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 2024.04.22 23:27:41 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 200 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 NPAR = 3 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 0.226 0.322 0.262- 4 1.42 57 1.42 63 1.42 2 0.101 0.327 0.723- 3 1.42 6 1.42 12 1.42 3 0.017 0.327 0.723- 2 1.42 163 1.42 165 1.42 4 0.142 0.322 0.262- 1 1.42 8 1.42 10 1.42 5 0.017 0.363 0.268- 10 1.42 157 1.42 169 1.42 6 0.142 0.286 0.717- 9 1.42 14 1.42 2 1.42 7 0.226 0.368 0.715- 12 1.42 67 1.42 55 1.42 8 0.101 0.281 0.270- 11 1.42 4 1.42 16 1.42 9 0.226 0.286 0.717- 6 1.42 55 1.42 69 1.42 10 0.101 0.363 0.268- 5 1.42 18 1.42 4 1.42 11 0.017 0.281 0.270- 8 1.42 157 1.42 175 1.42 12 0.142 0.368 0.715- 7 1.42 20 1.42 2 1.42 13 0.226 0.402 0.287- 18 1.42 73 1.42 57 1.42 14 0.101 0.247 0.698- 17 1.42 6 1.42 22 1.42 15 0.017 0.406 0.695- 20 1.42 179 1.42 163 1.42 16 0.142 0.242 0.290- 19 1.42 24 1.42 8 1.42 17 0.017 0.247 0.698- 14 1.42 165 1.42 181 1.42 18 0.142 0.402 0.287- 13 1.42 10 1.42 26 1.42 19 0.226 0.242 0.290- 16 1.42 63 1.42 79 1.42 20 0.101 0.406 0.695- 15 1.42 12 1.42 28 1.42 21 0.017 0.436 0.317- 26 1.42 169 1.42 185 1.42 22 0.142 0.212 0.668- 25 1.42 30 1.42 14 1.42 23 0.226 0.440 0.664- 28 1.42 83 1.42 67 1.42 24 0.101 0.208 0.321- 27 1.42 16 1.42 32 1.42 25 0.226 0.212 0.668- 22 1.42 85 1.42 69 1.42 26 0.101 0.436 0.317- 21 1.42 34 1.42 18 1.42 27 0.017 0.208 0.321- 24 1.42 191 1.42 175 1.42 28 0.142 0.440 0.664- 23 1.42 36 1.42 20 1.42 29 0.225 0.465 0.358- 34 1.42 89 1.42 73 1.42 30 0.101 0.184 0.627- 33 1.42 38 1.42 22 1.42 31 0.017 0.468 0.622- 36 1.42 195 1.42 179 1.42 32 0.142 0.181 0.363- 35 1.42 40 1.42 24 1.42 33 0.017 0.184 0.627- 30 1.42 197 1.42 181 1.42 34 0.142 0.465 0.358- 29 1.42 26 1.42 42 1.42 35 0.226 0.181 0.363- 32 1.42 79 1.42 95 1.42 36 0.101 0.468 0.622- 31 1.42 28 1.42 44 1.42 37 0.017 0.485 0.407- 42 1.42 185 1.42 201 1.42 38 0.142 0.164 0.578- 41 1.42 30 1.42 46 1.42 39 0.226 0.487 0.572- 44 1.42 83 1.42 99 1.43 40 0.101 0.162 0.413- 43 1.42 48 1.42 32 1.42 41 0.226 0.164 0.578- 38 1.42 85 1.42 101 1.42 42 0.100 0.485 0.407- 37 1.42 34 1.42 50 1.42 43 0.017 0.162 0.413- 40 1.42 207 1.42 191 1.42 44 0.142 0.487 0.572- 39 1.42 36 1.42 52 1.42 45 0.226 0.496 0.461- 50 1.42 89 1.43 99 1.43 46 0.101 0.153 0.524- 49 1.42 48 1.42 38 1.42 47 0.017 0.497 0.517- 52 1.42 195 1.42 201 1.42 48 0.142 0.152 0.468- 51 1.42 46 1.42 40 1.42 49 0.017 0.153 0.524- 46 1.42 207 1.42 197 1.42 50 0.142 0.496 0.461- 45 1.42 42 1.42 52 1.43 51 0.226 0.152 0.468- 48 1.42 95 1.42 101 1.42 52 0.100 0.497 0.517- 47 1.42 44 1.42 50 1.43 53 0.476 0.322 0.262- 56 1.42 115 1.42 109 1.42 54 0.351 0.327 0.723- 55 1.42 64 1.42 58 1.42 55 0.267 0.327 0.723- 54 1.42 9 1.42 7 1.42 56 0.392 0.322 0.262- 53 1.42 60 1.42 62 1.42 57 0.267 0.363 0.268- 62 1.42 1 1.42 13 1.42 58 0.392 0.286 0.717- 61 1.42 66 1.42 54 1.42 59 0.476 0.368 0.716- 64 1.42 119 1.42 107 1.42 60 0.351 0.281 0.270- 63 1.42 56 1.42 68 1.42 61 0.476 0.286 0.717- 58 1.42 107 1.42 121 1.42 62 0.351 0.363 0.268- 57 1.42 56 1.42 70 1.42 63 0.267 0.281 0.270- 60 1.42 1 1.42 19 1.42 64 0.392 0.368 0.716- 59 1.42 54 1.42 72 1.42 65 0.476 0.402 0.287- 70 1.42 125 1.42 109 1.42 66 0.351 0.247 0.698- 69 1.42 58 1.42 74 1.42 67 0.267 0.406 0.695- 72 1.42 7 1.42 23 1.42 68 0.392 0.242 0.290- 71 1.42 76 1.42 60 1.42 69 0.267 0.247 0.698- 66 1.42 9 1.42 25 1.42 70 0.392 0.402 0.287- 65 1.42 78 1.42 62 1.42 71 0.476 0.242 0.290- 68 1.42 115 1.42 131 1.42 72 0.351 0.406 0.696- 67 1.42 80 1.42 64 1.42 73 0.267 0.436 0.317- 78 1.42 13 1.42 29 1.42 74 0.392 0.212 0.668- 77 1.42 82 1.42 66 1.42 75 0.476 0.440 0.664- 80 1.42 119 1.42 135 1.43 76 0.351 0.208 0.321- 79 1.42 68 1.42 84 1.42 77 0.476 0.212 0.668- 74 1.42 137 1.42 121 1.42 78 0.351 0.436 0.317- 73 1.42 86 1.42 70 1.42 79 0.267 0.208 0.321- 76 1.42 19 1.42 35 1.42 80 0.392 0.440 0.664- 75 1.42 72 1.42 88 1.43 81 0.476 0.465 0.357- 86 1.42 125 1.42 141 1.43 82 0.351 0.184 0.627- 85 1.42 90 1.42 74 1.42 83 0.267 0.468 0.622- 39 1.42 23 1.42 88 1.42 84 0.392 0.181 0.363- 87 1.42 92 1.42 76 1.42 85 0.267 0.184 0.627- 82 1.42 25 1.42 41 1.42 86 0.392 0.465 0.357- 81 1.42 78 1.42 94 1.43 87 0.476 0.181 0.363- 84 1.42 131 1.42 147 1.42 88 0.351 0.469 0.622- 83 1.42 96 1.43 80 1.43 89 0.267 0.485 0.407- 94 1.42 29 1.42 45 1.43 90 0.392 0.164 0.578- 93 1.42 82 1.42 98 1.42 91 0.476 0.487 0.572- 96 1.42 135 1.43 151 1.43 92 0.351 0.162 0.413- 95 1.42 84 1.42 100 1.42 93 0.476 0.164 0.578- 90 1.42 137 1.42 153 1.42 94 0.350 0.485 0.406- 89 1.42 102 1.43 86 1.43 95 0.267 0.162 0.413- 92 1.42 51 1.42 35 1.42 96 0.392 0.487 0.572- 91 1.42 104 1.42 88 1.43 97 0.476 0.496 0.461- 102 1.42 141 1.43 151 1.43 98 0.351 0.153 0.524- 101 1.42 100 1.42 90 1.42 99 0.267 0.498 0.517- 104 1.42 39 1.43 45 1.43 100 0.392 0.152 0.468- 103 1.42 98 1.42 92 1.42 101 0.267 0.153 0.524- 98 1.42 41 1.42 51 1.42 102 0.392 0.496 0.461- 97 1.42 94 1.43 104 1.43 103 0.476 0.152 0.468- 100 1.42 147 1.42 153 1.42 104 0.351 0.497 0.517- 99 1.42 96 1.42 102 1.43 105 0.726 0.322 0.262- 108 1.42 161 1.42 167 1.42 106 0.601 0.327 0.723- 107 1.42 110 1.42 116 1.42 107 0.517 0.327 0.723- 106 1.42 61 1.42 59 1.42 108 0.642 0.322 0.262- 105 1.42 112 1.42 114 1.42 109 0.517 0.363 0.268- 114 1.42 53 1.42 65 1.42 110 0.642 0.286 0.717- 113 1.42 106 1.42 118 1.42 111 0.726 0.368 0.716- 116 1.42 159 1.42 171 1.42 112 0.601 0.281 0.270- 115 1.42 108 1.42 120 1.42 113 0.726 0.286 0.717- 110 1.42 173 1.42 159 1.42 114 0.601 0.363 0.268- 109 1.42 108 1.42 122 1.42 115 0.517 0.281 0.270- 112 1.42 53 1.42 71 1.42 116 0.642 0.368 0.716- 111 1.42 124 1.42 106 1.42 117 0.726 0.402 0.287- 122 1.42 177 1.42 161 1.42 118 0.601 0.247 0.699- 121 1.42 110 1.42 126 1.42 119 0.517 0.406 0.696- 124 1.42 75 1.42 59 1.42 120 0.642 0.242 0.290- 123 1.42 128 1.42 112 1.42 121 0.517 0.247 0.699- 118 1.42 61 1.42 77 1.42 122 0.642 0.402 0.287- 117 1.42 130 1.42 114 1.42 123 0.726 0.242 0.290- 120 1.42 167 1.42 183 1.42 124 0.601 0.406 0.696- 119 1.42 116 1.42 132 1.42 125 0.517 0.437 0.317- 130 1.42 81 1.42 65 1.42 126 0.642 0.212 0.668- 129 1.42 134 1.42 118 1.42 127 0.726 0.440 0.664- 132 1.42 171 1.42 187 1.42 128 0.601 0.208 0.321- 131 1.42 120 1.42 136 1.42 129 0.726 0.212 0.668- 126 1.42 189 1.42 173 1.42 130 0.601 0.437 0.317- 125 1.42 138 1.42 122 1.42 131 0.517 0.208 0.321- 128 1.42 71 1.42 87 1.42 132 0.642 0.440 0.664- 127 1.42 140 1.42 124 1.42 133 0.726 0.465 0.358- 138 1.42 177 1.42 193 1.42 134 0.601 0.184 0.627- 137 1.42 142 1.42 126 1.42 135 0.517 0.468 0.622- 140 1.42 75 1.43 91 1.43 136 0.642 0.181 0.363- 139 1.42 144 1.42 128 1.42 137 0.517 0.184 0.627- 134 1.42 93 1.42 77 1.42 138 0.642 0.465 0.357- 133 1.42 130 1.42 146 1.43 139 0.726 0.181 0.363- 136 1.42 183 1.42 199 1.42 140 0.601 0.468 0.622- 135 1.42 132 1.42 148 1.42 141 0.517 0.486 0.406- 146 1.42 97 1.43 81 1.43 142 0.642 0.164 0.578- 145 1.42 134 1.42 150 1.42 143 0.726 0.487 0.572- 148 1.42 187 1.42 203 1.42 144 0.601 0.162 0.413- 147 1.42 136 1.42 152 1.42 145 0.726 0.164 0.578- 142 1.42 189 1.42 205 1.42 146 0.601 0.486 0.406- 141 1.42 138 1.43 154 1.43 147 0.517 0.162 0.413- 144 1.42 103 1.42 87 1.42 148 0.642 0.487 0.572- 143 1.42 140 1.42 156 1.43 149 0.726 0.496 0.461- 154 1.42 193 1.42 203 1.42 150 0.601 0.153 0.524- 153 1.42 152 1.42 142 1.42 151 0.517 0.497 0.517- 156 1.42 91 1.43 97 1.43 152 0.642 0.152 0.468- 155 1.42 150 1.42 144 1.42 153 0.517 0.153 0.524- 150 1.42 103 1.42 93 1.42 154 0.642 0.497 0.461- 149 1.42 156 1.43 146 1.43 155 0.726 0.152 0.468- 152 1.42 199 1.42 205 1.42 156 0.601 0.497 0.517- 151 1.42 148 1.43 154 1.43 157 0.976 0.322 0.262- 160 1.42 5 1.42 11 1.42 158 0.851 0.327 0.723- 159 1.42 162 1.42 168 1.42 159 0.767 0.327 0.723- 158 1.42 111 1.42 113 1.42 160 0.892 0.322 0.262- 157 1.42 164 1.42 166 1.42 161 0.767 0.363 0.268- 166 1.42 105 1.42 117 1.42 162 0.892 0.286 0.717- 165 1.42 158 1.42 170 1.42 163 0.976 0.368 0.716- 168 1.42 3 1.42 15 1.42 164 0.851 0.281 0.270- 167 1.42 160 1.42 172 1.42 165 0.976 0.286 0.717- 162 1.42 17 1.42 3 1.42 166 0.851 0.363 0.268- 161 1.42 174 1.42 160 1.42 167 0.767 0.281 0.270- 164 1.42 105 1.42 123 1.42 168 0.892 0.368 0.716- 163 1.42 176 1.42 158 1.42 169 0.976 0.402 0.287- 174 1.42 21 1.42 5 1.42 170 0.851 0.247 0.698- 173 1.42 162 1.42 178 1.42 171 0.767 0.406 0.696- 176 1.42 127 1.42 111 1.42 172 0.892 0.242 0.290- 175 1.42 180 1.42 164 1.42 173 0.767 0.247 0.699- 170 1.42 113 1.42 129 1.42 174 0.892 0.402 0.287- 169 1.42 166 1.42 182 1.42 175 0.976 0.242 0.290- 172 1.42 11 1.42 27 1.42 176 0.851 0.406 0.696- 171 1.42 168 1.42 184 1.42 177 0.767 0.436 0.317- 182 1.42 117 1.42 133 1.42 178 0.892 0.212 0.668- 181 1.42 186 1.42 170 1.42 179 0.976 0.440 0.664- 184 1.42 15 1.42 31 1.42 180 0.851 0.208 0.321- 183 1.42 172 1.42 188 1.42 181 0.976 0.212 0.668- 178 1.42 17 1.42 33 1.42 182 0.851 0.436 0.317- 177 1.42 190 1.42 174 1.42 183 0.767 0.208 0.321- 180 1.42 123 1.42 139 1.42 184 0.892 0.440 0.664- 179 1.42 176 1.42 192 1.42 185 0.976 0.465 0.358- 190 1.42 21 1.42 37 1.42 186 0.851 0.184 0.627- 189 1.42 194 1.42 178 1.42 187 0.767 0.468 0.622- 192 1.42 143 1.42 127 1.42 188 0.892 0.181 0.363- 191 1.42 196 1.42 180 1.42 189 0.767 0.184 0.627- 186 1.42 145 1.42 129 1.42 190 0.892 0.465 0.358- 185 1.42 182 1.42 198 1.42 191 0.976 0.181 0.363- 188 1.42 27 1.42 43 1.42 192 0.851 0.468 0.622- 187 1.42 184 1.42 200 1.42 193 0.767 0.485 0.407- 198 1.42 149 1.42 133 1.42 194 0.892 0.164 0.578- 197 1.42 186 1.42 202 1.42 195 0.976 0.487 0.572- 200 1.42 31 1.42 47 1.42 196 0.851 0.162 0.413- 199 1.42 188 1.42 204 1.42 197 0.976 0.164 0.578- 194 1.42 33 1.42 49 1.42 198 0.851 0.485 0.407- 193 1.42 206 1.42 190 1.42 199 0.767 0.162 0.413- 196 1.42 155 1.42 139 1.42 200 0.892 0.487 0.572- 195 1.42 192 1.42 208 1.42 201 0.976 0.496 0.461- 206 1.42 37 1.42 47 1.42 202 0.851 0.153 0.524- 205 1.42 204 1.42 194 1.42 203 0.767 0.497 0.517- 208 1.42 149 1.42 143 1.42 204 0.892 0.152 0.468- 207 1.42 202 1.42 196 1.42 205 0.767 0.153 0.524- 202 1.42 155 1.42 145 1.42 206 0.892 0.496 0.461- 201 1.42 198 1.42 208 1.42 207 0.976 0.152 0.468- 204 1.42 43 1.42 49 1.42 208 0.851 0.497 0.517- 203 1.42 200 1.42 206 1.42 209 0.455 0.799 0.409- 216 2.17 210 2.45 214 2.50 215 2.55 213 2.68 211 2.96 210 0.576 0.842 0.415- 209 2.45 211 2.53 213 2.59 216 2.73 211 0.482 0.876 0.491- 213 2.27 214 2.41 210 2.53 217 2.59 212 2.61 216 2.69 209 2.96 212 0.447 0.836 0.593- 214 2.27 213 2.38 211 2.61 213 0.530 0.807 0.516- 211 2.27 212 2.38 214 2.52 210 2.59 209 2.68 214 0.384 0.818 0.506- 212 2.27 217 2.30 211 2.41 209 2.50 213 2.52 215 2.78 215 0.311 0.821 0.392- 217 2.36 216 2.45 209 2.55 214 2.78 216 0.429 0.866 0.377- 209 2.17 217 2.43 215 2.45 211 2.69 210 2.73 217 0.336 0.881 0.458- 214 2.30 215 2.36 216 2.43 211 2.59 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) 0.225671640 0.321749470 0.262300290 0.100695810 0.327002590 0.722832080 0.017162050 0.326987580 0.722894610 0.142116730 0.321740270 0.262285880 0.017082580 0.362756030 0.268028500 0.142152260 0.286000080 0.717006080 0.225669690 0.367920070 0.715431510 0.100668570 0.280876140 0.269597250 0.225693530 0.286013000 0.716978110 0.100634060 0.362747090 0.268035490 0.017116920 0.280879340 0.269606380 0.142121750 0.367886350 0.715467540 0.225598410 0.401668100 0.286618360 0.100700450 0.247098020 0.698427660 0.017115040 0.406352700 0.695439580 0.142141360 0.242344180 0.289612280 0.017157830 0.247085160 0.698457700 0.142053120 0.401659970 0.286618610 0.225682570 0.242349070 0.289621480 0.100655510 0.406375190 0.695399400 0.017042070 0.436324330 0.317032100 0.142156090 0.212451310 0.667941790 0.225615340 0.440499820 0.663657930 0.100688790 0.208334990 0.321395170 0.225687820 0.212448390 0.667941140 0.100567560 0.436289370 0.317091810 0.017138080 0.208334950 0.321400720 0.142087390 0.440374510 0.663552120 0.225486250 0.464661040 0.357849880 0.100699930 0.184082170 0.627149750 0.017065570 0.467742540 0.621586270 0.142145380 0.180879090 0.363351380 0.017153760 0.184084250 0.627161140 0.141976400 0.464649740 0.357881840 0.225681900 0.180878390 0.363352240 0.100591970 0.467791180 0.621581350 0.017014900 0.485063360 0.406706880 0.142161940 0.163741630 0.578254610 0.225558790 0.487332740 0.572104880 0.100683600 0.161705360 0.413132740 0.225695910 0.163734770 0.578255680 0.100495920 0.485086870 0.406707350 0.017152270 0.161708360 0.413138350 0.142065500 0.487081590 0.571883740 0.225506710 0.496408700 0.460867150 0.100694170 0.152820740 0.524028500 0.017042990 0.496624270 0.517186790 0.142156410 0.152122090 0.467816270 0.017165830 0.152827130 0.524038950 0.141895000 0.496297510 0.460891250 0.225690780 0.152112880 0.467819160 0.100499410 0.496759230 0.517215440 0.475684450 0.321794130 0.262428540 0.350659690 0.326992330 0.722839750 0.267131170 0.327016700 0.722767860 0.392135650 0.321771420 0.262374980 0.267120210 0.362756500 0.268061720 0.392121620 0.285978770 0.717079640 0.475632680 0.367807520 0.715710700 0.350691150 0.280897040 0.269657920 0.475670950 0.285940310 0.717159740 0.350667820 0.362773650 0.268076250 0.267145260 0.280882200 0.269624920 0.392098930 0.367876580 0.715587280 0.475634410 0.401775210 0.286568670 0.350676910 0.247087100 0.698435560 0.267081730 0.406450900 0.695443390 0.392152870 0.242364080 0.289665110 0.267139800 0.247102570 0.698408260 0.392085340 0.401736250 0.286556250 0.475684150 0.242374960 0.289688640 0.350669030 0.406428280 0.695528630 0.267011560 0.436316580 0.317064650 0.392150560 0.212430570 0.667969680 0.475611260 0.440218610 0.663837830 0.350694170 0.208341970 0.321416530 0.475680120 0.212415530 0.667995510 0.350583530 0.436398050 0.316934480 0.267147970 0.208336960 0.321406750 0.392167980 0.440475390 0.663951270 0.475502870 0.465052700 0.357316010 0.350693390 0.184069000 0.627160280 0.266986470 0.468197160 0.621914100 0.392154120 0.180878660 0.363366540 0.267148280 0.184074700 0.627157790 0.392031660 0.464950900 0.357401810 0.475682510 0.180883460 0.363375400 0.350760320 0.468570520 0.622440430 0.266854050 0.485191860 0.406591460 0.392173280 0.163728880 0.578266780 0.475743020 0.486835720 0.571930370 0.350683730 0.161698540 0.413140690 0.475696300 0.163728290 0.578274350 0.350478330 0.485497620 0.406268670 0.267154840 0.161700180 0.413136720 0.392038280 0.487016420 0.571895610 0.475613000 0.496101220 0.460685430 0.350695310 0.152803200 0.524039540 0.267032560 0.497699370 0.517417260 0.392165100 0.152113570 0.467827140 0.267170900 0.152804170 0.524038240 0.391895830 0.496154790 0.460727020 0.475693400 0.152112130 0.467835880 0.350698820 0.496741730 0.517199270 0.725649530 0.321786320 0.262449190 0.600664640 0.326933920 0.723037940 0.517118410 0.326931160 0.723041150 0.642111280 0.321808370 0.262488400 0.517116040 0.362811070 0.268165030 0.642136800 0.285943750 0.717185630 0.725687840 0.367825520 0.715685410 0.600672130 0.280927890 0.269757700 0.725696460 0.285947180 0.717171270 0.600653690 0.362815860 0.268222100 0.517135420 0.280923760 0.269740900 0.642139960 0.367819200 0.715690950 0.725619040 0.401746320 0.286662680 0.600683000 0.247046230 0.698530280 0.517119700 0.406262010 0.695574450 0.642134360 0.242379340 0.289705560 0.517133910 0.247046200 0.698525270 0.642089650 0.401781590 0.286700020 0.725666890 0.242371980 0.289692340 0.600704530 0.406286860 0.695546490 0.517053180 0.436528320 0.316855110 0.642150960 0.212421150 0.668003810 0.725705890 0.440254970 0.663626180 0.600688730 0.208352280 0.321447620 0.725690440 0.212428180 0.668000040 0.600664220 0.436549800 0.316957960 0.517146250 0.208353190 0.321446470 0.642212910 0.440241440 0.663681630 0.725630700 0.464954390 0.357618690 0.600697850 0.184064390 0.627186130 0.517188290 0.467663930 0.621837960 0.642144750 0.180879770 0.363378910 0.517150520 0.184060460 0.627186310 0.642156390 0.465109590 0.357448790 0.725679330 0.180881260 0.363374230 0.600801300 0.467670610 0.621682250 0.516941000 0.485740880 0.406091990 0.642168710 0.163735210 0.578281770 0.725667010 0.486878780 0.571816730 0.600687360 0.161703910 0.413155440 0.725700120 0.163744540 0.578276560 0.600725160 0.485941390 0.406124010 0.517157300 0.161703120 0.413154390 0.642194750 0.486879610 0.571874920 0.725716050 0.496245840 0.460840110 0.600701190 0.152810380 0.524053600 0.517120430 0.496653860 0.517094730 0.642164480 0.152122990 0.467836680 0.517171450 0.152805050 0.524054260 0.642095020 0.496590170 0.460754750 0.725696830 0.152121840 0.467837500 0.600711400 0.496874600 0.517234190 0.975640280 0.321749700 0.262298010 0.850701880 0.326962690 0.722984410 0.767155190 0.326958060 0.723007630 0.892094240 0.321765180 0.262337610 0.767089560 0.362795600 0.268154490 0.892162870 0.285967280 0.717136860 0.975681840 0.367851920 0.715587720 0.850651960 0.280895130 0.269665000 0.975707040 0.285974220 0.717102570 0.850626030 0.362774520 0.268089510 0.767111500 0.280913550 0.269709400 0.892146780 0.367845050 0.715637600 0.975601200 0.401688580 0.286559900 0.850700160 0.247069530 0.698497290 0.767153940 0.406315240 0.695538260 0.892129690 0.242356480 0.289642240 0.767147750 0.247067910 0.698511940 0.892063460 0.401712780 0.286579900 0.975663220 0.242351770 0.289622890 0.850691900 0.406324160 0.695515490 0.767088740 0.436427430 0.317018420 0.892164910 0.212439340 0.667981740 0.975633120 0.440296540 0.663566390 0.850680700 0.208340840 0.321417850 0.975693680 0.212443940 0.667975650 0.850627540 0.436386640 0.317008270 0.767130160 0.208343400 0.321432280 0.892114100 0.440276690 0.663585660 0.975589440 0.464723870 0.357787030 0.850698410 0.184083090 0.627170780 0.767130420 0.467676150 0.621580170 0.892141810 0.180877430 0.363361230 0.767154410 0.184076650 0.627182650 0.892089000 0.464766460 0.357759440 0.975672530 0.180881740 0.363356120 0.850634200 0.467685200 0.621592560 0.767129380 0.485279240 0.406598490 0.892168430 0.163754150 0.578266140 0.975559060 0.486907240 0.571827240 0.850686860 0.161707270 0.413141970 0.975696430 0.163752950 0.578259580 0.850618430 0.485130280 0.406659950 0.767151100 0.161703050 0.413153490 0.892071450 0.486866710 0.571805480 0.975550050 0.495959220 0.460943360 0.850696880 0.152829990 0.524043040 0.767104850 0.496611180 0.517120550 0.892160330 0.152135060 0.467828040 0.767170650 0.152825670 0.524050120 0.892083200 0.495945050 0.460924750 0.975692050 0.152132750 0.467823210 0.850585950 0.496538850 0.517147170 0.454547840 0.798992790 0.409347240 0.576410960 0.842131910 0.414773550 0.481974500 0.875540180 0.491369230 0.446673910 0.836159030 0.593383020 0.529780420 0.807056090 0.515980380 0.383550640 0.818455140 0.505523340 0.311146250 0.820689040 0.392117130 0.429384460 0.865874330 0.376934530 0.336140660 0.881295750 0.457796640 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. 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= 588 number of dos NEDOS = 301 number of ions NIONS = 217 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 9 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 = 200; 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 = 958.0000 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 = 0.43E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 51.71 348.92 Fermi-wavevector in a.u.,A,eV,Ry = 0.720885 1.362274 7.070601 0.519675 Thomas-Fermi vector in A = 1.810451 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 109 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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) 0.22567164 0.32174947 0.26230029 0.10069581 0.32700259 0.72283208 0.01716205 0.32698758 0.72289461 0.14211673 0.32174027 0.26228588 0.01708258 0.36275603 0.26802850 0.14215226 0.28600008 0.71700608 0.22566969 0.36792007 0.71543151 0.10066857 0.28087614 0.26959725 0.22569353 0.28601300 0.71697811 0.10063406 0.36274709 0.26803549 0.01711692 0.28087934 0.26960638 0.14212175 0.36788635 0.71546754 0.22559841 0.40166810 0.28661836 0.10070045 0.24709802 0.69842766 0.01711504 0.40635270 0.69543958 0.14214136 0.24234418 0.28961228 0.01715783 0.24708516 0.69845770 0.14205312 0.40165997 0.28661861 0.22568257 0.24234907 0.28962148 0.10065551 0.40637519 0.69539940 0.01704207 0.43632433 0.31703210 0.14215609 0.21245131 0.66794179 0.22561534 0.44049982 0.66365793 0.10068879 0.20833499 0.32139517 0.22568782 0.21244839 0.66794114 0.10056756 0.43628937 0.31709181 0.01713808 0.20833495 0.32140072 0.14208739 0.44037451 0.66355212 0.22548625 0.46466104 0.35784988 0.10069993 0.18408217 0.62714975 0.01706557 0.46774254 0.62158627 0.14214538 0.18087909 0.36335138 0.01715376 0.18408425 0.62716114 0.14197640 0.46464974 0.35788184 0.22568190 0.18087839 0.36335224 0.10059197 0.46779118 0.62158135 0.01701490 0.48506336 0.40670688 0.14216194 0.16374163 0.57825461 0.22555879 0.48733274 0.57210488 0.10068360 0.16170536 0.41313274 0.22569591 0.16373477 0.57825568 0.10049592 0.48508687 0.40670735 0.01715227 0.16170836 0.41313835 0.14206550 0.48708159 0.57188374 0.22550671 0.49640870 0.46086715 0.10069417 0.15282074 0.52402850 0.01704299 0.49662427 0.51718679 0.14215641 0.15212209 0.46781627 0.01716583 0.15282713 0.52403895 0.14189500 0.49629751 0.46089125 0.22569078 0.15211288 0.46781916 0.10049941 0.49675923 0.51721544 0.47568445 0.32179413 0.26242854 0.35065969 0.32699233 0.72283975 0.26713117 0.32701670 0.72276786 0.39213565 0.32177142 0.26237498 0.26712021 0.36275650 0.26806172 0.39212162 0.28597877 0.71707964 0.47563268 0.36780752 0.71571070 0.35069115 0.28089704 0.26965792 0.47567095 0.28594031 0.71715974 0.35066782 0.36277365 0.26807625 0.26714526 0.28088220 0.26962492 0.39209893 0.36787658 0.71558728 0.47563441 0.40177521 0.28656867 0.35067691 0.24708710 0.69843556 0.26708173 0.40645090 0.69544339 0.39215287 0.24236408 0.28966511 0.26713980 0.24710257 0.69840826 0.39208534 0.40173625 0.28655625 0.47568415 0.24237496 0.28968864 0.35066903 0.40642828 0.69552863 0.26701156 0.43631658 0.31706465 0.39215056 0.21243057 0.66796968 0.47561126 0.44021861 0.66383783 0.35069417 0.20834197 0.32141653 0.47568012 0.21241553 0.66799551 0.35058353 0.43639805 0.31693448 0.26714797 0.20833696 0.32140675 0.39216798 0.44047539 0.66395127 0.47550287 0.46505270 0.35731601 0.35069339 0.18406900 0.62716028 0.26698647 0.46819716 0.62191410 0.39215412 0.18087866 0.36336654 0.26714828 0.18407470 0.62715779 0.39203166 0.46495090 0.35740181 0.47568251 0.18088346 0.36337540 0.35076032 0.46857052 0.62244043 0.26685405 0.48519186 0.40659146 0.39217328 0.16372888 0.57826678 0.47574302 0.48683572 0.57193037 0.35068373 0.16169854 0.41314069 0.47569630 0.16372829 0.57827435 0.35047833 0.48549762 0.40626867 0.26715484 0.16170018 0.41313672 0.39203828 0.48701642 0.57189561 0.47561300 0.49610122 0.46068543 0.35069531 0.15280320 0.52403954 0.26703256 0.49769937 0.51741726 0.39216510 0.15211357 0.46782714 0.26717090 0.15280417 0.52403824 0.39189583 0.49615479 0.46072702 0.47569340 0.15211213 0.46783588 0.35069882 0.49674173 0.51719927 0.72564953 0.32178632 0.26244919 0.60066464 0.32693392 0.72303794 0.51711841 0.32693116 0.72304115 0.64211128 0.32180837 0.26248840 0.51711604 0.36281107 0.26816503 0.64213680 0.28594375 0.71718563 0.72568784 0.36782552 0.71568541 0.60067213 0.28092789 0.26975770 0.72569646 0.28594718 0.71717127 0.60065369 0.36281586 0.26822210 0.51713542 0.28092376 0.26974090 0.64213996 0.36781920 0.71569095 0.72561904 0.40174632 0.28666268 0.60068300 0.24704623 0.69853028 0.51711970 0.40626201 0.69557445 0.64213436 0.24237934 0.28970556 0.51713391 0.24704620 0.69852527 0.64208965 0.40178159 0.28670002 0.72566689 0.24237198 0.28969234 0.60070453 0.40628686 0.69554649 0.51705318 0.43652832 0.31685511 0.64215096 0.21242115 0.66800381 0.72570589 0.44025497 0.66362618 0.60068873 0.20835228 0.32144762 0.72569044 0.21242818 0.66800004 0.60066422 0.43654980 0.31695796 0.51714625 0.20835319 0.32144647 0.64221291 0.44024144 0.66368163 0.72563070 0.46495439 0.35761869 0.60069785 0.18406439 0.62718613 0.51718829 0.46766393 0.62183796 0.64214475 0.18087977 0.36337891 0.51715052 0.18406046 0.62718631 0.64215639 0.46510959 0.35744879 0.72567933 0.18088126 0.36337423 0.60080130 0.46767061 0.62168225 0.51694100 0.48574088 0.40609199 0.64216871 0.16373521 0.57828177 0.72566701 0.48687878 0.57181673 0.60068736 0.16170391 0.41315544 0.72570012 0.16374454 0.57827656 0.60072516 0.48594139 0.40612401 0.51715730 0.16170312 0.41315439 0.64219475 0.48687961 0.57187492 0.72571605 0.49624584 0.46084011 0.60070119 0.15281038 0.52405360 0.51712043 0.49665386 0.51709473 0.64216448 0.15212299 0.46783668 0.51717145 0.15280505 0.52405426 0.64209502 0.49659017 0.46075475 0.72569683 0.15212184 0.46783750 0.60071140 0.49687460 0.51723419 0.97564028 0.32174970 0.26229801 0.85070188 0.32696269 0.72298441 0.76715519 0.32695806 0.72300763 0.89209424 0.32176518 0.26233761 0.76708956 0.36279560 0.26815449 0.89216287 0.28596728 0.71713686 0.97568184 0.36785192 0.71558772 0.85065196 0.28089513 0.26966500 0.97570704 0.28597422 0.71710257 0.85062603 0.36277452 0.26808951 0.76711150 0.28091355 0.26970940 0.89214678 0.36784505 0.71563760 0.97560120 0.40168858 0.28655990 0.85070016 0.24706953 0.69849729 0.76715394 0.40631524 0.69553826 0.89212969 0.24235648 0.28964224 0.76714775 0.24706791 0.69851194 0.89206346 0.40171278 0.28657990 0.97566322 0.24235177 0.28962289 0.85069190 0.40632416 0.69551549 0.76708874 0.43642743 0.31701842 0.89216491 0.21243934 0.66798174 0.97563312 0.44029654 0.66356639 0.85068070 0.20834084 0.32141785 0.97569368 0.21244394 0.66797565 0.85062754 0.43638664 0.31700827 0.76713016 0.20834340 0.32143228 0.89211410 0.44027669 0.66358566 0.97558944 0.46472387 0.35778703 0.85069841 0.18408309 0.62717078 0.76713042 0.46767615 0.62158017 0.89214181 0.18087743 0.36336123 0.76715441 0.18407665 0.62718265 0.89208900 0.46476646 0.35775944 0.97567253 0.18088174 0.36335612 0.85063420 0.46768520 0.62159256 0.76712938 0.48527924 0.40659849 0.89216843 0.16375415 0.57826614 0.97555906 0.48690724 0.57182724 0.85068686 0.16170727 0.41314197 0.97569643 0.16375295 0.57825958 0.85061843 0.48513028 0.40665995 0.76715110 0.16170305 0.41315349 0.89207145 0.48686671 0.57180548 0.97555005 0.49595922 0.46094336 0.85069688 0.15282999 0.52404304 0.76710485 0.49661118 0.51712055 0.89216033 0.15213506 0.46782804 0.76717065 0.15282567 0.52405012 0.89208320 0.49594505 0.46092475 0.97569205 0.15213275 0.46782321 0.85058595 0.49653885 0.51714717 0.45454784 0.79899279 0.40934724 0.57641096 0.84213191 0.41477355 0.48197450 0.87554018 0.49136923 0.44667391 0.83615903 0.59338302 0.52978042 0.80705609 0.51598038 0.38355064 0.81845514 0.50552334 0.31114625 0.82068904 0.39211713 0.42938446 0.86587433 0.37693453 0.33614066 0.88129575 0.45779664 position of ions in cartesian coordinates (Angst): 3.83641788 9.65248410 5.77060638 1.71182877 9.81007770 15.90230576 0.29175485 9.80962740 15.90368142 2.41598441 9.65220810 5.77028936 0.29040386 10.88268090 5.89662700 2.41658842 8.58000240 15.77413376 3.83638473 11.03760210 15.73949322 1.71136569 8.42628420 5.93113950 3.83679001 8.58039000 15.77351842 1.71077902 10.88241270 5.89678078 0.29098764 8.42638020 5.93134036 2.41606975 11.03659050 15.74028588 3.83517297 12.05004300 6.30560392 1.71190765 7.41294060 15.36540852 0.29095568 12.19058100 15.29967076 2.41640312 7.27032540 6.37147016 0.29168311 7.41255480 15.36606940 2.41490304 12.04979910 6.30560942 3.83660369 7.27047210 6.37167256 1.71114367 12.19125570 15.29878680 0.28971519 13.08972990 6.97470620 2.41665353 6.37353930 14.69471938 3.83546078 13.21499460 14.60047446 1.71170943 6.25004970 7.07069374 3.83669294 6.37345170 14.69470508 1.70964852 13.08868110 6.97601982 0.29134736 6.25004850 7.07081584 2.41548563 13.21123530 14.59814664 3.83326625 13.93983120 7.87269736 1.71189881 5.52246510 13.79729450 0.29011469 14.03227620 13.67489794 2.41647146 5.42637270 7.99373036 0.29161392 5.52252750 13.79754508 2.41359880 13.93949220 7.87340048 3.83659230 5.42635170 7.99374928 1.71006349 14.03373540 13.67478970 0.28925330 14.55190080 8.94755136 2.41675298 4.91224890 12.72160142 3.83449943 14.61998220 12.58630736 1.71162120 4.85116080 9.08892028 3.83683047 4.91204310 12.72162496 1.70843064 14.55260610 8.94756170 0.29158859 4.85125080 9.08904370 2.41511350 14.61244770 12.58144228 3.83361407 14.89226100 10.13907730 1.71180089 4.58462220 11.52862700 0.28973083 14.89872810 11.37810938 2.41665897 4.56366270 10.29195794 0.29181911 4.58481390 11.52885690 2.41221500 14.88892530 10.13960750 3.83674326 4.56338640 10.29202152 1.70848997 14.90277690 11.37873968 8.08663565 9.65382390 5.77342788 5.96121473 9.80976990 15.90247450 4.54122989 9.81050100 15.90089292 6.66630605 9.65314260 5.77224956 4.54104357 10.88269500 5.89735784 6.66606754 8.57936310 15.77575208 8.08575556 11.03422560 15.74563540 5.96174955 8.42691120 5.93247424 8.08640615 8.57820930 15.77751428 5.96135294 10.88320950 5.89767750 4.54146942 8.42646600 5.93174824 6.66568181 11.03629740 15.74292016 8.08578497 12.05325630 6.30451074 5.96150747 7.41261300 15.36558232 4.54038941 12.19352700 15.29975458 6.66659879 7.27092240 6.37263242 4.54137660 7.41307710 15.36498172 6.66545078 12.05208750 6.30423750 8.08663055 7.27124880 6.37315008 5.96137351 12.19284840 15.30162986 4.53919652 13.08949740 6.97542230 6.66655952 6.37291710 14.69533296 8.08539142 13.20655830 14.60443226 5.96180089 6.25025910 7.07116366 8.08656204 6.37246590 14.69590122 5.95992001 13.09194150 6.97255856 4.54151549 6.25010880 7.07094850 6.66685566 13.21426170 14.60692794 8.08354879 13.95158100 7.86095222 5.96178763 5.52207000 13.79752616 4.53876999 14.04591480 13.68211020 6.66662004 5.42635980 7.99406388 4.54152076 5.52224100 13.79747138 6.66453822 13.94852700 7.86283982 8.08660267 5.42650380 7.99425880 5.96292544 14.05711560 13.69368946 4.53651885 14.55575580 8.94501212 6.66694576 4.91186640 12.72186916 8.08763134 14.60507160 12.58246814 5.96162341 4.85095620 9.08909518 8.08683710 4.91184870 12.72203570 5.95813161 14.56492860 8.93791074 4.54163228 4.85100540 9.08900784 6.66465076 14.61049260 12.58170342 8.08542100 14.88303660 10.13507946 5.96182027 4.58409600 11.52886988 4.53955352 14.93098110 11.38317972 6.66680670 4.56340710 10.29219708 4.54190530 4.58412510 11.52884128 6.66222911 14.88464370 10.13599444 8.08678780 4.56336390 10.29238936 5.96187994 14.90225190 11.37838394 12.33604201 9.65358960 5.77388218 10.21129888 9.80801760 15.90683468 8.79101297 9.80793480 15.90690530 10.91589176 9.65425110 5.77474480 8.79097268 10.88433210 5.89963066 10.91632560 8.57831250 15.77808386 12.33669328 11.03476560 15.74507902 10.21142621 8.42783670 5.93466940 12.33683982 8.57841540 15.77776794 10.21111273 10.88447580 5.90088620 8.79130214 8.42771280 5.93429980 10.91637932 11.03457600 15.74520090 12.33552368 12.05238960 6.30657896 10.21161100 7.41138690 15.36766616 8.79103490 12.18786030 15.30263790 10.91628412 7.27138020 6.37352232 8.79127647 7.41138600 15.36755594 10.91552405 12.05344770 6.30740044 12.33633713 7.27115940 6.37323148 10.21197701 12.18860580 15.30202278 8.78990406 13.09584960 6.97081242 10.91656632 6.37263450 14.69608382 12.33700013 13.20764910 14.59977596 10.21170841 6.25056840 7.07184764 12.33673748 6.37284540 14.69600088 10.21129174 13.09649400 6.97307512 8.79148625 6.25059570 7.07182234 10.91761947 13.20724320 14.60099586 12.33572190 13.94863170 7.86761118 10.21186345 5.52193170 13.79809486 8.79220093 14.02991790 13.68043512 10.91646075 5.42639310 7.99433602 8.79155884 5.52181380 13.79809882 10.91665863 13.95328770 7.86387338 12.33654861 5.42643780 7.99423306 10.21362210 14.03011830 13.67700950 8.78799700 14.57222640 8.93402378 10.91686807 4.91205630 12.72219894 12.33633917 14.60636340 12.57996806 10.21168512 4.85111730 9.08941968 12.33690204 4.91233620 12.72208432 10.21232772 14.57824170 8.93472822 8.79167410 4.85109360 9.08939658 10.91731075 14.60638830 12.58124824 12.33717285 14.88737520 10.13848242 10.21192023 4.58431140 11.52917920 8.79104731 14.89961580 11.37608406 10.91679616 4.56368970 10.29240696 8.79191465 4.58415150 11.52919372 10.91561534 14.89770510 10.13660450 12.33684611 4.56365520 10.29242500 10.21209380 14.90623800 11.37915218 16.58588476 9.65249100 5.77055622 14.46193196 9.80888070 15.90565702 13.04163823 9.80874180 15.90616786 15.16560208 9.65295540 5.77142742 13.04052252 10.88386800 5.89939878 15.16676879 8.57901840 15.77701092 16.58659128 11.03555760 15.74292984 14.46108332 8.42685390 5.93263000 16.58701968 8.57922660 15.77625654 14.46064251 10.88323560 5.89796922 13.04089550 8.42740650 5.93360680 15.16649526 11.03535150 15.74402720 16.58522040 12.05065740 6.30431780 14.46190272 7.41208590 15.36694038 13.04161698 12.18945720 15.30184172 15.16620473 7.27069440 6.37212928 13.04151175 7.41203730 15.36726268 15.16507882 12.05138340 6.30475780 16.58627474 7.27055310 6.37170358 14.46176230 12.18972480 15.30134078 13.04050858 13.09282290 6.97440524 15.16680347 6.37318020 14.69559828 16.58576304 13.20889620 14.59846058 14.46157190 6.25022520 7.07119270 16.58679256 6.37331820 14.69546430 14.46066818 13.09159920 6.97418194 13.04121272 6.25030200 7.07151016 15.16593970 13.20830070 14.59888452 16.58502048 13.94171610 7.87131466 14.46187297 5.52249270 13.79775716 13.04121714 14.03028450 13.67476374 15.16641077 5.42632290 7.99394706 13.04162497 5.52229950 13.79801830 15.16551300 13.94299380 7.87070768 16.58643301 5.42645220 7.99383464 14.46078140 14.03055600 13.67503632 13.04119946 14.55837720 8.94516678 15.16686331 4.91262450 12.72185508 16.58450402 14.60721720 12.58019928 14.46167662 4.85121810 9.08912334 16.58683931 4.91258850 12.72171076 14.46051331 14.55390840 8.94651890 13.04156870 4.85109150 9.08937678 15.16521465 14.60600130 12.57972056 16.58435085 14.87877660 10.14075392 14.46184696 4.58489970 11.52894688 13.04078245 14.89833540 11.37665210 15.16672561 4.56405180 10.29221688 13.04190105 4.58477010 11.52910264 15.16541440 14.87835150 10.14034450 16.58676485 4.56398250 10.29211062 14.45996115 14.89616550 11.37723774 7.72731328 23.96978370 9.00563928 9.79898632 25.26395730 9.12501810 8.19356650 26.26620540 10.81012306 7.59345647 25.08477090 13.05442644 9.00626714 24.21168270 11.35156836 6.52036088 24.55365420 11.12151348 5.28948625 24.62067120 8.62657686 7.29953582 25.97622990 8.29255966 5.71439122 26.43887250 10.07152608 -------------------------------------------------------------------------------------------------------- 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 1090574. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 24831. kBytes fftplans : 128280. kBytes grid : 259190. kBytes one-center: 3374. kBytes wavefun : 644899. 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 958.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1700 Maximum index for augmentation-charges 1822 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.079 Maximum number of real-space cells 3x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1455 total energy-change (2. order) : 0.7840289E+04 (-0.3393524E+05) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -223671.26910786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.52216861 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = -0.07209549 eigenvalues EBANDS = -6322.00072388 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7840.28885469 eV energy without entropy = 7840.36095018 energy(sigma->0) = 7840.31288652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1677 total energy-change (2. order) :-0.8342880E+04 (-0.7955317E+04) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -223671.26910786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.52216861 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = 0.03922564 eigenvalues EBANDS = -14664.99163159 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.59073190 eV energy without entropy = -502.62995753 energy(sigma->0) = -502.60380711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.1560003E+04 (-0.1534106E+04) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -223671.26910786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.52216861 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = 0.10838670 eigenvalues EBANDS = -16225.06407794 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.59401719 eV energy without entropy = -2062.70240389 energy(sigma->0) = -2062.63014609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1425 total energy-change (2. order) :-0.6663071E+02 (-0.6498756E+02) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -223671.26910786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.52216861 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = -0.10907289 eigenvalues EBANDS = -16291.47733063 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2129.22472946 eV energy without entropy = -2129.11565658 energy(sigma->0) = -2129.18837183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.2096832E+01 (-0.2057539E+01) number of electron 957.9999586 magnetization augmentation part 60.5823543 magnetization Broyden mixing: rms(total) = 0.81494E+01 rms(broyden)= 0.81475E+01 rms(prec ) = 0.92353E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -223671.26910786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.52216861 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = -0.10073664 eigenvalues EBANDS = -16293.58249879 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2131.32156138 eV energy without entropy = -2131.22082474 energy(sigma->0) = -2131.28798250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1398 total energy-change (2. order) :-0.3782202E+03 (-0.6120682E+02) number of electron 957.9999527 magnetization augmentation part 78.2969467 magnetization Broyden mixing: rms(total) = 0.19297E+03 rms(broyden)= 0.19297E+03 rms(prec ) = 0.19325E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0009 0.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225489.40228482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3293.06740612 PAW double counting = 55892.64195323 -55951.16067045 entropy T*S EENTRO = -0.05598197 eigenvalues EBANDS = -14819.54344429 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2509.54176429 eV energy without entropy = -2509.48578233 energy(sigma->0) = -2509.52310364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1401 total energy-change (2. order) :-0.3832066E+02 (-0.3660642E+02) number of electron 957.9999522 magnetization augmentation part 76.4466040 magnetization Broyden mixing: rms(total) = 0.26436E+03 rms(broyden)= 0.26436E+03 rms(prec ) = 0.26463E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0028 0.0036 0.0020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225487.51346734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3294.78071375 PAW double counting = 56885.22996409 -56943.49542805 entropy T*S EENTRO = -0.08070915 eigenvalues EBANDS = -14861.69475405 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2547.86242288 eV energy without entropy = -2547.78171373 energy(sigma->0) = -2547.83551983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1587 total energy-change (2. order) :-0.1973619E+01 (-0.3764279E+01) number of electron 957.9999519 magnetization augmentation part 75.4242033 magnetization Broyden mixing: rms(total) = 0.29357E+03 rms(broyden)= 0.29357E+03 rms(prec ) = 0.29383E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0022 0.0025 0.0031 0.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225486.97451322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3295.61119020 PAW double counting = 56642.88073880 -56701.06814017 entropy T*S EENTRO = -0.08271237 eigenvalues EBANDS = -14865.11386294 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2549.83604182 eV energy without entropy = -2549.75332945 energy(sigma->0) = -2549.80847103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1542 total energy-change (2. order) : 0.4210881E+00 (-0.4269404E+00) number of electron 957.9999519 magnetization augmentation part 75.4221043 magnetization Broyden mixing: rms(total) = 0.29373E+03 rms(broyden)= 0.29373E+03 rms(prec ) = 0.29399E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0066 0.0062 0.0065 0.0065 0.0073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225487.04212321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3295.95849265 PAW double counting = 56663.64894991 -56721.83302407 entropy T*S EENTRO = -0.08183059 eigenvalues EBANDS = -14864.97667626 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2549.41495369 eV energy without entropy = -2549.33312311 energy(sigma->0) = -2549.38767683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1587 total energy-change (2. order) : 0.1630301E+00 (-0.1148727E-01) number of electron 957.9999519 magnetization augmentation part 75.4166831 magnetization Broyden mixing: rms(total) = 0.29375E+03 rms(broyden)= 0.29375E+03 rms(prec ) = 0.29401E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0141 0.0136 0.0154 0.0154 0.0130 0.0130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225487.10781098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.04225459 PAW double counting = 56664.07088587 -56722.25407142 entropy T*S EENTRO = -0.08174180 eigenvalues EBANDS = -14864.83269770 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2549.25192355 eV energy without entropy = -2549.17018176 energy(sigma->0) = -2549.22467629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) : 0.8779158E+00 (-0.7741887E-03) number of electron 957.9999519 magnetization augmentation part 75.4166190 magnetization Broyden mixing: rms(total) = 0.29376E+03 rms(broyden)= 0.29376E+03 rms(prec ) = 0.29402E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0751 0.1300 0.1300 0.0820 0.0676 0.0187 0.0222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225486.42356717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.06420125 PAW double counting = 56689.99654812 -56748.09752315 entropy T*S EENTRO = -0.07946045 eigenvalues EBANDS = -14864.74546428 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2548.37400779 eV energy without entropy = -2548.29454735 energy(sigma->0) = -2548.34752098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1362 total energy-change (2. order) : 0.3106847E+01 (-0.4344235E-02) number of electron 957.9999520 magnetization augmentation part 75.4197871 magnetization Broyden mixing: rms(total) = 0.29457E+03 rms(broyden)= 0.29457E+03 rms(prec ) = 0.29483E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1128 0.1922 0.1922 0.1797 0.1036 0.0812 0.0186 0.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225485.66184610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.25896202 PAW double counting = 57805.92903382 -57862.30598571 entropy T*S EENTRO = -0.05676019 eigenvalues EBANDS = -14864.34182206 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2545.26716033 eV energy without entropy = -2545.21040014 energy(sigma->0) = -2545.24824027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1443 total energy-change (2. order) : 0.6506233E+01 (-0.4972790E-03) number of electron 957.9999519 magnetization augmentation part 75.4734133 magnetization Broyden mixing: rms(total) = 0.29254E+03 rms(broyden)= 0.29254E+03 rms(prec ) = 0.29279E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2404 0.5855 0.5855 0.2596 0.2596 0.1142 0.0782 0.0186 0.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225481.52651383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.37042031 PAW double counting = 59213.09619047 -59268.63419512 entropy T*S EENTRO = -0.10337530 eigenvalues EBANDS = -14862.87471204 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2538.76092763 eV energy without entropy = -2538.65755233 energy(sigma->0) = -2538.72646920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) : 0.9194546E+02 (-0.2132209E+01) number of electron 957.9999526 magnetization augmentation part 76.8620186 magnetization Broyden mixing: rms(total) = 0.27916E+03 rms(broyden)= 0.27916E+03 rms(prec ) = 0.27939E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2657 0.5948 0.5948 0.3325 0.3325 0.3027 0.1152 0.0783 0.0186 0.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225400.78578767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3300.35120632 PAW double counting = 387109.67095221 -387133.09881467 entropy T*S EENTRO = -0.12384867 eigenvalues EBANDS = -14887.74043437 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2446.81546898 eV energy without entropy = -2446.69162030 energy(sigma->0) = -2446.77418609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1317 total energy-change (2. order) : 0.1655445E+00 (-0.1203628E+00) number of electron 957.9999526 magnetization augmentation part 76.8763199 magnetization Broyden mixing: rms(total) = 0.27920E+03 rms(broyden)= 0.27920E+03 rms(prec ) = 0.27943E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2810 0.6798 0.6798 0.3859 0.3089 0.3089 0.0783 0.0186 0.0221 0.1155 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225400.01624091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3300.13276903 PAW double counting = 383939.97331366 -383963.69283141 entropy T*S EENTRO = -0.12656809 eigenvalues EBANDS = -14887.83162462 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2446.64992446 eV energy without entropy = -2446.52335637 energy(sigma->0) = -2446.60773510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1299 total energy-change (2. order) : 0.1767303E+02 (-0.1610653E+00) number of electron 957.9999528 magnetization augmentation part 77.0368871 magnetization Broyden mixing: rms(total) = 0.28149E+03 rms(broyden)= 0.28149E+03 rms(prec ) = 0.28171E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2572 0.6819 0.6819 0.3926 0.3074 0.3074 0.1992 0.1156 0.0783 0.0186 0.0221 0.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225381.92561965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3301.60080829 PAW double counting = 594654.13220741 -594667.07596884 entropy T*S EENTRO = -0.01999565 eigenvalues EBANDS = -14900.59958397 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2428.97689452 eV energy without entropy = -2428.95689887 energy(sigma->0) = -2428.97022930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1335 total energy-change (2. order) : 0.4439257E+01 (-0.8140432E-02) number of electron 957.9999527 magnetization augmentation part 77.0363156 magnetization Broyden mixing: rms(total) = 0.28076E+03 rms(broyden)= 0.28076E+03 rms(prec ) = 0.28098E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3370 0.7898 0.7898 0.3770 0.3770 0.3666 0.3666 0.1153 0.0221 0.0186 0.0783 0.3712 0.3712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225376.03316293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3301.41932567 PAW double counting = 574092.56508922 -574106.51968939 entropy T*S EENTRO = -0.00452217 eigenvalues EBANDS = -14900.87593545 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2424.53763718 eV energy without entropy = -2424.53311500 energy(sigma->0) = -2424.53612979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1434 total energy-change (2. order) : 0.1974390E+02 (-0.1384314E+00) number of electron 957.9999525 magnetization augmentation part 77.8758897 magnetization Broyden mixing: rms(total) = 0.26032E+03 rms(broyden)= 0.26032E+03 rms(prec ) = 0.26054E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3108 0.7901 0.7901 0.3770 0.3770 0.3666 0.3666 0.1153 0.0783 0.0221 0.0186 0.3695 0.3695 0.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225338.23537572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3300.38782608 PAW double counting = 467260.88398563 -467280.53646422 entropy T*S EENTRO = -0.02964457 eigenvalues EBANDS = -14912.17532014 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2404.79373506 eV energy without entropy = -2404.76409049 energy(sigma->0) = -2404.78385353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) : 0.2188343E+02 (-0.4813109E-01) number of electron 957.9999527 magnetization augmentation part 77.6814140 magnetization Broyden mixing: rms(total) = 0.25971E+03 rms(broyden)= 0.25971E+03 rms(prec ) = 0.25991E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3727 0.8218 0.8218 0.7460 0.7460 0.4000 0.4000 0.3679 0.3679 0.2755 0.0783 0.1153 0.0186 0.0221 0.0364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225303.21920468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3299.46116560 PAW double counting = 369460.71137916 -369485.31588677 entropy T*S EENTRO = 0.05457559 eigenvalues EBANDS = -14919.51359446 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2382.91030769 eV energy without entropy = -2382.96488328 energy(sigma->0) = -2382.92849955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1281 total energy-change (2. order) : 0.2154953E+02 (-0.2006691E+00) number of electron 957.9999529 magnetization augmentation part 77.5689833 magnetization Broyden mixing: rms(total) = 0.26112E+03 rms(broyden)= 0.26112E+03 rms(prec ) = 0.26131E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3508 0.8246 0.8246 0.7581 0.7581 0.4004 0.4004 0.3682 0.3682 0.2702 0.0783 0.1153 0.0186 0.0221 0.0375 0.0170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 186641.67572585 -Hartree energ DENC = -225265.47951450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3299.09571924 PAW double counting = 383865.30242004 -383890.03760054 entropy T*S EENTRO = 0.27323881 eigenvalues EBANDS = -14935.42629752 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2361.36077659 eV energy without entropy = -2361.63401540 energy(sigma->0) = -2361.45185619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) ---------------------------------------