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 2022.02.21 21:33:37 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 C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.239 0.500 0.328- 29 1.40 39 1.40 2 0.239 0.501 0.673- 30 1.40 40 1.41 3 0.764 0.500 0.673- 37 1.40 31 1.40 4 0.764 0.500 0.328- 32 1.40 38 1.40 5 0.500 0.762 0.673- 34 1.40 25 1.40 6 0.500 0.237 0.329- 26 1.40 33 1.40 7 0.500 0.762 0.329- 27 1.40 36 1.40 8 0.501 0.237 0.673- 35 1.40 28 1.40 9 0.246 0.500 0.457- 55 1.42 45 1.42 18 1.43 10 0.245 0.500 0.544- 56 1.42 46 1.42 17 1.43 11 0.757 0.500 0.544- 53 1.42 47 1.42 20 1.43 12 0.757 0.500 0.457- 54 1.42 48 1.42 19 1.43 13 0.500 0.754 0.544- 41 1.42 50 1.42 23 1.43 14 0.500 0.244 0.457- 42 1.42 49 1.42 24 1.43 15 0.500 0.754 0.457- 52 1.42 43 1.42 21 1.43 16 0.500 0.244 0.544- 51 1.42 44 1.42 22 1.43 17 0.244 0.500 0.587- 71 1.42 61 1.42 10 1.43 18 0.245 0.500 0.413- 72 1.42 62 1.42 9 1.43 19 0.757 0.500 0.413- 63 1.42 69 1.42 12 1.43 20 0.757 0.500 0.588- 70 1.42 64 1.42 11 1.43 21 0.500 0.755 0.413- 66 1.42 57 1.42 15 1.43 22 0.500 0.244 0.588- 58 1.42 65 1.42 16 1.43 23 0.500 0.755 0.588- 59 1.42 68 1.42 13 1.43 24 0.500 0.244 0.413- 60 1.42 67 1.42 14 1.43 25 0.541 0.756 0.654- 73 1.40 5 1.40 68 1.48 26 0.541 0.243 0.347- 74 1.40 6 1.40 67 1.47 27 0.460 0.756 0.347- 7 1.40 75 1.40 66 1.47 28 0.460 0.243 0.654- 76 1.40 8 1.40 65 1.47 29 0.245 0.459 0.347- 1 1.40 77 1.40 72 1.47 30 0.245 0.541 0.653- 2 1.40 78 1.41 71 1.46 31 0.758 0.459 0.654- 79 1.40 3 1.40 70 1.47 32 0.758 0.541 0.347- 4 1.40 80 1.40 69 1.47 33 0.460 0.243 0.347- 81 1.40 6 1.40 60 1.47 34 0.460 0.756 0.654- 5 1.40 82 1.40 59 1.47 35 0.541 0.244 0.654- 83 1.40 8 1.40 58 1.47 36 0.541 0.755 0.347- 84 1.40 7 1.40 57 1.47 37 0.758 0.540 0.654- 85 1.40 3 1.40 64 1.47 38 0.757 0.460 0.347- 86 1.40 4 1.40 63 1.47 39 0.245 0.541 0.347- 1 1.40 87 1.40 62 1.47 40 0.245 0.460 0.654- 88 1.39 2 1.41 61 1.48 41 0.540 0.751 0.522- 13 1.42 89 1.42 52 1.43 42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43 43 0.460 0.752 0.479- 91 1.42 15 1.42 50 1.43 44 0.460 0.247 0.522- 16 1.42 92 1.42 49 1.43 45 0.249 0.460 0.479- 93 1.42 9 1.42 56 1.43 46 0.248 0.540 0.522- 94 1.42 10 1.42 55 1.43 47 0.753 0.460 0.522- 11 1.42 95 1.42 54 1.43 48 0.754 0.540 0.479- 96 1.42 12 1.42 53 1.43 49 0.460 0.247 0.479- 97 1.42 14 1.42 44 1.43 50 0.460 0.752 0.522- 13 1.42 98 1.42 43 1.43 51 0.540 0.248 0.522- 16 1.42 99 1.42 42 1.43 52 0.540 0.751 0.479- 100 1.42 15 1.42 41 1.43 53 0.754 0.540 0.522- 11 1.42 101 1.42 48 1.43 54 0.753 0.460 0.479- 12 1.42 102 1.42 47 1.43 55 0.248 0.540 0.478- 9 1.42 103 1.42 46 1.43 56 0.249 0.460 0.522- 10 1.42 104 1.42 45 1.43 57 0.540 0.752 0.392- 21 1.42 105 1.42 36 1.47 58 0.541 0.246 0.609- 22 1.42 106 1.42 35 1.47 59 0.460 0.753 0.609- 23 1.42 107 1.42 34 1.47 60 0.460 0.246 0.392- 24 1.42 108 1.42 33 1.47 61 0.247 0.460 0.609- 17 1.42 109 1.42 40 1.48 62 0.248 0.540 0.392- 110 1.42 18 1.42 39 1.47 63 0.754 0.460 0.392- 19 1.42 111 1.42 38 1.47 64 0.755 0.540 0.609- 112 1.42 20 1.42 37 1.47 65 0.460 0.246 0.609- 22 1.42 113 1.42 28 1.47 66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47 67 0.540 0.246 0.392- 115 1.42 24 1.42 26 1.47 68 0.540 0.753 0.609- 23 1.42 116 1.42 25 1.48 69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47 70 0.755 0.460 0.609- 20 1.42 118 1.42 31 1.47 71 0.247 0.541 0.609- 17 1.42 119 1.42 30 1.46 72 0.248 0.460 0.392- 18 1.42 120 1.42 29 1.47 73 0.581 0.749 0.672- 25 1.40 121 1.40 74 0.581 0.250 0.329- 26 1.40 122 1.40 75 0.419 0.750 0.328- 123 1.40 27 1.40 76 0.419 0.250 0.673- 124 1.40 28 1.40 77 0.251 0.419 0.328- 125 1.40 29 1.40 78 0.253 0.581 0.673- 126 1.41 30 1.41 79 0.751 0.419 0.673- 31 1.40 127 1.40 80 0.751 0.581 0.328- 32 1.40 128 1.40 81 0.419 0.250 0.329- 33 1.40 129 1.40 82 0.419 0.749 0.673- 34 1.40 130 1.40 83 0.581 0.250 0.673- 35 1.40 131 1.40 84 0.581 0.749 0.329- 36 1.40 132 1.40 85 0.751 0.581 0.673- 37 1.40 133 1.40 86 0.750 0.419 0.328- 38 1.40 134 1.40 87 0.251 0.581 0.328- 135 1.40 39 1.40 88 0.252 0.420 0.672- 40 1.39 136 1.39 89 0.579 0.742 0.544- 41 1.42 137 1.42 116 1.43 90 0.579 0.257 0.457- 138 1.42 42 1.42 115 1.43 91 0.421 0.743 0.457- 43 1.42 139 1.42 114 1.43 92 0.421 0.257 0.544- 44 1.42 140 1.42 113 1.43 93 0.258 0.421 0.457- 45 1.42 141 1.42 120 1.43 94 0.257 0.579 0.543- 46 1.42 142 1.42 119 1.43 95 0.744 0.421 0.544- 143 1.42 47 1.42 118 1.43 96 0.744 0.579 0.457- 48 1.42 144 1.42 117 1.43 97 0.421 0.257 0.457- 49 1.42 145 1.42 108 1.43 98 0.421 0.743 0.544- 146 1.42 50 1.42 107 1.43 99 0.579 0.257 0.544- 51 1.42 147 1.42 106 1.43 100 0.579 0.742 0.457- 52 1.42 148 1.42 105 1.43 101 0.744 0.579 0.544- 149 1.42 53 1.42 112 1.43 102 0.744 0.421 0.457- 54 1.42 150 1.42 111 1.43 103 0.258 0.579 0.457- 55 1.42 151 1.42 110 1.43 104 0.258 0.421 0.544- 152 1.42 56 1.42 109 1.44 105 0.579 0.742 0.413- 153 1.42 57 1.42 100 1.43 106 0.579 0.257 0.588- 58 1.42 154 1.42 99 1.43 107 0.421 0.743 0.588- 59 1.42 155 1.42 98 1.43 108 0.421 0.256 0.413- 60 1.42 156 1.42 97 1.43 109 0.258 0.421 0.588- 157 1.42 61 1.42 104 1.44 110 0.257 0.579 0.413- 158 1.42 62 1.42 103 1.43 111 0.744 0.421 0.413- 159 1.42 63 1.42 102 1.43 112 0.745 0.579 0.588- 64 1.42 160 1.42 101 1.43 113 0.421 0.256 0.588- 65 1.42 161 1.42 92 1.43 114 0.421 0.743 0.413- 162 1.42 66 1.42 91 1.43 115 0.579 0.257 0.413- 67 1.42 163 1.42 90 1.43 116 0.579 0.742 0.588- 164 1.42 68 1.42 89 1.43 117 0.745 0.579 0.413- 69 1.42 165 1.42 96 1.43 118 0.744 0.421 0.588- 70 1.42 166 1.42 95 1.43 119 0.256 0.579 0.587- 167 1.42 71 1.42 94 1.43 120 0.258 0.421 0.413- 168 1.42 72 1.42 93 1.43 121 0.618 0.730 0.654- 73 1.40 169 1.40 164 1.47 122 0.618 0.269 0.347- 170 1.40 74 1.40 163 1.47 123 0.382 0.732 0.347- 75 1.40 171 1.40 162 1.47 124 0.383 0.269 0.654- 76 1.40 172 1.40 161 1.48 125 0.270 0.382 0.347- 77 1.40 173 1.40 168 1.47 126 0.270 0.617 0.653- 174 1.40 78 1.41 167 1.46 127 0.732 0.382 0.654- 175 1.40 79 1.40 166 1.47 128 0.732 0.618 0.347- 176 1.40 80 1.40 165 1.47 129 0.383 0.268 0.347- 177 1.40 81 1.40 156 1.47 130 0.383 0.730 0.654- 178 1.39 82 1.40 155 1.48 131 0.618 0.269 0.654- 179 1.40 83 1.40 154 1.47 132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47 133 0.732 0.617 0.654- 181 1.40 85 1.40 160 1.47 134 0.731 0.383 0.347- 182 1.40 86 1.40 159 1.47 135 0.269 0.618 0.347- 87 1.40 183 1.40 158 1.47 136 0.270 0.383 0.654- 88 1.39 184 1.40 157 1.48 137 0.616 0.726 0.522- 185 1.42 89 1.42 148 1.43 138 0.616 0.273 0.479- 186 1.42 90 1.42 147 1.43 139 0.384 0.728 0.479- 187 1.42 91 1.42 146 1.43 140 0.385 0.272 0.522- 188 1.42 92 1.42 145 1.43 141 0.274 0.384 0.479- 93 1.42 189 1.42 152 1.43 142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43 143 0.728 0.384 0.522- 191 1.42 95 1.42 150 1.43 144 0.729 0.616 0.479- 192 1.42 96 1.42 149 1.43 145 0.385 0.272 0.479- 97 1.42 193 1.42 140 1.43 146 0.384 0.728 0.522- 98 1.42 194 1.42 139 1.43 147 0.616 0.273 0.522- 195 1.42 99 1.42 138 1.43 148 0.616 0.726 0.479- 196 1.42 100 1.42 137 1.43 149 0.729 0.616 0.522- 101 1.42 197 1.42 144 1.43 150 0.728 0.384 0.479- 198 1.42 102 1.42 143 1.43 151 0.273 0.616 0.478- 199 1.42 103 1.42 142 1.43 152 0.274 0.384 0.522- 200 1.42 104 1.42 141 1.43 153 0.617 0.728 0.392- 105 1.42 201 1.42 132 1.47 154 0.617 0.272 0.609- 106 1.42 202 1.42 131 1.47 155 0.384 0.728 0.609- 107 1.42 203 1.42 130 1.48 156 0.384 0.271 0.392- 108 1.42 204 1.42 129 1.47 157 0.273 0.384 0.609- 205 1.42 109 1.42 136 1.48 158 0.272 0.617 0.392- 110 1.42 206 1.42 135 1.47 159 0.729 0.384 0.392- 207 1.42 111 1.42 134 1.47 160 0.730 0.616 0.609- 208 1.42 112 1.42 133 1.47 161 0.384 0.271 0.609- 113 1.42 209 1.42 124 1.48 162 0.383 0.729 0.392- 210 1.42 114 1.42 123 1.47 163 0.617 0.272 0.392- 115 1.42 211 1.42 122 1.47 164 0.617 0.728 0.609- 116 1.42 212 1.42 121 1.47 165 0.730 0.616 0.392- 213 1.42 117 1.42 128 1.47 166 0.729 0.384 0.609- 214 1.42 118 1.42 127 1.47 167 0.271 0.617 0.609- 215 1.42 119 1.42 126 1.46 168 0.272 0.384 0.392- 120 1.42 216 1.42 125 1.47 169 0.654 0.711 0.673- 217 1.40 121 1.40 170 0.654 0.288 0.328- 122 1.40 218 1.40 171 0.346 0.713 0.328- 219 1.40 123 1.40 172 0.346 0.288 0.673- 220 1.40 124 1.40 173 0.288 0.346 0.328- 221 1.40 125 1.40 174 0.288 0.653 0.674- 126 1.40 222 1.41 175 0.713 0.346 0.673- 127 1.40 223 1.40 176 0.713 0.654 0.329- 128 1.40 224 1.40 177 0.346 0.287 0.329- 221 1.40 129 1.40 178 0.347 0.711 0.672- 222 1.39 130 1.39 179 0.654 0.288 0.673- 131 1.40 223 1.40 180 0.655 0.712 0.329- 224 1.40 132 1.40 181 0.713 0.654 0.673- 133 1.40 217 1.40 182 0.712 0.346 0.328- 134 1.40 218 1.40 183 0.288 0.655 0.328- 219 1.40 135 1.40 184 0.289 0.346 0.673- 220 1.40 136 1.40 185 0.650 0.705 0.544- 137 1.42 225 1.42 212 1.43 186 0.650 0.294 0.457- 138 1.42 226 1.42 211 1.43 187 0.350 0.707 0.457- 227 1.42 139 1.42 210 1.43 188 0.351 0.293 0.544- 140 1.42 228 1.42 209 1.43 189 0.294 0.350 0.457- 229 1.42 141 1.42 216 1.43 190 0.293 0.651 0.544- 230 1.42 142 1.42 215 1.43 191 0.707 0.350 0.544- 143 1.42 231 1.42 214 1.43 192 0.707 0.650 0.457- 232 1.42 144 1.42 213 1.43 193 0.350 0.293 0.457- 145 1.42 229 1.42 204 1.43 194 0.350 0.707 0.544- 230 1.42 146 1.42 203 1.44 195 0.650 0.294 0.544- 147 1.42 231 1.42 202 1.43 196 0.650 0.706 0.457- 148 1.42 232 1.42 201 1.43 197 0.707 0.650 0.544- 225 1.42 149 1.42 208 1.43 198 0.707 0.350 0.457- 150 1.42 226 1.42 207 1.43 199 0.293 0.651 0.457- 151 1.42 227 1.42 206 1.43 200 0.294 0.350 0.544- 152 1.42 228 1.42 205 1.43 201 0.651 0.706 0.413- 233 1.42 153 1.42 196 1.43 202 0.650 0.294 0.588- 234 1.42 154 1.42 195 1.43 203 0.350 0.707 0.588- 155 1.42 235 1.42 194 1.44 204 0.350 0.293 0.413- 236 1.42 156 1.42 193 1.43 205 0.294 0.350 0.588- 237 1.42 157 1.42 200 1.43 206 0.293 0.651 0.413- 238 1.42 158 1.42 199 1.43 207 0.707 0.350 0.413- 239 1.42 159 1.42 198 1.43 208 0.708 0.650 0.588- 240 1.42 160 1.42 197 1.43 209 0.350 0.293 0.588- 237 1.42 161 1.42 188 1.43 210 0.349 0.708 0.413- 162 1.42 238 1.42 187 1.43 211 0.650 0.294 0.413- 239 1.42 163 1.42 186 1.43 212 0.651 0.706 0.588- 240 1.42 164 1.42 185 1.43 213 0.708 0.650 0.413- 233 1.42 165 1.42 192 1.43 214 0.707 0.350 0.588- 234 1.42 166 1.42 191 1.43 215 0.293 0.651 0.588- 167 1.42 235 1.42 190 1.43 216 0.294 0.350 0.413- 236 1.42 168 1.42 189 1.43 217 0.684 0.683 0.654- 181 1.40 169 1.40 240 1.47 218 0.683 0.317 0.347- 170 1.40 182 1.40 239 1.47 219 0.317 0.684 0.347- 183 1.40 171 1.40 238 1.47 220 0.317 0.317 0.654- 172 1.40 184 1.40 237 1.47 221 0.317 0.316 0.347- 177 1.40 173 1.40 236 1.47 222 0.317 0.682 0.654- 178 1.39 174 1.41 235 1.48 223 0.684 0.317 0.654- 179 1.40 175 1.40 234 1.47 224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47 225 0.681 0.680 0.522- 185 1.42 197 1.42 232 1.43 226 0.680 0.320 0.479- 186 1.42 198 1.42 231 1.43 227 0.319 0.681 0.479- 187 1.42 199 1.42 230 1.43 228 0.320 0.320 0.522- 188 1.42 200 1.42 229 1.43 229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43 230 0.319 0.681 0.522- 190 1.42 194 1.42 227 1.43 231 0.681 0.320 0.522- 195 1.42 191 1.42 226 1.43 232 0.681 0.680 0.479- 192 1.42 196 1.42 225 1.43 233 0.682 0.681 0.392- 201 1.42 213 1.42 224 1.47 234 0.682 0.319 0.609- 202 1.42 214 1.42 223 1.47 235 0.318 0.681 0.609- 215 1.42 203 1.42 222 1.48 236 0.319 0.318 0.392- 204 1.42 216 1.42 221 1.47 237 0.319 0.319 0.609- 209 1.42 205 1.42 220 1.47 238 0.319 0.682 0.392- 206 1.42 210 1.42 219 1.47 239 0.681 0.319 0.392- 211 1.42 207 1.42 218 1.47 240 0.682 0.681 0.609- 212 1.42 208 1.42 217 1.47 241 0.348 0.560 0.804- LATTYP: Found a simple tetragonal cell. ALAT = 30.6700000000 C/A-ratio = 1.0687968699 Lattice vectors: A1 = ( 30.6700000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 30.6700000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 32.7800000000) 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 : 30834.4709 direct lattice vectors reciprocal lattice vectors 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406 length of vectors 30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406 position of ions in fractional coordinates (direct lattice) 0.238657280 0.499959130 0.328205520 0.239198160 0.501029960 0.673476640 0.764109980 0.499806810 0.672652660 0.763658660 0.500129290 0.328420130 0.500144920 0.762358040 0.672631770 0.500351320 0.236766210 0.328598580 0.500266720 0.761818130 0.328528460 0.500514660 0.237120340 0.672828420 0.245667690 0.500095980 0.456734110 0.245105370 0.500219910 0.543721370 0.756872840 0.499928060 0.544007530 0.756779890 0.499997480 0.457013760 0.500169850 0.754366290 0.544038820 0.500332170 0.244242880 0.457181700 0.500163030 0.754360290 0.457084830 0.500374380 0.244351630 0.544150380 0.244427150 0.500336790 0.587413710 0.245220500 0.500063640 0.413016660 0.757304880 0.500035720 0.413293660 0.757487300 0.499892950 0.587720390 0.500189500 0.755034200 0.413362900 0.500416070 0.243783700 0.587856340 0.500194040 0.755081320 0.587736450 0.500335150 0.243567520 0.413466520 0.540754870 0.755672650 0.654121150 0.540893450 0.243275840 0.347203980 0.459642600 0.755967490 0.347109890 0.459946550 0.243395670 0.654147060 0.244860700 0.459401510 0.346836200 0.244722980 0.540705440 0.652999080 0.757707470 0.459295670 0.653938660 0.757696310 0.540706010 0.347091850 0.459771770 0.242978530 0.347223460 0.459671810 0.756061130 0.653819260 0.541012090 0.243536000 0.654064960 0.540817900 0.755309330 0.347101050 0.757713690 0.540365620 0.654027510 0.757131960 0.459563000 0.346979520 0.244726900 0.540604890 0.346710100 0.245190890 0.460314960 0.654277260 0.540071320 0.750940620 0.522372640 0.540243150 0.247729220 0.478842140 0.460191680 0.751593710 0.478772680 0.460414830 0.247323480 0.522491790 0.248882950 0.460221200 0.478541220 0.248092990 0.540148280 0.521904950 0.753445790 0.460035020 0.522286880 0.753773800 0.539921600 0.478748060 0.460397890 0.247255080 0.478883970 0.460188400 0.751548150 0.522376070 0.540261240 0.247780440 0.522441160 0.540070040 0.750917570 0.478771240 0.753779170 0.539888080 0.522356010 0.753362610 0.460072330 0.478677480 0.248461500 0.540081960 0.478338340 0.248715990 0.460277430 0.522171010 0.540317850 0.752333040 0.391978810 0.540530220 0.246480900 0.609223930 0.460061670 0.752920930 0.609080630 0.460203340 0.245876630 0.392074630 0.247491220 0.460443080 0.609223010 0.247549710 0.540192650 0.391589220 0.754441740 0.459956700 0.391860810 0.754962910 0.539986810 0.609166750 0.460310950 0.246186510 0.609284480 0.460038960 0.753020930 0.391971300 0.540437500 0.246259440 0.392055130 0.540278270 0.752513080 0.609219210 0.754945680 0.540202250 0.391946830 0.754823050 0.459771510 0.609092080 0.246690780 0.540523970 0.608620570 0.247772120 0.459909240 0.391706070 0.581261680 0.748820710 0.672496730 0.581336280 0.250181860 0.328580730 0.419085380 0.749753880 0.328451830 0.419472810 0.250235490 0.672625520 0.251424760 0.418821070 0.328343820 0.252512160 0.580550900 0.672957300 0.750773230 0.418852800 0.672525730 0.751098120 0.581235190 0.328497280 0.419301560 0.249692630 0.328611310 0.419442800 0.749246080 0.672939890 0.581474550 0.250431780 0.672628080 0.581328390 0.748549550 0.328591330 0.750658650 0.580759750 0.672654400 0.750035880 0.419140970 0.328398900 0.251184400 0.581173430 0.328165330 0.252257930 0.419788140 0.671973750 0.578976600 0.741535300 0.544112120 0.579104030 0.257363280 0.457123090 0.421132200 0.742722800 0.457082130 0.421489630 0.256723540 0.544206370 0.258321750 0.421265010 0.456929740 0.256976910 0.579260670 0.543474520 0.743775720 0.421155110 0.543970790 0.744332910 0.578876390 0.457099550 0.421450410 0.256565090 0.457178880 0.421149800 0.742518320 0.544075940 0.579145610 0.257455590 0.544102600 0.579008370 0.741503330 0.457095150 0.744269510 0.578779510 0.544096170 0.743585350 0.421237550 0.456968400 0.257673340 0.579093420 0.456677580 0.258219180 0.421460850 0.544079820 0.579221770 0.742131050 0.413365850 0.579365320 0.256862850 0.587824830 0.421065990 0.742987090 0.587796580 0.421269170 0.255943090 0.413452880 0.257722640 0.421428110 0.587899990 0.257286700 0.579219420 0.412958840 0.744053580 0.421092530 0.413237050 0.744739520 0.578901080 0.587825160 0.421347160 0.256234300 0.587947820 0.420987220 0.743377620 0.413345200 0.579292560 0.256690620 0.413401870 0.579173900 0.742213100 0.587850970 0.744886640 0.579104510 0.413377690 0.744421340 0.420938090 0.587697430 0.256305980 0.579430150 0.587078080 0.257792280 0.421018600 0.413194600 0.617918910 0.730189800 0.654118000 0.617877890 0.269017220 0.347080440 0.382263860 0.731551210 0.347003950 0.382772400 0.268780750 0.654303660 0.269788680 0.382152920 0.347006220 0.269586700 0.617435570 0.653081770 0.731887050 0.382363820 0.653994140 0.732437890 0.617792170 0.347137870 0.382678900 0.268305750 0.347151710 0.382850100 0.730498400 0.654313060 0.618017080 0.269235200 0.654105610 0.618066350 0.730194610 0.347116110 0.731880510 0.617315450 0.654164330 0.731330640 0.382579640 0.346958790 0.269270220 0.618030280 0.346734700 0.270372650 0.382717790 0.654271380 0.615998800 0.726223650 0.522433020 0.616000720 0.273008010 0.478774950 0.383970090 0.727710340 0.478773450 0.384549130 0.272160920 0.522471120 0.273566760 0.384300850 0.478749000 0.272255670 0.616387510 0.521962180 0.727983450 0.384343100 0.522279920 0.728671750 0.615725400 0.478824870 0.384517300 0.272082130 0.478862190 0.383976330 0.727558280 0.522420610 0.616021790 0.273040420 0.522383040 0.616021910 0.726230430 0.478817990 0.728610610 0.615668670 0.522434580 0.727893730 0.384378990 0.478662420 0.272552430 0.616293020 0.478385800 0.273574890 0.384417470 0.522392030 0.616697410 0.727521820 0.391989760 0.616678910 0.271845660 0.609219060 0.383721950 0.728237210 0.609319180 0.383935290 0.270838810 0.392030560 0.272636120 0.384018120 0.609274980 0.271764020 0.616754820 0.391609020 0.728868200 0.383859980 0.391836790 0.729523590 0.616097750 0.609271270 0.384026220 0.271199310 0.609368010 0.383498600 0.728975920 0.391875220 0.616569180 0.271685520 0.391954070 0.616589250 0.727500810 0.609245330 0.729856540 0.616413660 0.391999600 0.729284350 0.383698920 0.609120620 0.271137480 0.616614230 0.608689850 0.272421740 0.383535250 0.391869730 0.654361290 0.711337740 0.672774490 0.654168940 0.288154760 0.328471040 0.345724420 0.712908890 0.328326460 0.346302730 0.287816850 0.672809630 0.288493810 0.345580190 0.328446540 0.288467350 0.652714920 0.673615990 0.712668050 0.346116560 0.672583790 0.713335990 0.654151210 0.328585440 0.346316830 0.287347660 0.328570160 0.346564000 0.710988630 0.672140380 0.654369850 0.288324900 0.672624550 0.654691190 0.711587960 0.328559130 0.712673340 0.653588140 0.672749680 0.712170570 0.346278550 0.328368240 0.287847460 0.654695750 0.328185960 0.289002310 0.346117970 0.672968370 0.650241560 0.705474420 0.544140870 0.650034230 0.294059710 0.457038110 0.349709840 0.707077410 0.456974680 0.350550260 0.293339760 0.544144480 0.294352460 0.350018070 0.457095700 0.292987540 0.650624220 0.543819900 0.706751860 0.350400740 0.544001630 0.707376780 0.649659340 0.457142640 0.350477470 0.293176080 0.457149290 0.349701670 0.706796780 0.544165380 0.650095430 0.294097190 0.544057190 0.650316560 0.705538170 0.457139310 0.707252710 0.649538560 0.544152340 0.706622650 0.350435150 0.456978170 0.293342900 0.650578890 0.456794540 0.294419510 0.350234530 0.544095850 0.650724850 0.706110260 0.413407110 0.650486830 0.293590470 0.587792810 0.349503310 0.706939610 0.587994800 0.350114830 0.292622340 0.413415440 0.294023910 0.349972130 0.587823340 0.293010260 0.650859360 0.413069300 0.707046780 0.350091220 0.413242820 0.707645540 0.649842050 0.587884620 0.350244940 0.292941750 0.587858510 0.349437600 0.707572040 0.413230870 0.650371230 0.293523120 0.413302040 0.650573550 0.705977830 0.587868710 0.707910010 0.650085830 0.413417610 0.707303260 0.350016580 0.587738730 0.292565580 0.650733250 0.587527770 0.293849390 0.349575450 0.413355890 0.683688390 0.682635290 0.654136850 0.683305900 0.317111920 0.346995300 0.316542610 0.683989690 0.346878260 0.317397020 0.316769180 0.653913920 0.317243780 0.316332810 0.347132150 0.317002320 0.682369770 0.654436290 0.683602780 0.317112280 0.654019400 0.684119290 0.683005390 0.347177670 0.680917850 0.679718200 0.522456040 0.680483120 0.320109730 0.478705280 0.319187170 0.681108810 0.478618870 0.320251590 0.319554580 0.522443000 0.320213040 0.319455260 0.478824460 0.319128430 0.681051800 0.522261900 0.680523930 0.320108550 0.522329180 0.680973730 0.679767450 0.478842880 0.682017960 0.680853210 0.392033020 0.681542440 0.319157680 0.609147030 0.318454260 0.681233070 0.609364230 0.319267700 0.318388950 0.391998040 0.319431960 0.318805260 0.609158820 0.318503700 0.681976460 0.391740580 0.681327030 0.319158480 0.391877240 0.681741590 0.680601610 0.609269760 0.348483310 0.559579460 0.803733760 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 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= 604 number of dos NEDOS = 301 number of ions NIONS = 241 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1127 max aug-charges IRDMAX= 1577 dimension x,y,z NGX = 150 NGY = 150 NGZ = 160 dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 320 support grid NGXF= 300 NGYF= 300 NGZF= 320 ions per type = 240 1 NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.11 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.23 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 50.02 50.02 53.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 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= -0.215E-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 = 12.01 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 961.0000 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 = 0.41E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 127.94 863.41 Fermi-wavevector in a.u.,A,eV,Ry = 0.515194 0.973575 3.611319 0.265424 Thomas-Fermi vector in A = 1.530520 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 123 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 : 30834.47 direct lattice vectors reciprocal lattice vectors 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406 length of vectors 30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406 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) 0.23865728 0.49995913 0.32820552 0.23919816 0.50102996 0.67347664 0.76410998 0.49980681 0.67265266 0.76365866 0.50012929 0.32842013 0.50014492 0.76235804 0.67263177 0.50035132 0.23676621 0.32859858 0.50026672 0.76181813 0.32852846 0.50051466 0.23712034 0.67282842 0.24566769 0.50009598 0.45673411 0.24510537 0.50021991 0.54372137 0.75687284 0.49992806 0.54400753 0.75677989 0.49999748 0.45701376 0.50016985 0.75436629 0.54403882 0.50033217 0.24424288 0.45718170 0.50016303 0.75436029 0.45708483 0.50037438 0.24435163 0.54415038 0.24442715 0.50033679 0.58741371 0.24522050 0.50006364 0.41301666 0.75730488 0.50003572 0.41329366 0.75748730 0.49989295 0.58772039 0.50018950 0.75503420 0.41336290 0.50041607 0.24378370 0.58785634 0.50019404 0.75508132 0.58773645 0.50033515 0.24356752 0.41346652 0.54075487 0.75567265 0.65412115 0.54089345 0.24327584 0.34720398 0.45964260 0.75596749 0.34710989 0.45994655 0.24339567 0.65414706 0.24486070 0.45940151 0.34683620 0.24472298 0.54070544 0.65299908 0.75770747 0.45929567 0.65393866 0.75769631 0.54070601 0.34709185 0.45977177 0.24297853 0.34722346 0.45967181 0.75606113 0.65381926 0.54101209 0.24353600 0.65406496 0.54081790 0.75530933 0.34710105 0.75771369 0.54036562 0.65402751 0.75713196 0.45956300 0.34697952 0.24472690 0.54060489 0.34671010 0.24519089 0.46031496 0.65427726 0.54007132 0.75094062 0.52237264 0.54024315 0.24772922 0.47884214 0.46019168 0.75159371 0.47877268 0.46041483 0.24732348 0.52249179 0.24888295 0.46022120 0.47854122 0.24809299 0.54014828 0.52190495 0.75344579 0.46003502 0.52228688 0.75377380 0.53992160 0.47874806 0.46039789 0.24725508 0.47888397 0.46018840 0.75154815 0.52237607 0.54026124 0.24778044 0.52244116 0.54007004 0.75091757 0.47877124 0.75377917 0.53988808 0.52235601 0.75336261 0.46007233 0.47867748 0.24846150 0.54008196 0.47833834 0.24871599 0.46027743 0.52217101 0.54031785 0.75233304 0.39197881 0.54053022 0.24648090 0.60922393 0.46006167 0.75292093 0.60908063 0.46020334 0.24587663 0.39207463 0.24749122 0.46044308 0.60922301 0.24754971 0.54019265 0.39158922 0.75444174 0.45995670 0.39186081 0.75496291 0.53998681 0.60916675 0.46031095 0.24618651 0.60928448 0.46003896 0.75302093 0.39197130 0.54043750 0.24625944 0.39205513 0.54027827 0.75251308 0.60921921 0.75494568 0.54020225 0.39194683 0.75482305 0.45977151 0.60909208 0.24669078 0.54052397 0.60862057 0.24777212 0.45990924 0.39170607 0.58126168 0.74882071 0.67249673 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0.52245604 0.68048312 0.32010973 0.47870528 0.31918717 0.68110881 0.47861887 0.32025159 0.31955458 0.52244300 0.32021304 0.31945526 0.47882446 0.31912843 0.68105180 0.52226190 0.68052393 0.32010855 0.52232918 0.68097373 0.67976745 0.47884288 0.68201796 0.68085321 0.39203302 0.68154244 0.31915768 0.60914703 0.31845426 0.68123307 0.60936423 0.31926770 0.31838895 0.39199804 0.31943196 0.31880526 0.60915882 0.31850370 0.68197646 0.39174058 0.68132703 0.31915848 0.39187724 0.68174159 0.68060161 0.60926976 0.34848331 0.55957946 0.80373376 position of ions in cartesian coordinates (Angst): 7.31961878 15.33374652 10.75857695 7.33620757 15.36658887 22.07656426 23.43525309 15.32907486 22.04955419 23.42141110 15.33896532 10.76561186 15.33944470 23.38152109 22.04886942 15.34577498 7.26161966 10.77146145 15.34318030 23.36496205 10.76916292 15.35078462 7.27248083 22.05531561 7.53462805 15.33794371 14.97174413 7.51738170 15.34174464 17.82318651 23.21329000 15.33279360 17.83256683 23.21043923 15.33492271 14.98091105 15.34020930 23.13641411 17.83359252 15.34518765 7.49092913 14.98641613 15.34000013 23.13623009 14.98324073 15.34648223 7.49426449 17.83724946 7.49658069 15.34532935 19.25542141 7.52091274 15.33695184 13.53868611 23.22654067 15.33609553 13.54776617 23.23213549 15.33171678 19.26547438 15.34081196 23.15689891 13.55003586 15.34776087 7.47684608 19.26993083 15.34095121 23.15834408 19.26600083 15.34527905 7.47021584 13.55343253 16.58495186 23.17648018 21.44209130 16.58920211 7.46127001 11.38134646 14.09723854 23.18552292 11.37826219 14.10656069 7.46494520 21.44294063 7.50987767 14.08984431 11.36929064 7.50565380 16.58343584 21.40530984 23.23888810 14.08659820 21.43610927 23.23854583 16.58345333 11.37767084 14.10120019 7.45215152 11.38198502 14.09813441 23.18839486 21.43219534 16.59284080 7.46924912 21.44024939 16.58688499 23.16533715 11.37797242 23.23907887 16.57301357 21.43902178 23.22123721 14.09479721 11.37398867 7.50577402 16.58035198 11.36515708 7.52000460 14.11785982 21.44720858 16.56398738 23.03134882 17.12337514 16.56925741 7.59785518 15.69644535 14.11407883 23.05137909 15.69416845 14.12092284 7.58541113 17.12728088 7.63324008 14.11498420 15.68658119 7.60901200 16.56634775 17.10804426 23.10818238 14.10927406 17.12056393 23.11824245 16.55939547 15.69336141 14.12040329 7.58331330 15.69781654 14.11397823 23.04998176 17.12348757 16.56981223 7.59942609 17.12562122 16.56394813 23.03064187 15.69412125 23.11840714 16.55836741 17.12283001 23.10563125 14.11041836 15.69104779 7.62031420 16.56431371 15.67993079 7.62811941 14.11670878 17.11676571 16.57154846 23.07405434 12.84906539 16.57806185 7.55956920 19.97036043 14.11009142 23.09208492 19.96566305 14.11443644 7.54103624 12.85220637 7.59055572 14.12178926 19.97033027 7.59234961 16.56770858 12.83629463 23.13872817 14.10687199 12.84519735 23.15471245 16.56139546 19.96848607 14.11773684 7.55054026 19.97234525 14.10939490 23.09515192 12.84881921 16.57521813 7.55277702 12.85156716 16.57033454 23.07957616 19.97020570 23.15418401 16.56800301 12.84801709 23.15042294 14.10119221 19.96603838 7.56600622 16.57787016 19.95058228 7.59917092 14.10541639 12.84012497 17.82729573 22.96633118 22.04444281 17.82958371 7.67307765 10.77087633 12.85334860 22.99495150 10.76665099 12.86523108 7.67472248 22.04866455 7.71119739 12.84524222 10.76311042 7.74454795 17.80549610 22.05954029 23.02621496 12.84621538 22.04539343 23.03617934 17.82648328 10.76814084 12.85997885 7.65807296 10.77187874 12.86431068 22.97937727 22.05896959 17.83382445 7.68074269 22.04874846 17.82934172 22.95801470 10.77122380 23.02270080 17.81190153 22.04961123 23.00360044 12.85505355 10.76491594 7.70382555 17.82458910 10.75725952 7.73675071 12.87490225 22.02729952 17.75721232 22.74288765 17.83599529 17.76112060 7.89333180 14.98449489 12.91612457 22.77930828 14.98315222 12.92708695 7.87371097 17.83908481 7.92272807 12.92019786 14.97815688 7.88148183 17.76592475 17.81509477 22.81160133 12.91682722 17.83136250 22.82869035 17.75413888 14.98372325 12.92588407 7.86885131 14.98632369 12.91666437 22.77303687 17.83480931 17.76239586 7.89616295 17.83568323 17.75818671 22.74190713 14.98357902 22.82674587 17.75116757 17.83547245 22.80576268 12.91935566 14.97942415 7.90284134 17.76079519 14.96989107 7.91958225 12.92620427 17.83493650 17.76473169 22.76115930 13.55013256 17.76913436 7.87798361 19.26889793 12.91409391 22.78741405 19.26797189 12.92032544 7.84977457 13.55298541 7.90435337 12.92520013 19.27136167 7.89098309 17.76465961 13.53679078 22.82012330 12.91490790 13.54591050 22.84116108 17.75489612 19.26890874 12.92271740 7.85870598 19.27292954 12.91167804 22.79939161 13.54945566 17.76690282 7.87270132 13.55131330 17.76326351 22.76367578 19.26975480 22.84567325 17.76113532 13.55052068 22.83140250 12.91017122 19.26472176 7.86090441 17.77112270 19.24441946 7.90648923 12.91264046 13.54451899 18.95157297 22.39492117 21.44198804 18.95031489 8.25075814 11.37729682 11.72403259 22.43667561 11.37478948 11.73962951 8.24350560 21.44807397 8.27441882 11.72063006 11.37486389 8.26822409 18.93674893 21.40802042 22.44697582 11.72709836 21.43792791 22.46387009 18.94768585 11.37917938 11.73676186 8.22893735 11.37963305 11.74201257 22.40438593 21.44838211 18.95458384 8.25744358 21.44158190 18.95609495 22.39506869 11.37846609 22.44677524 18.93306485 21.44350674 22.42991073 11.73371756 11.37330914 8.25851765 18.95498869 11.36596347 8.29232918 11.73795462 21.44701584 18.89268320 22.27327935 17.12535440 18.89274208 8.37315567 15.69424286 11.77636266 22.31887613 15.69419369 11.79412182 8.34717542 17.12660331 8.39029253 11.78650707 15.69339222 8.35008140 18.90460493 17.10992026 22.32725241 11.78780288 17.12033578 22.34836257 18.88429802 15.69587924 11.79314559 8.34475893 15.69710259 11.77655404 22.31421245 17.12494760 18.89338830 8.37414968 17.12371605 18.89339198 22.27348729 15.69565371 22.34648741 18.88255811 17.12540553 22.32450070 11.78890362 15.69055413 8.35918303 18.90170692 15.68148652 8.39054188 11.79008380 17.12401074 18.91410956 22.31309422 12.84942433 18.91354217 8.33750639 19.97020079 11.76875221 22.33503523 19.97348272 11.77529534 8.30662630 12.85076176 8.36174980 11.77783574 19.97203384 8.33500249 18.91587033 12.83694368 22.35438769 11.77298559 12.84440998 22.37448851 18.89571799 19.97191223 11.77808417 8.31768284 19.97508337 11.76190206 22.35769147 12.84566971 18.91017675 8.33259490 12.84825441 18.91079230 22.31244984 19.97106192 22.38470008 18.90540695 12.84974689 22.36715101 11.76804588 19.96697392 8.31578651 18.91155843 19.95285328 8.35517477 11.76302612 12.84548975 20.06926076 21.81672849 22.05354778 20.06336139 8.83770649 10.76728069 10.60336796 21.86491566 10.76254136 10.62110473 8.82734279 22.05469967 8.84810515 10.59894443 10.76647758 8.84729362 20.01876660 22.08113215 21.85752909 10.61539490 22.04729664 21.87801481 20.06281761 10.77103072 10.62153718 8.81295273 10.77052984 10.62911788 21.80602128 22.03276166 20.06952330 8.84292468 22.04863275 20.07937880 21.82440273 10.77016828 21.85769134 20.04554825 22.05273451 21.84227138 10.62036313 10.76391091 8.82828160 20.07951865 10.75793577 8.86370085 10.61543814 22.05990317 19.94290865 21.63690046 17.83693772 19.93654983 9.01881131 14.98170925 10.72560079 21.68606416 14.97963001 10.75137647 8.99673044 17.83705605 9.02778995 10.73505421 14.98359705 8.98592785 19.95464483 17.82641632 21.67607955 10.74679070 17.83237343 21.69524584 19.92505196 14.98513574 10.74914400 8.99171037 14.98535373 10.72535022 21.67745724 17.83774116 19.93842684 9.01996082 17.83419469 19.94520890 21.63885567 14.98502658 21.69144062 19.92134764 17.83731371 21.67211668 10.74784605 14.97974441 8.99682674 19.95325456 14.97372502 9.02984637 10.74169304 17.83546196 19.95773115 21.65640167 13.55148507 19.95043108 9.00441971 19.26784831 10.71926652 21.68183784 19.27446954 10.73802184 8.97472717 13.55175812 9.01771332 10.73364523 19.26884909 8.98662467 19.96185657 13.54041165 21.68512474 10.73729772 13.54609964 21.70348871 19.93065567 19.27085784 10.74201231 8.98452347 19.27000196 10.71725119 21.70123447 13.54570792 19.94688562 9.00235409 13.54804087 19.95309078 21.65234005 19.27033631 21.71160001 19.93813241 13.55182926 21.69299098 10.73500851 19.26607557 8.97298634 19.95798878 19.25916030 9.01236079 10.72147905 13.54980607 20.96872292 20.93642434 21.44260594 20.95699195 9.72582259 11.37450593 9.70836185 20.97796379 11.37066936 9.73456660 9.71531075 21.43529830 9.72986673 9.70192728 11.37899188 9.72246115 20.92828085 21.45242159 20.96609726 9.72583363 21.43875593 20.98193862 20.94777531 11.38048402 20.88375046 20.84695719 17.12610899 20.87041729 9.81776542 15.69195908 9.78947050 20.88960720 15.68912656 9.82211627 9.80073897 17.12568154 9.82093394 9.79769282 15.69586580 9.78766895 20.88785871 17.11974508 20.87166893 9.81772923 17.12195052 20.88546430 20.84846769 15.69646961 20.91749083 20.88176795 12.85084240 20.90290663 9.78856605 19.96783964 9.76699215 20.89341826 19.97495946 9.79194036 9.76498910 12.84969575 9.79697821 9.77775732 19.96822612 9.76850848 20.91621803 12.84125621 20.89630001 9.78859058 12.84573593 20.90901457 20.87405138 19.97186273 10.68798312 17.16230204 26.34639265 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 559847 maximum and minimum number of plane-waves per node : 559847 559847 maximum number of plane-waves: 559847 maximum index in each direction: IXMAX= 50 IYMAX= 50 IZMAX= 53 IXMIN= -50 IYMIN= -50 IZMIN= -53 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 210 to avoid them WARNING: aliasing errors must be expected set NGY to 210 to avoid them WARNING: aliasing errors must be expected set NGZ to 216 to avoid them