vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.04.27 23:03:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.25 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Ru_pv 28Jan2005 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 Ru_pv 28Jan2005 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= 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 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07 1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06 2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06 2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06 0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07 0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07 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 Ru_pv 28Jan2005 : energy of atom 2 EATOM=-1873.4746 kinetic energy error for atom= 0.0169 (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 0.224 0.313 0.262- 4 1.42 57 1.42 63 1.42 2 0.101 0.319 0.723- 3 1.42 6 1.42 12 1.43 3 0.017 0.318 0.724- 2 1.42 163 1.42 165 1.43 4 0.141 0.313 0.262- 1 1.42 8 1.42 10 1.43 5 0.016 0.354 0.269- 10 1.42 157 1.42 169 1.43 6 0.142 0.278 0.717- 9 1.42 2 1.42 14 1.42 7 0.226 0.360 0.716- 12 1.42 67 1.42 55 1.42 8 0.099 0.272 0.270- 11 1.42 4 1.42 16 1.43 9 0.226 0.278 0.717- 6 1.42 69 1.42 55 1.43 10 0.099 0.353 0.269- 5 1.42 18 1.42 4 1.43 11 0.016 0.272 0.270- 8 1.42 175 1.42 157 1.42 12 0.142 0.360 0.716- 7 1.42 20 1.42 2 1.43 13 0.224 0.392 0.286- 18 1.42 73 1.42 57 1.43 14 0.101 0.239 0.699- 17 1.42 22 1.42 6 1.42 15 0.017 0.397 0.696- 20 1.42 179 1.42 163 1.42 16 0.141 0.233 0.289- 19 1.42 24 1.42 8 1.43 17 0.017 0.238 0.699- 14 1.42 165 1.42 181 1.43 18 0.140 0.392 0.287- 13 1.42 10 1.42 26 1.43 19 0.225 0.233 0.290- 16 1.42 63 1.42 79 1.43 20 0.101 0.398 0.696- 15 1.42 12 1.42 28 1.42 21 0.016 0.427 0.318- 26 1.42 169 1.42 185 1.43 22 0.142 0.204 0.668- 25 1.42 14 1.42 30 1.43 23 0.225 0.434 0.668- 28 1.41 67 1.42 83 1.46 24 0.100 0.199 0.321- 27 1.42 16 1.42 32 1.43 25 0.226 0.204 0.668- 22 1.42 85 1.42 69 1.43 26 0.099 0.427 0.318- 21 1.42 34 1.42 18 1.43 27 0.016 0.199 0.321- 24 1.42 191 1.42 175 1.42 28 0.142 0.433 0.666- 23 1.41 20 1.42 36 1.44 29 0.224 0.455 0.358- 34 1.41 73 1.42 89 1.43 30 0.100 0.176 0.628- 33 1.42 38 1.42 22 1.43 31 0.017 0.459 0.622- 36 1.41 195 1.42 179 1.43 32 0.142 0.172 0.363- 35 1.42 40 1.42 24 1.43 33 0.017 0.176 0.628- 30 1.42 181 1.42 197 1.42 34 0.141 0.455 0.358- 29 1.41 26 1.42 42 1.43 35 0.225 0.172 0.363- 32 1.42 79 1.42 95 1.43 36 0.100 0.460 0.623- 31 1.41 44 1.42 28 1.44 37 0.016 0.478 0.407- 42 1.41 201 1.43 185 1.44 38 0.142 0.155 0.579- 41 1.42 30 1.42 46 1.43 39 0.225 0.485 0.576- 44 1.44 99 1.45 83 1.49 40 0.100 0.153 0.413- 43 1.42 48 1.42 32 1.42 41 0.225 0.155 0.579- 38 1.42 85 1.42 101 1.42 42 0.099 0.477 0.407- 37 1.41 34 1.43 50 1.43 43 0.017 0.153 0.413- 40 1.42 207 1.42 191 1.43 44 0.141 0.480 0.574- 36 1.42 52 1.43 39 1.44 45 0.225 0.487 0.462- 50 1.43 89 1.45 99 1.46 46 0.100 0.144 0.524- 49 1.42 48 1.42 38 1.43 47 0.017 0.488 0.518- 52 1.41 195 1.43 201 1.43 48 0.142 0.143 0.468- 51 1.42 46 1.42 40 1.42 49 0.017 0.144 0.524- 46 1.42 207 1.42 197 1.43 50 0.141 0.488 0.461- 45 1.43 42 1.43 52 1.44 51 0.225 0.143 0.468- 48 1.42 95 1.42 101 1.42 52 0.100 0.489 0.518- 47 1.41 44 1.43 50 1.44 53 0.475 0.313 0.263- 56 1.42 109 1.42 115 1.42 54 0.351 0.319 0.722- 55 1.42 58 1.42 64 1.43 55 0.267 0.319 0.722- 54 1.42 7 1.42 9 1.43 56 0.391 0.313 0.262- 53 1.42 60 1.42 62 1.42 57 0.266 0.354 0.268- 62 1.42 1 1.42 13 1.43 58 0.392 0.278 0.716- 61 1.42 54 1.42 66 1.42 59 0.476 0.361 0.717- 119 1.42 64 1.42 107 1.43 60 0.350 0.272 0.270- 63 1.42 56 1.42 68 1.43 61 0.476 0.278 0.716- 58 1.42 121 1.42 107 1.42 62 0.349 0.354 0.267- 57 1.42 70 1.42 56 1.42 63 0.266 0.272 0.269- 60 1.42 19 1.42 1 1.42 64 0.392 0.361 0.717- 59 1.42 72 1.42 54 1.43 65 0.474 0.393 0.285- 125 1.42 70 1.43 109 1.43 66 0.351 0.239 0.698- 69 1.42 58 1.42 74 1.42 67 0.266 0.399 0.698- 23 1.42 7 1.42 72 1.43 68 0.391 0.233 0.290- 71 1.42 76 1.42 60 1.43 69 0.267 0.239 0.698- 66 1.42 9 1.42 25 1.43 70 0.391 0.393 0.285- 78 1.42 62 1.42 65 1.43 71 0.475 0.234 0.290- 68 1.42 115 1.42 131 1.43 72 0.350 0.400 0.699- 80 1.42 64 1.42 67 1.43 73 0.265 0.427 0.317- 13 1.42 78 1.42 29 1.42 74 0.392 0.205 0.668- 77 1.42 66 1.42 82 1.42 75 0.476 0.436 0.673- 80 1.42 119 1.43 135 1.47 76 0.350 0.199 0.322- 79 1.42 68 1.42 84 1.43 77 0.475 0.205 0.668- 74 1.42 137 1.42 121 1.43 78 0.349 0.428 0.315- 86 1.42 73 1.42 70 1.42 79 0.266 0.199 0.321- 76 1.42 35 1.42 19 1.43 80 0.392 0.436 0.672- 72 1.42 75 1.42 88 1.46 81 0.474 0.459 0.353- 86 1.42 125 1.43 141 1.46 82 0.350 0.176 0.627- 85 1.42 90 1.42 74 1.42 83 0.265 0.468 0.632- 23 1.46 88 1.47 39 1.49 84 0.391 0.172 0.363- 87 1.42 92 1.42 76 1.43 85 0.267 0.176 0.627- 82 1.42 25 1.42 41 1.42 86 0.390 0.457 0.354- 78 1.42 81 1.42 94 1.45 87 0.475 0.172 0.364- 84 1.42 131 1.42 147 1.43 88 0.352 0.467 0.632- 96 1.44 80 1.46 83 1.47 89 0.265 0.477 0.406- 29 1.43 94 1.43 45 1.45 90 0.392 0.155 0.578- 93 1.42 82 1.42 98 1.43 91 0.475 0.476 0.574- 96 1.40 151 1.44 135 1.45 92 0.350 0.153 0.413- 95 1.42 84 1.42 100 1.42 93 0.475 0.155 0.578- 90 1.42 137 1.42 153 1.42 94 0.350 0.475 0.406- 89 1.43 102 1.44 86 1.45 95 0.267 0.153 0.413- 92 1.42 51 1.42 35 1.43 96 0.393 0.475 0.575- 91 1.40 104 1.44 88 1.44 97 0.474 0.481 0.462- 102 1.40 151 1.43 141 1.44 98 0.350 0.144 0.524- 101 1.42 100 1.42 90 1.43 99 0.267 0.487 0.519- 104 1.42 39 1.45 45 1.46 100 0.392 0.143 0.468- 103 1.42 98 1.42 92 1.42 101 0.267 0.144 0.524- 98 1.42 41 1.42 51 1.42 102 0.391 0.479 0.463- 97 1.40 104 1.43 94 1.44 103 0.475 0.143 0.468- 100 1.42 147 1.42 153 1.43 104 0.350 0.482 0.519- 99 1.42 102 1.43 96 1.44 105 0.725 0.313 0.264- 108 1.42 161 1.42 167 1.42 106 0.600 0.319 0.723- 107 1.42 116 1.43 110 1.43 107 0.517 0.319 0.723- 106 1.42 61 1.42 59 1.43 108 0.641 0.313 0.264- 105 1.42 112 1.42 114 1.43 109 0.516 0.354 0.268- 114 1.42 53 1.42 65 1.43 110 0.642 0.278 0.717- 113 1.42 118 1.42 106 1.43 111 0.726 0.359 0.717- 171 1.42 116 1.42 159 1.42 112 0.600 0.272 0.271- 115 1.42 108 1.42 120 1.43 113 0.725 0.277 0.718- 110 1.42 159 1.42 173 1.42 114 0.600 0.354 0.269- 109 1.42 108 1.43 122 1.43 115 0.516 0.272 0.270- 112 1.42 53 1.42 71 1.42 116 0.642 0.360 0.717- 111 1.42 106 1.43 124 1.43 117 0.725 0.393 0.287- 177 1.42 122 1.42 161 1.43 118 0.600 0.239 0.698- 121 1.42 110 1.42 126 1.43 119 0.517 0.400 0.700- 59 1.42 124 1.42 75 1.43 120 0.641 0.233 0.290- 123 1.42 128 1.42 112 1.43 121 0.517 0.239 0.698- 118 1.42 61 1.42 77 1.43 122 0.641 0.393 0.287- 130 1.42 117 1.42 114 1.43 123 0.725 0.233 0.290- 120 1.42 167 1.42 183 1.42 124 0.601 0.399 0.699- 119 1.42 132 1.43 116 1.43 125 0.516 0.429 0.314- 65 1.42 130 1.42 81 1.43 126 0.642 0.204 0.668- 129 1.42 134 1.42 118 1.43 127 0.726 0.432 0.668- 132 1.40 171 1.42 187 1.44 128 0.600 0.199 0.322- 131 1.42 120 1.42 136 1.42 129 0.725 0.204 0.668- 126 1.42 189 1.42 173 1.43 130 0.599 0.429 0.315- 125 1.42 122 1.42 138 1.42 131 0.516 0.199 0.322- 128 1.42 87 1.42 71 1.43 132 0.643 0.434 0.669- 127 1.40 124 1.43 140 1.47 133 0.724 0.459 0.354- 138 1.43 177 1.44 193 1.45 134 0.600 0.176 0.627- 137 1.42 142 1.42 126 1.42 135 0.516 0.466 0.630- 91 1.45 75 1.47 140 1.47 136 0.641 0.172 0.364- 139 1.42 144 1.42 128 1.42 137 0.517 0.176 0.627- 134 1.42 77 1.42 93 1.42 138 0.640 0.459 0.354- 130 1.42 133 1.43 146 1.46 139 0.725 0.172 0.364- 136 1.42 183 1.42 199 1.43 140 0.603 0.467 0.631- 148 1.46 135 1.47 132 1.47 141 0.513 0.479 0.404- 97 1.44 81 1.46 146 1.46 142 0.642 0.155 0.579- 145 1.42 134 1.42 150 1.43 143 0.726 0.479 0.575- 148 1.44 187 1.44 203 1.46 144 0.600 0.153 0.413- 147 1.42 136 1.42 152 1.43 145 0.725 0.155 0.579- 142 1.42 189 1.42 205 1.42 146 0.599 0.481 0.404- 154 1.45 138 1.46 141 1.46 147 0.517 0.153 0.413- 144 1.42 103 1.42 87 1.43 148 0.642 0.480 0.575- 143 1.44 156 1.44 140 1.46 149 0.724 0.490 0.461- 154 1.42 193 1.46 203 1.47 150 0.600 0.144 0.524- 153 1.42 152 1.42 142 1.43 151 0.515 0.485 0.518- 97 1.43 91 1.44 156 1.45 152 0.642 0.143 0.468- 155 1.42 150 1.42 144 1.43 153 0.517 0.144 0.524- 150 1.42 93 1.42 103 1.43 154 0.640 0.485 0.461- 149 1.42 156 1.43 146 1.45 155 0.725 0.143 0.468- 152 1.42 199 1.42 205 1.43 156 0.600 0.487 0.518- 154 1.43 148 1.44 151 1.45 157 0.974 0.313 0.263- 160 1.42 5 1.42 11 1.42 158 0.851 0.318 0.725- 159 1.42 162 1.42 168 1.43 159 0.767 0.318 0.724- 158 1.42 113 1.42 111 1.42 160 0.891 0.313 0.264- 157 1.42 164 1.42 166 1.43 161 0.766 0.354 0.270- 166 1.42 105 1.42 117 1.43 162 0.892 0.277 0.718- 165 1.42 158 1.42 170 1.42 163 0.976 0.359 0.717- 168 1.42 15 1.42 3 1.42 164 0.850 0.272 0.271- 167 1.42 160 1.42 172 1.43 165 0.976 0.277 0.718- 17 1.42 162 1.42 3 1.43 166 0.849 0.354 0.270- 161 1.42 174 1.42 160 1.43 167 0.766 0.272 0.271- 164 1.42 123 1.42 105 1.42 168 0.892 0.359 0.717- 176 1.42 163 1.42 158 1.43 169 0.974 0.393 0.288- 174 1.42 21 1.42 5 1.43 170 0.850 0.238 0.700- 173 1.42 162 1.42 178 1.43 171 0.768 0.397 0.698- 127 1.42 111 1.42 176 1.42 172 0.891 0.233 0.290- 175 1.42 180 1.42 164 1.43 173 0.767 0.239 0.699- 170 1.42 113 1.42 129 1.43 174 0.891 0.393 0.289- 169 1.42 166 1.42 182 1.43 175 0.975 0.233 0.290- 172 1.42 11 1.42 27 1.42 176 0.851 0.397 0.697- 168 1.42 171 1.42 184 1.43 177 0.766 0.428 0.316- 117 1.42 182 1.42 133 1.44 178 0.892 0.204 0.669- 181 1.42 186 1.43 170 1.43 179 0.976 0.431 0.665- 184 1.41 15 1.42 31 1.43 180 0.850 0.199 0.322- 183 1.42 172 1.42 188 1.42 181 0.975 0.204 0.669- 178 1.42 33 1.42 17 1.43 182 0.850 0.428 0.318- 177 1.42 174 1.43 190 1.43 183 0.766 0.199 0.322- 180 1.42 139 1.42 123 1.42 184 0.893 0.431 0.665- 179 1.41 192 1.42 176 1.43 185 0.974 0.457 0.358- 190 1.41 21 1.43 37 1.44 186 0.850 0.176 0.628- 189 1.42 194 1.42 178 1.43 187 0.768 0.460 0.626- 192 1.43 127 1.44 143 1.44 188 0.891 0.172 0.363- 191 1.42 196 1.42 180 1.42 189 0.767 0.176 0.628- 186 1.42 129 1.42 145 1.42 190 0.891 0.458 0.357- 185 1.41 182 1.43 198 1.45 191 0.975 0.172 0.363- 188 1.42 27 1.42 43 1.43 192 0.852 0.459 0.624- 184 1.42 200 1.43 187 1.43 193 0.765 0.481 0.404- 133 1.45 198 1.45 149 1.46 194 0.892 0.155 0.579- 197 1.42 186 1.42 202 1.43 195 0.976 0.478 0.572- 200 1.41 31 1.42 47 1.43 196 0.850 0.153 0.413- 199 1.42 188 1.42 204 1.42 197 0.975 0.155 0.579- 194 1.42 33 1.42 49 1.43 198 0.850 0.483 0.404- 190 1.45 193 1.45 206 1.46 199 0.767 0.153 0.413- 196 1.42 155 1.42 139 1.43 200 0.893 0.477 0.573- 195 1.41 192 1.43 208 1.43 201 0.976 0.490 0.461- 37 1.43 206 1.43 47 1.43 202 0.850 0.144 0.524- 205 1.42 204 1.42 194 1.43 203 0.767 0.489 0.518- 208 1.43 143 1.46 149 1.47 204 0.892 0.143 0.468- 207 1.42 202 1.42 196 1.42 205 0.767 0.144 0.524- 202 1.42 145 1.42 155 1.43 206 0.892 0.493 0.460- 201 1.43 208 1.46 198 1.46 207 0.975 0.143 0.468- 204 1.42 43 1.42 49 1.42 208 0.851 0.489 0.519- 203 1.43 200 1.43 206 1.46 209 0.447 0.647 0.430- 210 2.28 211 2.44 224 2.46 216 2.47 218 2.59 223 2.61 210 0.570 0.660 0.467- 209 2.28 211 2.30 221 2.48 225 2.74 220 2.88 211 0.499 0.607 0.518- 210 2.30 209 2.44 213 2.49 214 2.52 220 2.53 218 2.75 212 0.279 0.583 0.679- 227 1.99 219 2.13 213 0.529 0.639 0.620- 229 2.30 214 2.42 211 2.49 231 2.62 220 2.84 214 0.395 0.644 0.583- 213 2.42 227 2.42 217 2.50 211 2.52 218 2.55 219 2.58 215 0.219 0.611 0.427- 222 2.24 216 2.44 218 2.51 224 2.71 216 0.310 0.673 0.421- 217 2.36 215 2.44 209 2.47 218 2.65 224 2.65 217 0.286 0.681 0.526- 222 2.32 216 2.36 214 2.50 218 2.65 219 2.67 218 0.341 0.603 0.490- 215 2.51 214 2.55 219 2.58 209 2.59 224 2.61 216 2.65 217 2.65 211 2.75 219 0.259 0.607 0.589- 212 2.13 222 2.37 214 2.58 218 2.58 227 2.66 217 2.67 220 0.642 0.595 0.546- 229 2.36 221 2.43 211 2.53 228 2.58 230 2.66 213 2.84 210 2.88 221 0.700 0.624 0.453- 228 2.24 220 2.43 232 2.47 210 2.48 225 2.48 226 2.60 222 0.174 0.638 0.515- 215 2.24 217 2.32 219 2.37 223 0.483 0.580 0.360- 224 2.18 225 2.20 209 2.61 224 0.360 0.597 0.373- 223 2.18 209 2.46 218 2.61 216 2.65 215 2.71 225 0.604 0.605 0.372- 223 2.20 226 2.25 221 2.48 210 2.74 226 0.725 0.577 0.355- 225 2.25 232 2.39 221 2.60 227 0.387 0.579 0.646- 212 1.99 231 2.13 214 2.42 219 2.66 228 0.790 0.608 0.524- 221 2.24 232 2.54 220 2.58 230 2.68 229 0.630 0.594 0.653- 230 2.07 213 2.30 220 2.36 231 2.43 230 0.745 0.577 0.634- 229 2.07 220 2.66 228 2.68 231 0.502 0.565 0.681- 227 2.13 229 2.43 213 2.62 232 0.833 0.606 0.414- 226 2.39 221 2.47 228 2.54 LATTYP: Found a simple orthorhombic cell. ALAT = 17.0000000000 B/A-ratio = 1.2941176471 C/A-ratio = 1.7647058824 Lattice vectors: A1 = ( -17.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 22.0000000000) A3 = ( 0.0000000000, 30.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . 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 : 11220.0000 direct lattice vectors reciprocal lattice vectors 17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545 length of vectors 17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545 position of ions in fractional coordinates (direct lattice) 0.224368920 0.312602530 0.262009180 0.100802120 0.318563250 0.723309820 0.017396430 0.318286430 0.723911510 0.140785660 0.312556500 0.262305230 0.015677090 0.353599760 0.269443910 0.142313830 0.277687810 0.717229160 0.225594920 0.360091850 0.715537330 0.099478050 0.271686680 0.269635810 0.225832360 0.278079990 0.716540860 0.099037960 0.353485350 0.268696980 0.015985940 0.271733100 0.270005190 0.142183720 0.359552600 0.715786670 0.223771250 0.392387210 0.286477060 0.100727190 0.238695110 0.698983720 0.017255050 0.397485020 0.696163070 0.141233030 0.233115300 0.289495900 0.017159110 0.238476820 0.699369520 0.140375740 0.392333830 0.287221250 0.224749190 0.233212550 0.289506990 0.100641300 0.397932000 0.695986180 0.015683650 0.427400220 0.318290970 0.142119720 0.204098000 0.668292580 0.224684080 0.434439230 0.668409600 0.099854410 0.199102730 0.321322950 0.225555300 0.204290270 0.667992280 0.099043550 0.426941510 0.318054250 0.016326130 0.199041970 0.321375090 0.141729820 0.432833810 0.665830080 0.223672240 0.455194980 0.357500030 0.100440310 0.175695460 0.627557940 0.017073830 0.459012420 0.622292410 0.141502900 0.171768760 0.363406740 0.016880900 0.175646830 0.627677390 0.140732170 0.455401570 0.358183300 0.224964450 0.171847250 0.363408390 0.100121960 0.460277950 0.623138320 0.016470530 0.477906980 0.406567220 0.141820170 0.155406440 0.578611740 0.225198080 0.484633350 0.576293710 0.100060360 0.152780360 0.413382910 0.225288790 0.155385410 0.578535250 0.099465290 0.476744490 0.406833180 0.016595940 0.152731140 0.413424160 0.141065310 0.480297900 0.573834200 0.224897150 0.487156380 0.461760840 0.100197420 0.144385840 0.524374350 0.016689880 0.488343700 0.517663640 0.141622230 0.143468860 0.468154050 0.016759110 0.144403230 0.524426430 0.140884490 0.488426210 0.461265970 0.225126080 0.143453880 0.468110720 0.099660770 0.488698490 0.518480680 0.474725430 0.313011830 0.262740140 0.350662940 0.319427620 0.722153950 0.267262640 0.319188320 0.722183800 0.391092680 0.312848790 0.262234120 0.265718460 0.353633860 0.267528210 0.392013090 0.278443220 0.715960090 0.475722220 0.360621360 0.717175820 0.349712020 0.271971100 0.269650450 0.475508590 0.278379330 0.716134950 0.349303140 0.353849710 0.267364200 0.266149220 0.271788550 0.269419480 0.391969390 0.360681620 0.716693400 0.474427220 0.393396750 0.285347320 0.350606290 0.239443120 0.697656860 0.266474490 0.399395540 0.697656630 0.391342950 0.233430880 0.289879550 0.267195000 0.239226880 0.697967320 0.390577850 0.393082590 0.285044660 0.474807790 0.233512840 0.290093280 0.350398120 0.399903640 0.699336560 0.265058880 0.427063270 0.316527040 0.391995880 0.204564430 0.667579420 0.475759420 0.435965000 0.672934800 0.349914070 0.199354580 0.321522470 0.475348340 0.204556300 0.667582860 0.348599520 0.427753410 0.314861320 0.266384470 0.199259220 0.321407420 0.392133170 0.435809770 0.672390040 0.473722670 0.458544390 0.353150800 0.350405730 0.175908630 0.627174090 0.265311080 0.467909870 0.632236130 0.391481450 0.171885260 0.363497790 0.266910540 0.175834000 0.627290790 0.390076350 0.456913350 0.354262030 0.474930830 0.171857430 0.363529490 0.352008400 0.467000200 0.631746070 0.265381880 0.476619220 0.405671090 0.391806260 0.155369020 0.578468750 0.474715570 0.475532510 0.574432210 0.350032040 0.152785540 0.413370750 0.475271380 0.155365890 0.578470160 0.349523340 0.475499820 0.406161540 0.266566060 0.152816410 0.413373140 0.392590890 0.474792160 0.575177180 0.473889960 0.480657780 0.462139910 0.350176350 0.144254620 0.524281790 0.267396200 0.486901010 0.519191670 0.391614530 0.143338970 0.468101130 0.266737450 0.144306090 0.524324600 0.391429640 0.479025430 0.462715020 0.475135830 0.143294450 0.468113300 0.350432040 0.481515410 0.519382720 0.724699860 0.312980610 0.263954650 0.600370030 0.318990670 0.723155420 0.516999270 0.319306410 0.722804910 0.641183230 0.313048750 0.263662950 0.516172780 0.354066310 0.268195190 0.641773390 0.277875720 0.717250630 0.725730610 0.359186690 0.717301800 0.599755750 0.272199350 0.270634520 0.725376970 0.277416830 0.717990810 0.599696320 0.354146710 0.268990380 0.516260330 0.272163250 0.270366150 0.642231300 0.359903310 0.716769320 0.724855060 0.393235360 0.287483050 0.600290910 0.239131800 0.698244240 0.517492360 0.399690220 0.700306410 0.641276420 0.233465570 0.290301510 0.516845400 0.239400870 0.697797330 0.641069170 0.393328310 0.286960760 0.724684350 0.233365540 0.290287600 0.601140080 0.399188840 0.698737130 0.515729950 0.428706830 0.314014660 0.641816760 0.204252300 0.668127290 0.725761210 0.431971260 0.667948560 0.599854850 0.199325990 0.321756230 0.725250000 0.204025940 0.668422140 0.599237820 0.428804070 0.315157850 0.516350840 0.199380770 0.321717850 0.643258550 0.434150830 0.669336370 0.724146610 0.459340240 0.353673070 0.600321870 0.175860560 0.627302070 0.516248070 0.465661620 0.630287190 0.641450670 0.171739330 0.363549280 0.516802390 0.175915290 0.627195160 0.640251480 0.458961540 0.353854150 0.724906010 0.171672070 0.363539080 0.602613950 0.467077510 0.631156550 0.513454120 0.479395350 0.404465110 0.641786800 0.155363800 0.578579150 0.726202010 0.479010810 0.574999640 0.600032270 0.152633210 0.413418650 0.725278260 0.155384840 0.578638620 0.599439440 0.481467520 0.403682040 0.516566450 0.152677270 0.413389480 0.641668340 0.480376470 0.574671740 0.723673390 0.490356320 0.460672830 0.600206710 0.144212560 0.524359460 0.515196450 0.484731710 0.518420020 0.641659260 0.143274450 0.468175440 0.516756250 0.144192050 0.524327090 0.640390290 0.485353640 0.461077400 0.725183060 0.143318790 0.468212940 0.600188680 0.486508330 0.518033680 0.974338010 0.312674170 0.263499530 0.850582160 0.318150080 0.724577200 0.767132710 0.318228530 0.724499080 0.890932970 0.312797350 0.263941590 0.766159850 0.353905090 0.269884310 0.892081390 0.277188920 0.718466610 0.975902730 0.359091680 0.716547150 0.849547380 0.271946570 0.270699490 0.975743180 0.277252400 0.718265990 0.849488050 0.353859460 0.270244480 0.766121310 0.272042170 0.270825220 0.892346420 0.359040110 0.716959210 0.974278390 0.392559680 0.288475920 0.850432600 0.238404340 0.699556120 0.767502950 0.397481220 0.697696930 0.891177040 0.233199470 0.290028240 0.766850480 0.238531720 0.699321070 0.890976590 0.392788570 0.288763490 0.974616940 0.233132620 0.289822920 0.851175940 0.397431510 0.697150090 0.766314380 0.428481340 0.315859430 0.891963970 0.203822880 0.668785740 0.975875890 0.431439150 0.664600450 0.849799720 0.199097140 0.321582700 0.975449270 0.203837280 0.668741320 0.849730750 0.428369180 0.317686880 0.766299730 0.199155140 0.321661160 0.892982390 0.431417610 0.665409010 0.974405730 0.457143820 0.357592670 0.850357540 0.175649060 0.627690580 0.767872130 0.459846650 0.625711310 0.891470590 0.171633840 0.363476170 0.766781340 0.175687870 0.627600250 0.891443810 0.458336250 0.356506260 0.974948190 0.171667580 0.363434520 0.851849550 0.459002770 0.623666160 0.764851140 0.480915450 0.403684790 0.891804630 0.155402800 0.578714620 0.975572810 0.477848840 0.572447920 0.850056290 0.152640610 0.413447790 0.975303780 0.155407210 0.578701090 0.850274050 0.482577400 0.403762090 0.766591060 0.152607460 0.413440930 0.892713030 0.477347360 0.572865690 0.975704920 0.489676000 0.460901200 0.850228880 0.144365010 0.524446690 0.766983650 0.489135890 0.518393620 0.891667050 0.143409560 0.468239590 0.766785050 0.144306920 0.524433460 0.891711660 0.492523990 0.460344490 0.975166990 0.143461340 0.468212020 0.851127770 0.489345740 0.518531760 0.447470920 0.646874990 0.430373520 0.570467110 0.660285210 0.467370060 0.498961360 0.606911440 0.518415680 0.278664270 0.583176960 0.678958420 0.528698860 0.638806100 0.620460500 0.395473680 0.644142150 0.582608900 0.218988890 0.610511010 0.427217800 0.310091170 0.673054870 0.421101920 0.286367420 0.681428840 0.526262630 0.341438400 0.603036420 0.490038740 0.259373490 0.606561230 0.588538040 0.641950920 0.595380280 0.546169460 0.700031110 0.623938760 0.453002770 0.174171930 0.638317110 0.515122530 0.483457740 0.580079860 0.359866470 0.359875080 0.597383050 0.372550110 0.604241810 0.604557550 0.371960900 0.725399890 0.577158690 0.355282290 0.387468640 0.578577680 0.646468590 0.789590420 0.607589110 0.524334930 0.630232560 0.594200080 0.653069560 0.745358740 0.576977810 0.633610120 0.501972490 0.565090020 0.680913880 0.832553650 0.606101860 0.413673130 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000 Length of vectors 0.058823529 0.033333333 0.045454545 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 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= 701 number of dos NEDOS = 301 number of ions NIONS = 232 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786 dimension x,y,z NGX = 84 NGY = 150 NGZ = 108 dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216 support grid NGXF= 168 NGYF= 300 NGZF= 216 ions per type = 208 24 NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.72 48.92 35.88*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= -0.660E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01101.07 Ionic Valenz ZVAL = 4.00 14.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.25 virtual crystal weights VCA = 1.00 1.00 NELECT = 1168.0000 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 = 0.36E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 48.36 326.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.770120 1.455315 8.069400 0.593084 Thomas-Fermi vector in A = 1.871255 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 117 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 : 11220.00 direct lattice vectors reciprocal lattice vectors 17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545 length of vectors 17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545 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) 0.22436892 0.31260253 0.26200918 0.10080212 0.31856325 0.72330982 0.01739643 0.31828643 0.72391151 0.14078566 0.31255650 0.26230523 0.01567709 0.35359976 0.26944391 0.14231383 0.27768781 0.71722916 0.22559492 0.36009185 0.71553733 0.09947805 0.27168668 0.26963581 0.22583236 0.27807999 0.71654086 0.09903796 0.35348535 0.26869698 0.01598594 0.27173310 0.27000519 0.14218372 0.35955260 0.71578667 0.22377125 0.39238721 0.28647706 0.10072719 0.23869511 0.69898372 0.01725505 0.39748502 0.69616307 0.14123303 0.23311530 0.28949590 0.01715911 0.23847682 0.69936952 0.14037574 0.39233383 0.28722125 0.22474919 0.23321255 0.28950699 0.10064130 0.39793200 0.69598618 0.01568365 0.42740022 0.31829097 0.14211972 0.20409800 0.66829258 0.22468408 0.43443923 0.66840960 0.09985441 0.19910273 0.32132295 0.22555530 0.20429027 0.66799228 0.09904355 0.42694151 0.31805425 0.01632613 0.19904197 0.32137509 0.14172982 0.43283381 0.66583008 0.22367224 0.45519498 0.35750003 0.10044031 0.17569546 0.62755794 0.01707383 0.45901242 0.62229241 0.14150290 0.17176876 0.36340674 0.01688090 0.17564683 0.62767739 0.14073217 0.45540157 0.35818330 0.22496445 0.17184725 0.36340839 0.10012196 0.46027795 0.62313832 0.01647053 0.47790698 0.40656722 0.14182017 0.15540644 0.57861174 0.22519808 0.48463335 0.57629371 0.10006036 0.15278036 0.41338291 0.22528879 0.15538541 0.57853525 0.09946529 0.47674449 0.40683318 0.01659594 0.15273114 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7.00240134 2.41603524 6.12294000 14.70243676 3.81962936 13.03317690 14.70501120 1.69752497 5.97308190 7.06910490 3.83444010 6.12870810 14.69583016 1.68374035 12.80824530 6.99719350 0.27754421 5.97125910 7.07025198 2.40940694 12.98501430 14.64826176 3.80242808 13.65584940 7.86500066 1.70748527 5.27086380 13.80627468 0.29025511 13.77037260 13.69043302 2.40554930 5.15306280 7.99494828 0.28697530 5.26940490 13.80890258 2.39244689 13.66204710 7.88003260 3.82439565 5.15541750 7.99498458 1.70207332 13.80833850 13.70904304 0.27999901 14.33720940 8.94447884 2.41094289 4.66219320 12.72945828 3.82836736 14.53900050 12.67846162 1.70102612 4.58341080 9.09442402 3.82990943 4.66156230 12.72777550 1.69090993 14.30233470 8.95032996 0.28213098 4.58193420 9.09533152 2.39811027 14.40893700 12.62435240 3.82325155 14.61469140 10.15873848 1.70335614 4.33157520 11.53623570 0.28372796 14.65031100 11.38860008 2.40757791 4.30406580 10.29938910 0.28490487 4.33209690 11.53738146 2.39503633 14.65278630 10.14785134 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10.61578380 5.94537856 13.02406227 8.16126510 5.95815484 15.16988914 10.77120330 15.77310262 16.56273263 11.77679040 6.34647024 14.45735420 7.15213020 15.39023464 13.04755015 11.92443660 15.34933246 15.15000968 6.99598410 6.38062128 13.03645816 7.15595160 15.38506354 15.14660203 11.78365710 6.35279678 16.56848798 6.99397860 6.37610424 14.46999098 11.92294530 15.33730198 13.02734446 12.85444020 6.94890746 15.16338749 6.11468640 14.71328628 16.58989013 12.94317450 14.62120990 14.44659524 5.97291420 7.07481940 16.58263759 6.11511840 14.71230904 14.44542275 12.85107540 6.98911136 13.02709541 5.97465420 7.07654552 15.18070063 12.94252830 14.63899822 16.56489741 13.71431460 7.86703874 14.45607818 5.26947180 13.80919276 13.05382621 13.79539950 13.76564882 15.15500003 5.14901520 7.99647574 13.03528278 5.27063610 13.80720550 15.15454477 13.75008750 7.84313772 16.57411923 5.15002740 7.99555944 14.48144235 13.77008310 13.72065552 13.00246938 14.42746350 8.88106538 15.16067871 4.66208400 12.73172164 16.58473777 14.33546520 12.59385424 14.45095693 4.57921830 9.09585138 16.58016426 4.66221630 12.73142398 14.45465885 14.47732200 8.88276598 13.03204802 4.57822380 9.09570046 15.17612151 14.32042080 12.60304518 16.58698364 14.69028000 10.13982640 14.45389096 4.33095030 11.53782718 13.03872205 14.67407670 11.40465964 15.15833985 4.30228680 10.30127098 13.03534585 4.32920760 11.53753612 15.15909822 14.77571970 10.12757878 16.57783883 4.30384020 10.30066444 14.46917209 14.68037220 11.40769872 7.60700564 19.40624970 9.46821744 9.69794087 19.80855630 10.28214132 8.48234312 18.20734320 11.40514496 4.73729259 17.49530880 14.93708524 8.98788062 19.16418300 13.65013100 6.72305256 19.32426450 12.81739580 3.72281113 18.31533030 9.39879160 5.27154989 20.19164610 9.26424224 4.86824614 20.44286520 11.57777786 5.80445280 18.09109260 10.78085228 4.40934933 18.19683690 12.94783688 10.91316564 17.86140840 12.01572812 11.90052887 18.71816280 9.96606094 2.96092281 19.14951330 11.33269566 8.21878158 17.40239580 7.91706234 6.11787636 17.92149150 8.19610242 10.27211077 18.13672650 8.18313980 12.33179813 17.31476070 7.81621038 6.58696688 17.35733040 14.22230898 13.42303714 18.22767330 11.53536846 10.71395352 17.82600240 14.36753032 12.67109858 17.30933430 13.93942264 8.53353233 16.95270060 14.98010536 14.15341205 18.18305580 9.10080886 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817 maximum and minimum number of plane-waves per node : 203817 203817 maximum number of plane-waves: 203817 maximum index in each direction: IXMAX= 27 IYMAX= 48 IZMAX= 35 IXMIN= -27 IYMIN= -48 IZMIN= -35 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 112 to avoid them WARNING: aliasing errors must be expected set NGY to 196 to avoid them WARNING: aliasing errors must be expected set NGZ to 144 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 3414544. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 29352. kBytes fftplans : 373760. kBytes grid : 668304. kBytes one-center: 3608. kBytes wavefun : 2309520. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 55 NGY = 97 NGZ = 71 (NGX =168 NGY =300 NGZ =216) gives a total of 378785 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1168.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1716 Maximum index for augmentation-charges 5449 (set IRDMAX)