700 0.000000000 0.134412215 -0.212931299
length of vectors
12.446403762 27.076460000 19.153837872 0.387505979 0.036932450 0.251806239
position of ions in fractional coordinates (direct lattice)
0.524163140 0.550404160 0.077337460
0.475836860 0.449595840 0.922662540
0.317422040 0.229972710 0.979443080
0.682577960 0.770027290 0.020556920
0.075084640 0.760039210 0.473797160
0.924915360 0.239960790 0.526202840
0.938457200 0.441144600 0.418126460
0.249618180 0.663302290 0.972754240
0.750381820 0.336697710 0.027245760
0.090077020 0.343002360 0.899722140
0.813224140 0.771910440 0.615937400
0.186775860 0.228089560 0.384062600
0.667140000 0.452132410 0.553357900
0.332860000 0.547867590 0.446642100
0.365947640 0.763016990 0.173584940
0.726134500 0.652717520 0.475354880
0.273865500 0.347282480 0.524645120
0.548609360 0.332612250 0.391590120
0.451390640 0.667387750 0.608409880
0.909922980 0.656997640 0.100277860
0.133743220 0.443623540 0.051167780
0.061542800 0.558855400 0.581873540
0.634052360 0.236983010 0.826415060
0.866256780 0.556376460 0.948832220
0.885673820 0.527245990 0.725165540
0.114326180 0.472754010 0.274834460
0.680479520 0.204611160 0.618374400
0.424834480 0.276895520 0.138169900
0.638537080 0.597494450 0.240963520
0.908862920 0.686851540 0.340174820
0.091137080 0.313148460 0.659825180
0.728777360 0.366684610 0.252725020
0.271222640 0.633315390 0.747274980
0.434505800 0.807982320 0.300337840
0.565494200 0.192017680 0.699662160
0.253505460 0.490521100 0.217322180
0.746494540 0.509478900 0.782677820
0.308751440 0.747611730 0.024637500
0.691248560 0.252388270 0.975362500
0.152204500 0.427552500 0.952950000
0.141726980 0.518230550 0.530339580
0.950426640 0.202079970 0.442213480
0.585330800 0.788289320 0.075728600
0.414669200 0.211710680 0.924271400
0.451834260 0.466051650 0.017246400
0.548165740 0.533948350 0.982753600
0.643109660 0.695355070 0.524395880
0.356890340 0.304644930 0.475604120
0.462255060 0.374699310 0.439651860
0.634963300 0.746254180 0.752030700
0.365036700 0.253745820 0.247969300
0.488785780 0.421381150 0.694133220
0.511214220 0.578618850 0.305866780
0.149408860 0.616505760 0.817782820
0.850591140 0.383494240 0.182217180
0.989628780 0.297233680 0.744453360
0.010371220 0.702766320 0.255546640
0.229907980 0.679820160 0.070223300
0.932425020 0.727894630 0.588722440
0.067574980 0.272105370 0.411277560
0.750580900 0.410390920 0.503930480
0.249419100 0.589609080 0.496069520
0.319520480 0.795388840 0.381625600
0.537744940 0.625300690 0.560348140
0.061273700 0.359716050 0.991183900
0.575165520 0.723104480 0.861830100
0.361462920 0.402505550 0.759036480
0.847795500 0.572447500 0.047050000
0.858273020 0.481769450 0.469660420
0.049573360 0.797920030 0.557786520
0.938726300 0.640283950 0.008816100
0.770092020 0.320179840 0.929776700
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 9
9 10
10 11
11 13
12 14
13 15
14 16
15 17
16 21
17 22
18 23
19 24
20 36
21 43
22 56
23 66
24 68
25 97
26 98
27 99
28 102
29 104
30 105
31 106
32 107
33 108
34 109
35 110
36 111
37 112
38 113
39 114
40 115
41 117
42 119
43 121
44 122
45 123
46 124
47 125
48 126
49 127
50 129
51 130
52 131
53 132
54 133
55 134
56 135
57 136
58 140
59 141
60 142
61 143
62 144
63 148
64 176
65 186
66 197
67 199
68 212
69 214
70 216
71 233
72 235
----------------------------------------------------------------------------------------
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
2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1384
number of dos NEDOS = 301 number of ions NIONS = 288
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 806400
max r-space proj IRMAX = 2636 max aug-charges IRDMAX= 6462
dimension x,y,z NGX = 140 NGY = 80 NGZ = 72
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 144
support grid NGXF= 280 NGYF= 160 NGZF= 144
ions per type = 96 192
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.94, 8.17 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.19, 17.88, 16.34 a.u.
SYSTEM = (ZrO2)96 (P1) ~ (COD
POSCAR = (ZrO2)96 (P1) ~ (COD #2108450)_2 (1 1 1
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. 44.15 24.26 23.89*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-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.168E-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 = 91.22 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 2304.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.18E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.59 125.44
Fermi-wavevector in a.u.,A,eV,Ry = 1.236021 2.335741 20.786277 1.527748
Thomas-Fermi vector in A = 2.370647
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 232
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 : 5353.39
direct lattice vectors reciprocal lattice vectors
27.076460000 0.000000000 0.000000000 0.036932450 0.000000000 0.000000000
0.000000000 14.879600000 0.000000000 0.000000000 0.067206108 -0.031207443
0.000000000 6.170147920 13.287587400 0.000000000 0.000000000 0.075258207
length of vectors
27.076460000 14.879600000 14.650280006 0.036932450 0.074098350 0.075258207
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.44959584 0.31525589 0.27658716
0.55040416 0.18474411 0.22341284
0.77002729 0.32073206 0.33101052
0.22997271 0.17926794 0.16898948
0.23996079 0.43625484 0.19935626
0.76003921 0.06374516 0.30064374
0.55885540 0.44889786 0.23983463
0.44114460 0.05110214 0.26016537
0.33669771 0.34794515 0.36156803
0.66330229 0.15205485 0.13843197
0.65699764 0.35468363 0.40482256
0.34300236 0.14531637 0.09517744
0.22808956 0.20932533 0.40135663
0.77191044 0.29067467 0.09864337
0.54786759 0.21978790 0.44310895
0.45213241 0.28021210 0.05689105
0.23698301 0.49061112 0.40381865
0.76301699 0.00938888 0.09618135
0.55637646 0.48429617 0.45871228
0.44362354 0.01570383 0.04128772
0.34728248 0.11228763 0.37461019
0.65271752 0.38771237 0.12538981
0.66738775 0.11728544 0.42149038
0.33261225 0.38271456 0.07850962
0.44959584 0.31525589 0.77658716
0.55040416 0.18474411 0.72341284
0.77002729 0.32073206 0.83101052
0.22997271 0.17926794 0.66898948
0.23996079 0.43625484 0.69935626
0.76003921 0.06374516 0.80064374
0.55885540 0.44889786 0.73983463
0.44114460 0.05110214 0.76016537
0.33669771 0.34794515 0.86156803
0.66330229 0.15205485 0.63843197
0.65699764 0.35468363 0.90482256
0.34300236 0.14531637 0.59517744
0.22808956 0.20932533 0.90135663
0.77191044 0.29067467 0.59864337
0.54786759 0.21978790 0.94310895
0.45213241 0.28021210 0.55689105
0.23698301 0.49061112 0.90381865
0.76301699 0.00938888 0.59618135
0.55637646 0.48429617 0.95871228
0.44362354 0.01570383 0.54128772
0.34728248 0.11228763 0.87461019
0.65271752 0.38771237 0.62538981
0.66738775 0.11728544 0.92149038
0.33261225 0.38271456 0.57850962
0.44959584 0.81525589 0.27658716
0.55040416 0.68474411 0.22341284
0.77002729 0.82073206 0.33101052
0.22997271 0.67926794 0.16898948
0.23996079 0.93625484 0.19935626
0.76003921 0.56374516 0.30064374
0.55885540 0.94889786 0.23983463
0.44114460 0.55110214 0.26016537
0.33669771 0.84794515 0.36156803
0.66330229 0.65205485 0.13843197
0.65699764 0.85468363 0.40482256
0.34300236 0.64531637 0.09517744
0.22808956 0.70932533 0.40135663
0.77191044 0.79067467 0.09864337
0.54786759 0.71978790 0.44310895
0.45213241 0.78021210 0.05689105
0.23698301 0.99061112 0.40381865
0.76301699 0.50938888 0.09618135
0.55637646 0.98429617 0.45871228
0.44362354 0.51570383 0.04128772
0.34728248 0.61228763 0.37461019
0.65271752 0.88771237 0.12538981
0.66738775 0.61728544 0.42149038
0.33261225 0.88271456 0.07850962
0.44959584 0.81525589 0.77658716
0.55040416 0.68474411 0.72341284
0.77002729 0.82073206 0.83101052
0.22997271 0.67926794 0.66898948
0.23996079 0.93625484 0.69935626
0.76003921 0.56374516 0.80064374
0.55885540 0.94889786 0.73983463
0.44114460 0.55110214 0.76016537
0.33669771 0.84794515 0.86156803
0.66330229 0.65205485 0.63843197
0.65699764 0.85468363 0.90482256
0.34300236 0.64531637 0.59517744
0.22808956 0.70932533 0.90135663
0.77191044 0.79067467 0.59864337
0.54786759 0.71978790 0.94310895
0.45213241 0.78021210 0.55689105
0.23698301 0.99061112 0.90381865
0.76301699 0.50938888 0.59618135
0.55637646 0.98429617 0.95871228
0.44362354 0.51570383 0.54128772
0.34728248 0.61228763 0.87461019
0.65271752 0.88771237 0.62538981
0.66738775 0.61728544 0.92149038
0.33261225 0.88271456 0.57850962
0.47275401 0.28232863 0.41974586
0.52724599 0.21767137 0.08025414
0.79538884 0.27813464 0.46894744
0.20461116 0.22186536 0.03105256
0.27689552 0.07424734 0.14333229
0.72310448 0.42575266 0.35666771
0.59749445 0.07830502 0.19878678
0.40250555 0.42169498 0.30121322
0.31314846 0.38574336 0.21565595
0.68685154 0.11425664 0.28434405
0.63331539 0.38833634 0.26197383
0.36668461 0.11166366 0.23802617
0.19201768 0.08308494 0.43291602
0.80798232 0.41691506 0.06708398
0.50947890 0.09056945 0.48190836
0.49052110 0.40943055 0.01809164
0.25238827 0.37026178 0.35794303
0.74761173 0.12973822 0.14205697
0.57244750 0.37684775 0.40037275
0.42755250 0.12315225 0.09962725
0.48176945 0.45947609 0.19430630
0.51823055 0.04052391 0.30569370
0.79792003 0.46700016 0.24589342
0.20207997 0.03299984 0.25410658
0.21171068 0.28306320 0.24519890
0.78828932 0.21693680 0.25480110
0.53394835 0.29132927 0.28270607
0.46605165 0.20867073 0.21729393
0.30464493 0.20284105 0.44064311
0.69535507 0.29715895 0.05935689
0.62530069 0.20852433 0.48869840
0.37469931 0.29147567 0.01130160
0.25374582 0.43454905 0.05853370
0.74625418 0.06545095 0.44146630
0.57861885 0.44974033 0.10267372
0.42138115 0.05025967 0.39732628
0.38349424 0.24307839 0.33418698
0.61650576 0.25692161 0.16581302
0.70276632 0.24963897 0.37741229
0.29723368 0.25036103 0.12258771
0.35971605 0.03945295 0.03504490
0.64028395 0.46054705 0.46495510
0.67982016 0.04473069 0.07984234
0.32017984 0.45526931 0.42015766
0.27210537 0.12250993 0.32814871
0.72789463 0.37749007 0.17185129
0.58960908 0.12864003 0.37667479
0.41039092 0.37135997 0.12332521
0.47275401 0.28232863 0.91974586
0.52724599 0.21767137 0.58025414
0.79538884 0.27813464 0.96894744
0.20461116 0.22186536 0.53105256
0.27689552 0.07424734 0.64333229
0.72310448 0.42575266 0.85666771
0.59749445 0.07830502 0.69878678
0.40250555 0.42169498 0.80121322
0.31314846 0.38574336 0.71565595
0.68685154 0.11425664 0.78434405
0.63331539 0.38833634 0.76197383
0.36668461 0.11166366 0.73802617
0.19201768 0.08308494 0.93291602
0.80798232 0.41691506 0.56708398
0.50947890 0.09056945 0.98190836
0.49052110 0.40943055 0.51809164
0.25238827 0.37026178 0.85794303
0.74761173 0.12973822 0.64205697
0.57244750 0.37684775 0.90037275
0.42755250 0.12315225 0.59962725
0.48176945 0.45947609 0.69430630
0.51823055 0.04052391 0.80569370
0.79792003 0.46700016 0.74589342
0.20207997 0.03299984 0.75410658
0.21171068 0.28306320 0.74519890
0.78828932 0.21693680 0.75480110
0.53394835 0.29132927 0.78270607
0.46605165 0.20867073 0.71729393
0.30464493 0.20284105 0.94064311
0.69535507 0.29715895 0.55935689
0.62530069 0.20852433 0.98869840
0.37469931 0.29147567 0.51130160
0.25374582 0.43454905 0.55853370
0.74625418 0.06545095 0.94146630
0.57861885 0.44974033 0.60267372
0.42138115 0.05025967 0.89732628
0.38349424 0.24307839 0.83418698
0.61650576 0.25692161 0.66581302
0.70276632 0.24963897 0.87741229
0.29723368 0.25036103 0.62258771
0.35971605 0.03945295 0.53504490
0.64028395 0.46054705 0.96495510
0.67982016 0.04473069 0.57984234
0.32017984 0.45526931 0.92015766
0.27210537 0.12250993 0.82814871
0.72789463 0.37749007 0.67185129
0.58960908 0.12864003 0.87667479
0.41039092 0.37135997 0.62332521
0.47275401 0.78232863 0.41974586
0.52724599 0.71767137 0.08025414
0.79538884 0.77813464 0.46894744
0.20461116 0.72186536 0.03105256
0.27689552 0.57424734 0.14333229
0.72310448 0.92575266 0.35666771
0.59749445 0.57830502 0.19878678
0.40250555 0.92169498 0.30121322
0.31314846 0.88574336 0.21565595
0.68685154 0.61425664 0.28434405
0.63331539 0.88833634 0.26197383
0.36668461 0.61166366 0.23802617
0.19201768 0.58308494 0.43291602
0.80798232 0.91691506 0.06708398
0.50947890 0.59056945 0.48190836
0.49052110 0.90943055 0.01809164
0.25238827 0.87026178 0.35794303
0.74761173 0.62973822 0.14205697
0.57244750 0.87684775 0.40037275
0.42755250 0.62315225 0.09962725
0.48176945 0.95947609 0.19430630
0.51823055 0.54052391 0.30569370
0.79792003 0.96700016 0.24589342
0.20207997 0.53299984 0.25410658
0.21171068 0.78306320 0.24519890
0.78828932 0.71693680 0.25480110
0.53394835 0.79132927 0.28270607
0.46605165 0.70867073 0.21729393
0.30464493 0.70284105 0.44064311
0.69535507 0.79715895 0.05935689
0.62530069 0.70852433 0.48869840
0.37469931 0.79147567 0.01130160
0.25374582 0.93454905 0.05853370
0.74625418 0.56545095 0.44146630
0.57861885 0.94974033 0.10267372
0.42138115 0.55025967 0.39732628
0.38349424 0.74307839 0.33418698
0.61650576 0.75692161 0.16581302
0.70276632 0.74963897 0.37741229
0.29723368 0.75036103 0.12258771
0.35971605 0.53945295 0.03504490
0.64028395 0.96054705 0.46495510
0.67982016 0.54473069 0.07984234
0.32017984 0.95526931 0.42015766
0.27210537 0.62250993 0.32814871
0.72789463 0.87749007 0.17185129
0.58960908 0.62864003 0.37667479
0.41039092 0.87135997 0.12332521
0.47275401 0.78232863 0.91974586
0.52724599 0.71767137 0.58025414
0.79538884 0.77813464 0.96894744
0.20461116 0.72186536 0.53105256
0.27689552 0.57424734 0.64333229
0.72310448 0.92575266 0.85666771
0.59749445 0.57830502 0.69878678
0.40250555 0.92169498 0.80121322
0.31314846 0.88574336 0.71565595
0.68685154 0.61425664 0.78434405
0.63331539 0.88833634 0.76197383
0.36668461 0.61166366 0.73802617
0.19201768 0.58308494 0.93291602
0.80798232 0.91691506 0.56708398
0.50947890 0.59056945 0.98190836
0.49052110 0.90943055 0.51809164
0.25238827 0.87026178 0.85794303
0.74761173 0.62973822 0.64205697
0.57244750 0.87684775 0.90037275
0.42755250 0.62315225 0.59962725
0.48176945 0.95947609 0.69430630
0.51823055 0.54052391 0.80569370
0.79792003 0.96700016 0.74589342
0.20207997 0.53299984 0.75410658
0.21171068 0.78306320 0.74519890
0.78828932 0.71693680 0.75480110
0.53394835 0.79132927 0.78270607
0.46605165 0.70867073 0.71729393
0.30464493 0.70284105 0.94064311
0.69535507 0.79715895 0.55935689
0.62530069 0.70852433 0.98869840
0.37469931 0.79147567 0.51130160
0.25374582 0.93454905 0.55853370
0.74625418 0.56545095 0.94146630
0.57861885 0.94974033 0.60267372
0.42138115 0.55025967 0.89732628
0.38349424 0.74307839 0.83418698
0.61650576 0.75692161 0.66581302
0.70276632 0.74963897 0.87741229
0.29723368 0.75036103 0.62258771
0.35971605 0.53945295 0.53504490
0.64028395 0.96054705 0.96495510
0.67982016 0.54473069 0.57984234
0.32017984 0.95526931 0.92015766
0.27210537 0.62250993 0.82814871
0.72789463 0.87749007 0.67185129
0.58960908 0.62864003 0.87667479
0.41039092 0.87135997 0.62332521
position of ions in cartesian coordinates (Angst):
12.17346378 6.39746523 3.67517606
14.90299622 4.12740873 2.96861764
20.84961312 6.81474863 4.39833121
6.22684688 3.71012533 2.24546249
6.49728873 7.72135513 2.64896373
20.57917127 2.80351883 3.99482997
15.13182588 8.15923574 3.18682361
11.94463412 2.36563822 3.45697009
9.11658208 7.40821288 4.80436680
17.95987792 3.11666108 1.83942690
17.78917032 7.77536562 5.37911515
9.28728968 2.74950834 1.26467855
6.17585785 5.59110696 5.33306130
20.90060215 4.93376700 1.31073240
14.83431489 6.00440380 5.88784890
12.24214511 4.52047016 0.75594480
6.41666099 9.79171802 5.36577561
20.65979901 0.73315594 1.27801809
15.06470496 10.03645591 6.09517951
12.01175504 0.48841805 0.54861419
9.40318018 3.98219530 4.97766564
17.67327982 6.54267866 1.66612806
18.07049772 4.34581842 5.60059026
9.00596228 6.17905554 1.04320344
12.17346378 9.48253919 10.31896976
14.90299622 7.21248269 9.61241134
20.84961312 9.89982259 11.04212491
6.22684688 6.79519929 8.88925619
6.49728873 10.80642909 9.29275743
20.57917127 5.88859279 10.63862367
15.13182588 11.24430970 9.83061731
11.94463412 5.45071218 10.10076379
9.11658208 10.49328684 11.44816050
17.95987792 6.20173504 8.48322060
17.78917032 10.86043958 12.02290885
9.28728968 5.83458230 7.90847225
6.17585785 8.67618092 11.97685500
20.90060215 8.01884096 7.95452610
14.83431489 9.08947776 12.53164260
12.24214511 7.60554412 7.39973850
6.41666099 12.87679198 12.00956931
20.65979901 3.81822990 7.92181179
15.06470496 13.12152987 12.73897321
12.01175504 3.57349201 7.19240789
9.40318018 7.06726926 11.62145934
17.67327982 9.62775262 8.30992176
18.07049772 7.43089238 12.24438396
9.00596228 9.26412950 7.68699714
12.17346378 13.83726523 3.67517606
14.90299622 11.56720873 2.96861764
20.84961312 14.25454863 4.39833121
6.22684688 11.14992533 2.24546249
6.49728873 15.16115513 2.64896373
20.57917127 10.24331883 3.99482997
15.13182588 15.59903574 3.18682361
11.94463412 9.80543822 3.45697009
9.11658208 14.84801288 4.80436680
17.95987792 10.55646108 1.83942690
17.78917032 15.21516562 5.37911515
9.28728968 10.18930834 1.26467855
6.17585785 13.03090696 5.33306130
20.90060215 12.37356700 1.31073240
14.83431489 13.44420380 5.88784890
12.24214511 11.96027016 0.75594480
6.41666099 17.23151802 5.36577561
20.65979901 8.17295594 1.27801809
15.06470496 17.47625591 6.09517951
12.01175504 7.92821805 0.54861419
9.40318018 11.42199530 4.97766564
17.67327982 13.98247866 1.66612806
18.07049772 11.78561842 5.60059026
9.00596228 13.61885554 1.04320344
12.17346378 16.92233919 10.31896976
14.90299622 14.65228269 9.61241134
20.84961312 17.33962259 11.04212491
6.22684688 14.23499929 8.88925619
6.49728873 18.24622909 9.29275743
20.57917127 13.32839279 10.63862367
15.13182588 18.68410970 9.83061731
11.94463412 12.89051218 10.10076379
9.11658208 17.93308684 11.44816050
17.95987792 13.64153504 8.48322060
17.78917032 18.30023958 12.02290885
9.28728968 13.27438230 7.90847225
6.17585785 16.11598092 11.97685500
20.90060215 15.45864096 7.95452610
14.83431489 16.52927776 12.53164260
12.24214511 15.04534412 7.39973850
6.41666099 20.31659198 12.00956931
20.65979901 11.25802990 7.92181179
15.06470496 20.56132987 12.73897321
12.01175504 11.01329201 7.19240789
9.40318018 14.50706926 11.62145934
17.67327982 17.06755262 8.30992176
18.07049772 14.87069238 12.24438396
9.00596228 16.70392950 7.68699714
12.80050504 6.79083113 5.57740980
14.27595496 3.73404283 1.06638390
21.53631411 7.03200726 6.23118010
5.54014589 3.49286670 0.41261360
7.49735047 1.98915215 1.90454033
19.57910953 8.53572181 4.73925337
16.17803458 2.39169121 2.64139671
10.89842542 8.13318275 4.00239699
8.47895175 7.07033601 2.86554728
18.59750825 3.45453795 3.77824642
17.14793882 7.39470669 3.48100016
9.92852118 3.13016727 3.16279354
5.19915903 3.90742655 5.75240945
21.87730097 6.61744741 0.89138425
13.79488506 4.32108305 6.40339945
13.28157494 6.20379091 0.24039425
6.83378090 7.71790862 4.75619930
20.24267910 2.80696534 1.88759440
15.49985184 8.07770287 5.31998791
11.57660816 2.44717109 1.32380579
13.04461124 8.03571904 2.58186194
14.03184876 2.48915492 4.06193176
21.60484978 8.46597435 3.26733031
5.47161022 2.05889961 3.37646339
5.73237576 5.72478067 3.25810181
21.34408424 4.80009329 3.38569189
14.45743114 6.07920128 3.75648161
12.61902886 4.44567268 2.88731209
8.24870626 5.73702686 5.85508384
18.82775374 4.78784710 0.78870986
16.93092912 6.11810004 6.49362270
10.14553088 4.40677392 0.15017100
6.87053855 6.82707763 0.77777165
20.20592145 3.69779633 5.86602205
15.66695015 7.32546825 1.36428603
11.40950985 3.19940571 5.27950767
10.38366645 5.67889231 4.44053870
16.69279355 4.84598165 2.20325500
19.02842415 6.04321767 5.01489879
8.04803585 4.48165629 1.62889491
9.73983724 0.80327633 0.46566217
17.33662276 9.72159763 6.17813153
18.40712337 1.15821382 1.06091207
8.66933663 9.36666014 5.58288163
7.36765017 3.84762483 4.36030466
19.70880983 6.67724913 2.28348904
15.96452667 4.23825136 5.00509919
11.11193333 6.28662260 1.63869451
12.80050504 9.87590509 12.22120350
14.27595496 6.81911679 7.71017760
21.53631411 10.11708122 12.87497380
5.54014589 6.57794066 7.05640730
7.49735047 5.07422611 8.54833403
19.57910953 11.62079577 11.38304707
16.17803458 5.47676517 9.28519041
10.89842542 11.21825671 10.64619069
8.47895175 10.15540997 9.50934098
18.59750825 6.53961191 10.42204012
17.14793882 10.47978065 10.12479386
9.92852118 6.21524123 9.80658724
5.19915903 6.99250051 12.39620315
21.87730097 9.70252137 7.53517795
13.79488506 7.40615701 13.04719315
13.28157494 9.28886487 6.88418795
6.83378090 10.80298258 11.39999300
20.24267910 5.89203930 8.53138810
15.49985184 11.16277683 11.96378161
11.57660816 5.53224505 7.96759949
13.04461124 11.12079300 9.22565564
14.03184876 5.57422888 10.70572546
21.60484978 11.55104831 9.91112401
5.47161022 5.14397357 10.02025709
5.73237576 8.80985463 9.90189551
21.34408424 7.88516725 10.02948559
14.45743114 9.16427524 10.40027531
12.61902886 7.53074664 9.53110579
8.24870626 8.82210082 12.49887754
18.82775374 7.87292106 7.43250356
16.93092912 9.20317400 13.13741640
10.14553088 7.49184788 6.79396470
6.87053855 9.91215159 7.42156535
20.20592145 6.78287029 12.50981575
15.66695015 10.41054221 8.00807973
11.40950985 6.28447967 11.92330137
10.38366645 8.76396627 11.08433240
16.69279355 7.93105561 8.84704870
19.02842415 9.12829163 11.65869249
8.04803585 7.56673025 8.27268861
9.73983724 3.88835029 7.10945587
17.33662276 12.80667159 12.82192523
18.40712337 4.24328778 7.70470577
8.66933663 12.45173410 12.22667533
7.36765017 6.93269879 11.00409836
19.70880983 9.76232309 8.92728274
15.96452667 7.32332532 11.64889289
11.11193333 9.37169656 8.28248821
12.80050504 14.23063113 5.57740980
14.27595496 11.17384283 1.06638390
21.53631411 14.47180726 6.23118010
5.54014589 10.93266670 0.41261360
7.49735047 9.42895215 1.90454033
19.57910953 15.97552181 4.73925337
16.17803458 9.83149121 2.64139671
10.89842542 15.57298275 4.00239699
8.47895175 14.51013601 2.86554728
18.59750825 10.89433795 3.77824642
17.14793882 14.83450669 3.48100016
9.92852118 10.56996727 3.16279354
5.19915903 11.34722655 5.75240945
21.87730097 14.05724741 0.89138425
13.79488506 11.76088305 6.40339945
13.28157494 13.64359091 0.24039425
6.83378090 15.15770862 4.75619930
20.24267910 10.24676534 1.88759440
15.49985184 15.51750287 5.31998791
11.57660816 9.88697109 1.32380579
13.04461124 15.47551904 2.58186194
14.03184876 9.92895492 4.06193176
21.60484978 15.90577435 3.26733031
5.47161022 9.49869961 3.37646339
5.73237576 13.16458067 3.25810181
21.34408424 12.23989329 3.38569189
14.45743114 13.51900128 3.75648161
12.61902886 11.88547268 2.88731209
8.24870626 13.17682686 5.85508384
18.82775374 12.22764710 0.78870986
16.93092912 13.55790004 6.49362270
10.14553088 11.84657392 0.15017100
6.87053855 14.26687763 0.77777165
20.20592145 11.13759633 5.86602205
15.66695015 14.76526825 1.36428603
11.40950985 10.63920571 5.27950767
10.38366645 13.11869231 4.44053870
16.69279355 12.28578165 2.20325500
19.02842415 13.48301767 5.01489879
8.04803585 11.92145629 1.62889491
9.73983724 8.24307633 0.46566217
17.33662276 17.16139763 6.17813153
18.40712337 8.59801382 1.06091207
8.66933663 16.80646014 5.58288163
7.36765017 11.28742483 4.36030466
19.70880983 14.11704913 2.28348904
15.96452667 11.67805136 5.00509919
11.11193333 13.72642260 1.63869451
12.80050504 17.31570509 12.22120350
14.27595496 14.25891679 7.71017760
21.53631411 17.55688122 12.87497380
5.54014589 14.01774066 7.05640730
7.49735047 12.51402611 8.54833403
19.57910953 19.06059577 11.38304707
16.17803458 12.91656517 9.28519041
10.89842542 18.65805671 10.64619069
8.47895175 17.59520997 9.50934098
18.59750825 13.97941191 10.42204012
17.14793882 17.91958065 10.12479386
9.92852118 13.65504123 9.80658724
5.19915903 14.43230051 12.39620315
21.87730097 17.14232137 7.53517795
13.79488506 14.84595701 13.04719315
13.28157494 16.72866487 6.88418795
6.83378090 18.24278258 11.39999300
20.24267910 13.33183930 8.53138810
15.49985184 18.60257683 11.96378161
11.57660816 12.97204505 7.96759949
13.04461124 18.56059300 9.22565564
14.03184876 13.01402888 10.70572546
21.60484978 18.99084831 9.91112401
5.47161022 12.58377357 10.02025709
5.73237576 16.24965463 9.90189551
21.34408424 15.32496725 10.02948559
14.45743114 16.60407524 10.40027531
12.61902886 14.97054664 9.53110579
8.24870626 16.26190082 12.49887754
18.82775374 15.31272106 7.43250356
16.93092912 16.64297400 13.13741640
10.14553088 14.93164788 6.79396470
6.87053855 17.35195159 7.42156535
20.20592145 14.22267029 12.50981575
15.66695015 17.85034221 8.00807973
11.40950985 13.72427967 11.92330137
10.38366645 16.20376627 11.08433240
16.69279355 15.37085561 8.84704870
19.02842415 16.56809163 11.65869249
8.04803585 15.00653025 8.27268861
9.73983724 11.32815029 7.10945587
17.33662276 20.24647159 12.82192523
18.40712337 11.68308778 7.70470577
8.66933663 19.89153410 12.22667533
7.36765017 14.37249879 11.00409836
19.70880983 17.20212309 8.92728274
15.96452667 14.76312532 11.64889289
11.11193333 16.81149656 8.28248821
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 97235
maximum and minimum number of plane-waves per node : 97235 97235
maximum number of plane-waves: 97235
maximum index in each direction:
IXMAX= 44 IYMAX= 24 IZMAX= 23
IXMIN= -44 IYMIN= -24 IZMIN= -23
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 180 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 96 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 845399. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 72786. kBytes
fftplans : 58119. kBytes
grid : 123648. kBytes
one-center: 4478. kBytes
wavefun : 556368. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 89 NGY = 49 NGZ = 47
(NGX =280 NGY =160 NGZ =144)
gives a total of 204967 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2304.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2529
Maximum index for augmentation-charges 1526 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
FEWALD: cpu time 0.0739: real time 0.0739
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.9317: real time 1.9306
SETDIJ: cpu time 0.0938: real time 0.0938
EDDAV: cpu time 36.7870: real time 36.8128
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 38.8162: real time 38.8409
eigenvalue-minimisations : 2816
total energy-change (2. order) : 0.2333786E+05 (-0.1089170E+06)
number of electron 2304.0000000 magnetization
augmentation part 2304.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -753337.80174558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10119.87206018
PAW double counting = 162927.02134513 -161451.44915693
entropy T*S EENTRO = -0.05913947
eigenvalues EBANDS = -7026.16105686
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23337.85637662 eV
energy without entropy = 23337.91551609 energy(sigma->0) = 23337.87608978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 40.8272: real time 40.8280
DOS: cpu time 0.0013: real time 0.0013
--------------------------------------------
LOOP: cpu time 40.8290: real time 40.8297
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.2401817E+05 (-0.2328591E+05)
number of electron 2304.0000000 magnetization
augmentation part 2304.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -753337.80174558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10119.87206018
PAW double counting = 162927.02134513 -161451.44915693
entropy T*S EENTRO = 0.01614794
eigenvalues EBANDS = -31044.40280905
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -680.31008816 eV
energy without entropy = -680.32623609 energy(sigma->0) = -680.31547080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 42.1710: real time 42.1769
DOS: cpu time 0.0013: real time 0.0013
--------------------------------------------
LOOP: cpu time 42.1728: real time 42.1787
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2375174E+04 (-0.2357726E+04)
number of electron 2304.0000000 magnetization
augmentation part 2304.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -753337.80174558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10119.87206018
PAW double counting = 162927.02134513 -161451.44915693
entropy T*S EENTRO = 0.41842897
eigenvalues EBANDS = -33419.97896698
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3055.48396506 eV
energy without entropy = -3055.90239403 energy(sigma->0) = -3055.62344138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 56.4064: real time 56.4029
DOS: cpu time 0.0011: real time 0.0011
--------------------------------------------
LOOP: cpu time 56.4081: real time 56.4053
eigenvalue-minimisations : 5152
total energy-change (2. order) :-0.2300776E+03 (-0.2298018E+03)
number of electron 2304.0000000 magnetization
augmentation part 2304.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -753337.80174558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10119.87206018
PAW double counting = 162927.02134513 -161451.44915693
entropy T*S EENTRO = 0.41586709
eigenvalues EBANDS = -33650.05404233
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3285.56160229 eV
energy without entropy = -3285.97746937 energy(sigma->0) = -3285.70022465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 46.0742: real time 46.0741
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 1.0327: real time 1.0343
MIXING: cpu time 0.0512: real time 0.0510
--------------------------------------------
LOOP: cpu time 47.1603: real time 47.1616
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.3964320E+02 (-0.3963945E+02)
number of electron 2304.0000792 magnetization
augmentation part 190.0087607 magnetization
Broyden mixing:
rms(total) = 0.24867E+02 rms(broyden)= 0.24864E+02
rms(prec ) = 0.25320E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -753337.80174558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10119.87206018
PAW double counting = 162927.02134513 -161451.44915693
entropy T*S EENTRO = 0.41454206
eigenvalues EBANDS = -33689.69591885
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3325.20480383 eV
energy without entropy = -3325.61934590 energy(sigma->0) = -3325.34298452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.7866: real time 1.7851
SETDIJ: cpu time 0.0934: real time 0.0933
EDDAV: cpu time 40.2977: real time 40.3013
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 1.1191: real time 1.1196
MIXING: cpu time 0.0489: real time 0.0508
--------------------------------------------
LOOP: cpu time 43.3480: real time 43.3523
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.5888805E+03 (-0.3232290E+03)
number of electron 2304.0000559 magnetization
augmentation part 164.2078139 magnetization
Broyden mixing:
rms(total) = 0.10456E+02 rms(broyden)= 0.10450E+02
rms(prec ) = 0.10495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -755685.83691908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10305.83416009
PAW double counting = 215887.88686760 -214766.73699239
entropy T*S EENTRO = 0.15217244
eigenvalues EBANDS = -30584.05766778
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2736.32430898 eV
energy without entropy = -2736.47648142 energy(sigma->0) = -2736.37503313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.7554: real time 1.7540
SETDIJ: cpu time 0.0935: real time 0.0935
EDDAV: cpu time 44.6840: real time 44.6860
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 1.0847: real time 1.0872
MIXING: cpu time 0.0520: real time 0.0535
--------------------------------------------
LOOP: cpu time 47.6714: real time 47.6767
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.3029982E+01 (-0.2725306E+02)
number of electron 2304.0000590 magnetization
augmentation part 150.1976399 magnetization
Broyden mixing:
rms(total) = 0.52725E+01 rms(broyden)= 0.52723E+01
rms(prec ) = 0.52922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
0.9231 2.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -755302.98539148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10254.36356886
PAW double counting = 251662.36463813 -250558.22887281
entropy T*S EENTRO = 0.21505093
eigenvalues EBANDS = -30901.51735505
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2739.35429127 eV
energy without entropy = -2739.56934220 energy(sigma->0) = -2739.42597491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.7463: real time 1.7448
SETDIJ: cpu time 0.0940: real time 0.0940
EDDAV: cpu time 44.0514: real time 44.0552
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 1.0806: real time 1.0821
MIXING: cpu time 0.0510: real time 0.0537
--------------------------------------------
LOOP: cpu time 47.0255: real time 47.0321
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.2575978E+00 (-0.2697611E+01)
number of electron 2304.0000581 magnetization
augmentation part 146.8413248 magnetization
Broyden mixing:
rms(total) = 0.70231E+00 rms(broyden)= 0.70204E+00
rms(prec ) = 0.72419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
2.0473 0.9170 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -755616.12567725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10249.49574068
PAW double counting = 294396.80697105 -293202.10096555
entropy T*S EENTRO = 0.26597199
eigenvalues EBANDS = -30674.38800018
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2739.61188909 eV
energy without entropy = -2739.87786109 energy(sigma->0) = -2739.70054643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.5321: real time 1.5309
SETDIJ: cpu time 0.0932: real time 0.0931
EDDAV: cpu time 47.6416: real time 47.6453
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 1.0549: real time 1.0574
MIXING: cpu time 0.0503: real time 0.0503
--------------------------------------------
LOOP: cpu time 50.3747: real time 50.3796
eigenvalue-minimisations : 4040
total energy-change (2. order) :-0.1255969E+00 (-0.3763815E+00)
number of electron 2304.0000578 magnetization
augmentation part 144.5708711 magnetization
Broyden mixing:
rms(total) = 0.49726E+00 rms(broyden)= 0.49718E+00
rms(prec ) = 0.50968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
2.3323 1.7741 0.9111 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -755889.15008558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10258.83016014
PAW double counting = 295375.69234908 -294120.55724670
entropy T*S EENTRO = 0.23927640
eigenvalues EBANDS = -30471.22600943
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2739.73748595 eV
energy without entropy = -2739.97676234 energy(sigma->0) = -2739.81724475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.4460: real time 1.4454
SETDIJ: cpu time 0.1001: real time 0.1001
EDDAV: cpu time 43.2742: real time 43.2798
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 1.0701: real time 1.0725
MIXING: cpu time 0.0513: real time 0.0513
--------------------------------------------
LOOP: cpu time 45.9434: real time 45.9516
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.8451121E-02 (-0.4921983E-01)
number of electron 2304.0000579 magnetization
augmentation part 144.8722580 magnetization
Broyden mixing:
rms(total) = 0.17883E+00 rms(broyden)= 0.17879E+00
rms(prec ) = 0.18622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.5769 1.6921 0.9006 0.9006 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6488.36508649
Ewald energy TEWEN = 559338.95499500
-Hartree energ DENC = -756091.42597369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10262.63580763
PAW double counting = 298896.07641555 -297594.82882108
entropy T*S EENTRO = 0.25962115
eigenvalues EBANDS = -30318.88015455
atomic energy EATOM = 206279.11398866
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2739.72903483 eV
energy without entropy = -2739.98865597 energy(sigma->0) = -2739.81557521
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----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.3197: real time 1.3189
SETDIJ: cpu time 0.0966: real time 0.0966