vasp.6.1.1 19Jun20 (build Jun 25 2020 01:51:59) gamma-only MD_VERSION_INFO: Compiled 2020-06-25T08:51:59-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gam from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.12.03 20:59:11 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.238 0.500 0.328- 29 1.40 39 1.40 2 0.237 0.500 0.672- 30 1.40 40 1.40 3 0.764 0.500 0.673- 37 1.40 31 1.40 4 0.763 0.500 0.328- 32 1.40 38 1.40 5 0.500 0.762 0.673- 25 1.40 34 1.40 6 0.500 0.237 0.329- 33 1.40 26 1.40 7 0.500 0.762 0.328- 27 1.40 36 1.40 8 0.500 0.240 0.673- 28 1.39 35 1.39 9 0.245 0.500 0.457- 45 1.42 55 1.42 18 1.43 10 0.245 0.500 0.544- 56 1.42 46 1.42 17 1.43 11 0.757 0.500 0.544- 53 1.42 47 1.42 20 1.43 12 0.756 0.500 0.457- 54 1.42 48 1.42 19 1.43 13 0.500 0.755 0.544- 50 1.42 41 1.42 23 1.43 14 0.500 0.244 0.457- 42 1.42 49 1.42 24 1.43 15 0.500 0.755 0.457- 52 1.42 43 1.42 21 1.43 16 0.500 0.244 0.544- 51 1.42 44 1.42 22 1.43 17 0.244 0.500 0.588- 71 1.42 61 1.42 10 1.43 18 0.245 0.500 0.413- 62 1.42 72 1.42 9 1.43 19 0.757 0.500 0.413- 69 1.42 63 1.42 12 1.43 20 0.757 0.500 0.588- 70 1.42 64 1.42 11 1.43 21 0.500 0.755 0.413- 66 1.42 57 1.42 15 1.43 22 0.500 0.244 0.588- 65 1.42 58 1.42 16 1.43 23 0.500 0.755 0.588- 68 1.42 59 1.42 13 1.43 24 0.500 0.243 0.413- 60 1.42 67 1.42 14 1.43 25 0.540 0.756 0.654- 73 1.40 5 1.40 68 1.47 26 0.540 0.243 0.347- 74 1.40 6 1.40 67 1.47 27 0.459 0.756 0.347- 7 1.40 75 1.40 66 1.47 28 0.460 0.245 0.654- 8 1.39 76 1.39 65 1.48 29 0.244 0.460 0.347- 1 1.40 77 1.40 72 1.47 30 0.243 0.541 0.654- 2 1.40 78 1.40 71 1.47 31 0.757 0.459 0.654- 3 1.40 79 1.40 70 1.47 32 0.757 0.541 0.347- 4 1.40 80 1.40 69 1.47 33 0.459 0.243 0.347- 81 1.40 6 1.40 60 1.47 34 0.459 0.756 0.654- 82 1.40 5 1.40 59 1.47 35 0.540 0.245 0.654- 8 1.39 83 1.39 58 1.48 36 0.540 0.755 0.347- 84 1.40 7 1.40 57 1.47 37 0.757 0.540 0.654- 3 1.40 85 1.40 64 1.47 38 0.757 0.460 0.347- 86 1.40 4 1.40 63 1.47 39 0.244 0.541 0.347- 1 1.40 87 1.40 62 1.47 40 0.244 0.460 0.654- 2 1.40 88 1.40 61 1.47 41 0.540 0.751 0.522- 13 1.42 89 1.42 52 1.43 42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43 43 0.460 0.752 0.479- 91 1.42 15 1.42 50 1.43 44 0.460 0.247 0.522- 92 1.42 16 1.42 49 1.43 45 0.248 0.460 0.479- 93 1.42 9 1.42 56 1.43 46 0.248 0.540 0.522- 94 1.42 10 1.42 55 1.43 47 0.753 0.460 0.522- 11 1.42 95 1.42 54 1.43 48 0.753 0.540 0.479- 12 1.42 96 1.42 53 1.43 49 0.460 0.247 0.479- 14 1.42 97 1.42 44 1.43 50 0.460 0.752 0.522- 13 1.42 98 1.42 43 1.43 51 0.540 0.248 0.522- 16 1.42 99 1.42 42 1.43 52 0.540 0.751 0.479- 15 1.42 100 1.42 41 1.43 53 0.753 0.540 0.522- 11 1.42 101 1.42 48 1.43 54 0.753 0.460 0.479- 12 1.42 102 1.42 47 1.43 55 0.248 0.540 0.479- 103 1.42 9 1.42 46 1.43 56 0.248 0.460 0.522- 10 1.42 104 1.42 45 1.43 57 0.540 0.752 0.392- 21 1.42 105 1.42 36 1.47 58 0.540 0.246 0.609- 22 1.42 106 1.42 35 1.48 59 0.460 0.753 0.609- 23 1.42 107 1.42 34 1.47 60 0.460 0.246 0.392- 24 1.42 108 1.42 33 1.47 61 0.247 0.460 0.609- 109 1.42 17 1.42 40 1.47 62 0.247 0.540 0.392- 18 1.42 110 1.42 39 1.47 63 0.754 0.460 0.392- 19 1.42 111 1.42 38 1.47 64 0.755 0.540 0.609- 20 1.42 112 1.42 37 1.47 65 0.460 0.246 0.609- 22 1.42 113 1.42 28 1.48 66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47 67 0.540 0.246 0.392- 24 1.42 115 1.42 26 1.47 68 0.540 0.753 0.609- 116 1.42 23 1.42 25 1.47 69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47 70 0.754 0.460 0.609- 20 1.42 118 1.42 31 1.47 71 0.246 0.540 0.609- 119 1.42 17 1.42 30 1.47 72 0.247 0.460 0.392- 120 1.42 18 1.42 29 1.47 73 0.581 0.749 0.673- 25 1.40 121 1.40 74 0.581 0.250 0.329- 26 1.40 122 1.40 75 0.419 0.750 0.328- 123 1.40 27 1.40 76 0.419 0.252 0.673- 28 1.39 124 1.39 77 0.251 0.419 0.328- 125 1.40 29 1.40 78 0.250 0.581 0.673- 126 1.40 30 1.40 79 0.750 0.419 0.673- 31 1.40 127 1.40 80 0.751 0.581 0.328- 128 1.40 32 1.40 81 0.419 0.250 0.329- 33 1.40 129 1.40 82 0.419 0.750 0.673- 34 1.40 130 1.40 83 0.580 0.252 0.673- 35 1.39 131 1.39 84 0.581 0.748 0.329- 132 1.40 36 1.40 85 0.750 0.581 0.673- 37 1.40 133 1.40 86 0.749 0.419 0.328- 38 1.40 134 1.40 87 0.250 0.581 0.328- 135 1.40 39 1.40 88 0.250 0.419 0.673- 40 1.40 136 1.40 89 0.578 0.742 0.544- 137 1.42 41 1.42 116 1.43 90 0.579 0.257 0.457- 138 1.42 42 1.42 115 1.43 91 0.421 0.743 0.457- 43 1.42 139 1.42 114 1.43 92 0.421 0.257 0.544- 44 1.42 140 1.42 113 1.43 93 0.258 0.421 0.457- 45 1.42 141 1.42 120 1.43 94 0.257 0.579 0.544- 46 1.42 142 1.42 119 1.43 95 0.743 0.421 0.544- 143 1.42 47 1.42 118 1.43 96 0.744 0.579 0.457- 144 1.42 48 1.42 117 1.43 97 0.421 0.256 0.457- 49 1.42 145 1.42 108 1.43 98 0.421 0.743 0.544- 50 1.42 146 1.42 107 1.43 99 0.579 0.257 0.544- 51 1.42 147 1.42 106 1.43 100 0.579 0.742 0.457- 52 1.42 148 1.42 105 1.43 101 0.744 0.579 0.544- 149 1.42 53 1.42 112 1.43 102 0.743 0.421 0.457- 54 1.42 150 1.42 111 1.43 103 0.257 0.579 0.457- 55 1.42 151 1.42 110 1.43 104 0.258 0.421 0.544- 152 1.42 56 1.42 109 1.43 105 0.579 0.742 0.413- 153 1.42 57 1.42 100 1.43 106 0.579 0.257 0.588- 58 1.42 154 1.42 99 1.43 107 0.421 0.743 0.588- 59 1.42 155 1.42 98 1.43 108 0.421 0.256 0.413- 60 1.42 156 1.42 97 1.43 109 0.257 0.421 0.588- 61 1.42 157 1.42 104 1.43 110 0.257 0.579 0.413- 158 1.42 62 1.42 103 1.43 111 0.744 0.421 0.413- 159 1.42 63 1.42 102 1.43 112 0.744 0.579 0.588- 64 1.42 160 1.42 101 1.43 113 0.421 0.256 0.588- 65 1.42 161 1.42 92 1.43 114 0.421 0.743 0.413- 66 1.42 162 1.42 91 1.43 115 0.579 0.257 0.413- 163 1.42 67 1.42 90 1.43 116 0.579 0.742 0.588- 68 1.42 164 1.42 89 1.43 117 0.745 0.579 0.413- 69 1.42 165 1.42 96 1.43 118 0.744 0.421 0.588- 70 1.42 166 1.42 95 1.43 119 0.256 0.579 0.588- 71 1.42 167 1.42 94 1.43 120 0.257 0.421 0.413- 168 1.42 72 1.42 93 1.43 121 0.617 0.730 0.654- 169 1.40 73 1.40 164 1.47 122 0.617 0.269 0.347- 170 1.40 74 1.40 163 1.47 123 0.382 0.732 0.347- 75 1.40 171 1.40 162 1.47 124 0.383 0.269 0.654- 172 1.39 76 1.39 161 1.48 125 0.269 0.382 0.347- 173 1.40 77 1.40 168 1.47 126 0.269 0.618 0.654- 174 1.40 78 1.40 167 1.47 127 0.732 0.382 0.654- 175 1.40 79 1.40 166 1.47 128 0.732 0.618 0.347- 176 1.40 80 1.40 165 1.47 129 0.382 0.268 0.347- 177 1.40 81 1.40 156 1.47 130 0.382 0.731 0.654- 178 1.40 82 1.40 155 1.47 131 0.617 0.270 0.654- 179 1.39 83 1.39 154 1.48 132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47 133 0.731 0.617 0.654- 181 1.40 85 1.40 160 1.47 134 0.731 0.383 0.347- 86 1.40 182 1.40 159 1.47 135 0.269 0.618 0.347- 87 1.40 183 1.40 158 1.47 136 0.269 0.382 0.654- 184 1.40 88 1.40 157 1.47 137 0.615 0.726 0.522- 89 1.42 185 1.42 148 1.43 138 0.615 0.273 0.479- 90 1.42 186 1.42 147 1.43 139 0.384 0.728 0.479- 91 1.42 187 1.42 146 1.43 140 0.384 0.272 0.522- 92 1.42 188 1.42 145 1.43 141 0.273 0.384 0.479- 189 1.42 93 1.42 152 1.43 142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43 143 0.727 0.384 0.522- 191 1.42 95 1.42 150 1.43 144 0.728 0.616 0.479- 192 1.42 96 1.42 149 1.43 145 0.384 0.272 0.479- 97 1.42 193 1.42 140 1.43 146 0.384 0.728 0.522- 98 1.42 194 1.42 139 1.43 147 0.615 0.273 0.522- 195 1.42 99 1.42 138 1.43 148 0.615 0.726 0.479- 196 1.42 100 1.42 137 1.43 149 0.728 0.616 0.522- 101 1.42 197 1.42 144 1.43 150 0.727 0.385 0.479- 198 1.42 102 1.42 143 1.43 151 0.272 0.616 0.479- 199 1.42 103 1.42 142 1.43 152 0.273 0.384 0.522- 104 1.42 200 1.42 141 1.43 153 0.616 0.727 0.392- 105 1.42 201 1.42 132 1.47 154 0.616 0.272 0.609- 202 1.42 106 1.42 131 1.48 155 0.383 0.729 0.609- 203 1.42 107 1.42 130 1.47 156 0.383 0.271 0.392- 204 1.42 108 1.42 129 1.47 157 0.272 0.384 0.609- 205 1.42 109 1.42 136 1.47 158 0.271 0.617 0.392- 110 1.42 206 1.42 135 1.47 159 0.728 0.384 0.392- 207 1.42 111 1.42 134 1.47 160 0.729 0.616 0.609- 208 1.42 112 1.42 133 1.47 161 0.384 0.271 0.609- 209 1.42 113 1.42 124 1.48 162 0.383 0.729 0.392- 114 1.42 210 1.42 123 1.47 163 0.616 0.272 0.392- 115 1.42 211 1.42 122 1.47 164 0.616 0.728 0.609- 116 1.42 212 1.42 121 1.47 165 0.729 0.616 0.392- 117 1.42 213 1.42 128 1.47 166 0.729 0.384 0.609- 118 1.42 214 1.42 127 1.47 167 0.271 0.617 0.609- 119 1.42 215 1.42 126 1.47 168 0.272 0.384 0.392- 120 1.42 216 1.42 125 1.47 169 0.654 0.711 0.673- 121 1.40 217 1.40 170 0.654 0.288 0.328- 122 1.40 218 1.40 171 0.345 0.713 0.328- 219 1.40 123 1.40 172 0.346 0.288 0.672- 220 1.39 124 1.39 173 0.288 0.346 0.328- 221 1.40 125 1.40 174 0.287 0.654 0.673- 126 1.40 222 1.40 175 0.712 0.346 0.673- 127 1.40 223 1.40 176 0.713 0.654 0.329- 128 1.40 224 1.40 177 0.346 0.288 0.329- 129 1.40 221 1.40 178 0.346 0.712 0.673- 130 1.40 222 1.40 179 0.654 0.289 0.672- 223 1.39 131 1.39 180 0.654 0.712 0.329- 224 1.40 132 1.40 181 0.712 0.654 0.673- 133 1.40 217 1.40 182 0.712 0.346 0.328- 134 1.40 218 1.40 183 0.287 0.655 0.328- 219 1.40 135 1.40 184 0.288 0.346 0.673- 136 1.40 220 1.40 185 0.650 0.705 0.544- 137 1.42 225 1.42 212 1.43 186 0.649 0.294 0.457- 138 1.42 226 1.42 211 1.43 187 0.349 0.707 0.457- 227 1.42 139 1.42 210 1.43 188 0.350 0.293 0.544- 140 1.42 228 1.42 209 1.43 189 0.294 0.350 0.457- 141 1.42 229 1.42 216 1.43 190 0.293 0.650 0.544- 230 1.42 142 1.42 215 1.43 191 0.706 0.351 0.544- 143 1.42 231 1.42 214 1.43 192 0.707 0.650 0.457- 232 1.42 144 1.42 213 1.43 193 0.350 0.293 0.457- 229 1.42 145 1.42 204 1.43 194 0.349 0.707 0.544- 146 1.42 230 1.42 203 1.43 195 0.649 0.294 0.544- 147 1.42 231 1.42 202 1.43 196 0.650 0.705 0.457- 148 1.42 232 1.42 201 1.43 197 0.707 0.650 0.544- 225 1.42 149 1.42 208 1.43 198 0.706 0.351 0.457- 226 1.42 150 1.42 207 1.43 199 0.293 0.651 0.457- 151 1.42 227 1.42 206 1.43 200 0.294 0.350 0.544- 152 1.42 228 1.42 205 1.43 201 0.650 0.706 0.413- 233 1.42 153 1.42 196 1.43 202 0.650 0.294 0.588- 234 1.42 154 1.42 195 1.43 203 0.349 0.707 0.588- 235 1.42 155 1.42 194 1.43 204 0.350 0.293 0.413- 156 1.42 236 1.42 193 1.43 205 0.293 0.350 0.588- 157 1.42 237 1.42 200 1.43 206 0.292 0.651 0.413- 238 1.42 158 1.42 199 1.43 207 0.706 0.350 0.413- 159 1.42 239 1.42 198 1.43 208 0.707 0.650 0.588- 160 1.42 240 1.42 197 1.43 209 0.350 0.293 0.588- 237 1.42 161 1.42 188 1.43 210 0.349 0.708 0.413- 238 1.42 162 1.42 187 1.43 211 0.650 0.294 0.413- 239 1.42 163 1.42 186 1.43 212 0.650 0.706 0.588- 240 1.42 164 1.42 185 1.43 213 0.707 0.650 0.413- 165 1.42 233 1.42 192 1.43 214 0.707 0.350 0.588- 234 1.42 166 1.42 191 1.43 215 0.293 0.651 0.588- 235 1.42 167 1.42 190 1.43 216 0.293 0.350 0.413- 236 1.42 168 1.42 189 1.43 217 0.683 0.683 0.654- 169 1.40 181 1.40 240 1.47 218 0.683 0.317 0.347- 170 1.40 182 1.40 239 1.47 219 0.316 0.684 0.347- 171 1.40 183 1.40 238 1.47 220 0.317 0.317 0.654- 172 1.39 184 1.40 237 1.47 221 0.317 0.317 0.347- 177 1.40 173 1.40 236 1.47 222 0.316 0.684 0.654- 174 1.40 178 1.40 235 1.47 223 0.683 0.317 0.654- 179 1.39 175 1.40 234 1.47 224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47 225 0.680 0.680 0.522- 197 1.42 185 1.42 232 1.43 226 0.680 0.320 0.479- 186 1.42 198 1.42 231 1.43 227 0.319 0.681 0.479- 199 1.42 187 1.42 230 1.43 228 0.320 0.320 0.522- 188 1.42 200 1.42 229 1.43 229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43 230 0.319 0.681 0.522- 190 1.42 194 1.42 227 1.43 231 0.680 0.320 0.522- 191 1.42 195 1.42 226 1.43 232 0.680 0.680 0.479- 192 1.42 196 1.42 225 1.43 233 0.682 0.681 0.392- 201 1.42 213 1.42 224 1.47 234 0.681 0.319 0.609- 202 1.42 214 1.42 223 1.47 235 0.318 0.682 0.609- 215 1.42 203 1.42 222 1.47 236 0.319 0.318 0.392- 216 1.42 204 1.42 221 1.47 237 0.319 0.319 0.609- 209 1.42 205 1.42 220 1.47 238 0.318 0.682 0.392- 206 1.42 210 1.42 219 1.47 239 0.681 0.319 0.392- 211 1.42 207 1.42 218 1.47 240 0.681 0.681 0.609- 212 1.42 208 1.42 217 1.47 241 0.502 0.239 0.802- LATTYP: Found a simple tetragonal cell. ALAT = 30.6700000000 C/A-ratio = 1.0687968699 Lattice vectors: A1 = ( 30.6700000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 30.6700000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 32.7800000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 30834.4709 direct lattice vectors reciprocal lattice vectors 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406 length of vectors 30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406 position of ions in fractional coordinates (direct lattice) 0.238004740 0.500089650 0.328459970 0.237081600 0.500147020 0.672432310 0.763724520 0.499878590 0.672570060 0.763085340 0.500222110 0.328437380 0.499829710 0.762464090 0.672583450 0.499867070 0.236711850 0.328578160 0.499744400 0.761762700 0.328473960 0.499934320 0.239896250 0.673228800 0.245178300 0.500174440 0.456997260 0.244981710 0.500174140 0.543970690 0.756525690 0.499983560 0.544033510 0.756420270 0.500055050 0.457047350 0.499701110 0.754698800 0.544027870 0.499851580 0.244089290 0.457168590 0.499685410 0.754554480 0.457059830 0.499872550 0.244178000 0.544136230 0.244179510 0.500160900 0.587681400 0.244591640 0.500165480 0.413274370 0.756925010 0.500102450 0.413313490 0.757157860 0.499955380 0.587755220 0.499697120 0.755151270 0.413333380 0.499890980 0.243606030 0.587844600 0.499738150 0.755435150 0.587746230 0.499856290 0.243430420 0.413454640 0.540359510 0.755918850 0.653966860 0.540413680 0.243242380 0.347192590 0.459117030 0.755930460 0.347087670 0.459556020 0.244704450 0.654433140 0.244269240 0.459524240 0.347047890 0.243309420 0.540746360 0.653916030 0.757365300 0.459312910 0.654007260 0.757269600 0.540796750 0.347120440 0.459285580 0.242895880 0.347215790 0.459213210 0.756257980 0.654027300 0.540266760 0.245082300 0.654430210 0.540293390 0.755298110 0.347079680 0.757339360 0.540457360 0.654052900 0.756544240 0.459653800 0.346970420 0.244039010 0.540728530 0.346993560 0.243623260 0.459557450 0.653969050 0.539593760 0.751133560 0.522347100 0.539751150 0.247635190 0.478840600 0.459727550 0.751850210 0.478756750 0.459925250 0.247161520 0.522460440 0.248488260 0.460269820 0.478696250 0.247996720 0.540117040 0.522296760 0.753067600 0.460092070 0.522315920 0.753401420 0.539968510 0.478779270 0.459915610 0.247113470 0.478857920 0.459740400 0.751891250 0.522361700 0.539761860 0.247680380 0.522446930 0.539588110 0.751058810 0.478738350 0.753403890 0.539938940 0.522389310 0.752963880 0.460136150 0.478707330 0.248083350 0.540118950 0.478690370 0.248396040 0.460264070 0.522304550 0.539815680 0.752389000 0.391945680 0.539998560 0.246422220 0.609234250 0.459610210 0.753316030 0.609176680 0.459722510 0.245777370 0.392060030 0.246777300 0.460045160 0.609085050 0.246842170 0.540309720 0.391880250 0.753977710 0.460028010 0.391865820 0.754630770 0.540049170 0.609205420 0.459772790 0.245984170 0.609255230 0.459536170 0.753098980 0.391947260 0.539958340 0.246163890 0.392045320 0.539860400 0.752766690 0.609128130 0.754571390 0.540277050 0.391974600 0.754472210 0.459824630 0.609118210 0.246351670 0.540298240 0.609090190 0.247209040 0.460018720 0.391911790 0.580832190 0.749131570 0.672575550 0.580838470 0.250223360 0.328582770 0.418547030 0.749644480 0.328489190 0.419394320 0.251519250 0.673220360 0.250895570 0.418994090 0.328459990 0.249933500 0.581229570 0.672608740 0.750476230 0.418823800 0.672567720 0.750757250 0.581342960 0.328496100 0.418821550 0.249650780 0.328572850 0.418726600 0.749626890 0.672653920 0.580413060 0.252110920 0.673151000 0.580791160 0.748483700 0.328542830 0.750263140 0.580858320 0.672732210 0.749383990 0.419240780 0.328388010 0.250493850 0.581305340 0.328456070 0.250362210 0.419051670 0.672532410 0.578499220 0.741653830 0.544048940 0.578597670 0.257341540 0.457132320 0.420680380 0.742891390 0.457081010 0.421002290 0.256598660 0.544145140 0.257933340 0.421328190 0.457044790 0.257055810 0.579102550 0.544016360 0.743349140 0.421222400 0.543994840 0.743952620 0.578923460 0.457135630 0.420981070 0.256492970 0.457162200 0.420733260 0.742888230 0.544077610 0.578617210 0.257435000 0.544114310 0.578507200 0.741556180 0.457069230 0.743884370 0.578826970 0.544122760 0.743112960 0.421322780 0.456994610 0.257161260 0.579134460 0.457017650 0.257795750 0.421343210 0.544019060 0.578715350 0.742159490 0.413336110 0.578830760 0.256846350 0.587844480 0.420604220 0.743456640 0.587812520 0.420795870 0.255877990 0.413435950 0.257079530 0.421151520 0.587741400 0.256598090 0.579317090 0.413286710 0.743554910 0.421182520 0.413258470 0.744356830 0.578956820 0.587855110 0.420842490 0.256080170 0.587874580 0.420501340 0.743469600 0.413348260 0.578795630 0.256657720 0.413405630 0.578714630 0.742381920 0.587768950 0.744511410 0.579161620 0.413415980 0.744013950 0.420999900 0.587729140 0.256388190 0.579254590 0.587739790 0.257345150 0.421118490 0.413320990 0.617418990 0.730377520 0.654072350 0.617361110 0.269066200 0.347093850 0.381720910 0.731510880 0.347075460 0.382665390 0.269179300 0.654328570 0.269342610 0.382327180 0.347083180 0.268504520 0.617885070 0.654056360 0.731529620 0.382390700 0.653937350 0.732065970 0.617856800 0.347178210 0.382243240 0.268339670 0.347134150 0.382006070 0.731182230 0.654128000 0.617118180 0.269807760 0.654267440 0.617522020 0.730119770 0.347076170 0.731437340 0.617367810 0.654158100 0.730744990 0.382680400 0.346993050 0.268562960 0.618137820 0.347045940 0.269077000 0.382470170 0.653969520 0.615473420 0.726220790 0.522392090 0.615445740 0.273070630 0.478797390 0.383591930 0.727802780 0.478795050 0.384075190 0.272112730 0.522455920 0.273218580 0.384323680 0.478758810 0.272211720 0.616206860 0.522365070 0.727441020 0.384456120 0.522309020 0.728224780 0.615743120 0.478850820 0.384064850 0.272066670 0.478839180 0.383626500 0.727754810 0.522413830 0.615462690 0.273106300 0.522401300 0.615494830 0.726210630 0.478782730 0.728154650 0.615686710 0.522462910 0.727330750 0.384503500 0.478692110 0.272220480 0.616230750 0.478748270 0.273183470 0.384340990 0.522365710 0.616175470 0.727485710 0.391964940 0.616136570 0.271884090 0.609235710 0.383206190 0.728736760 0.609256230 0.383486850 0.270844410 0.392012490 0.271839230 0.383775790 0.609189550 0.271092450 0.616845030 0.391920840 0.728287460 0.383974610 0.391868110 0.729055180 0.616129360 0.609284460 0.383538010 0.271094970 0.609288580 0.382984600 0.728995180 0.391945280 0.616052130 0.271717060 0.391971830 0.616086550 0.727618770 0.609211250 0.729440320 0.616441090 0.392030990 0.728784560 0.383798520 0.609159150 0.271085600 0.616649400 0.609188580 0.271997770 0.383666880 0.391943850 0.653822020 0.711432990 0.672657470 0.653652360 0.288230040 0.328494660 0.345122170 0.712850170 0.328487540 0.346247470 0.288332920 0.672220410 0.288137030 0.345819990 0.328497270 0.287420540 0.654296290 0.672685070 0.712346060 0.346239400 0.672750100 0.712949230 0.654190810 0.328597030 0.345957350 0.287505780 0.328538870 0.345569180 0.712288750 0.672732790 0.653636630 0.288815920 0.672118920 0.654153470 0.711507500 0.328559860 0.712138960 0.653594650 0.672748390 0.711620670 0.346364280 0.328390090 0.287124130 0.654780810 0.328437950 0.287989700 0.346204020 0.672843470 0.649675930 0.705432460 0.544124630 0.649449590 0.294184360 0.457066720 0.349331990 0.707044780 0.457099760 0.350066630 0.293279280 0.544144800 0.293986930 0.350066220 0.457085630 0.293004220 0.650415230 0.544098870 0.706131280 0.350569510 0.544035430 0.706862980 0.649623400 0.457162040 0.350045750 0.293193990 0.457120390 0.349432990 0.706913580 0.544127070 0.649494070 0.294226360 0.544082300 0.649769620 0.705468480 0.457118600 0.706715060 0.649512700 0.544167910 0.705984600 0.350601310 0.457017180 0.292942830 0.650526330 0.457080260 0.293967210 0.350136800 0.544101530 0.650194690 0.706056680 0.413390360 0.649891940 0.293712570 0.587814380 0.349178080 0.707288740 0.587868470 0.349692340 0.292668430 0.413384460 0.293441040 0.349825390 0.587837440 0.292463780 0.650884720 0.413352820 0.706422010 0.350245420 0.413281740 0.707112140 0.649830510 0.587896830 0.349735130 0.292859870 0.587879940 0.348969780 0.707557300 0.413368200 0.649800800 0.293623180 0.413334240 0.650017560 0.705980520 0.587860290 0.707415770 0.650069910 0.413437300 0.706699980 0.350173700 0.587771550 0.292589600 0.650659570 0.587831720 0.293480510 0.349679210 0.413353610 0.683131100 0.682637600 0.654148910 0.682760000 0.317207960 0.347038520 0.315921420 0.684011620 0.347107770 0.316862790 0.316987510 0.654167260 0.316876640 0.316506180 0.347095770 0.316286010 0.683518980 0.654137480 0.683149930 0.317335170 0.654076320 0.683644170 0.682987290 0.347168430 0.680343080 0.679639630 0.522457940 0.679838950 0.320287960 0.478741110 0.318893760 0.681014780 0.478803120 0.319816170 0.319517760 0.522429040 0.319810320 0.319472710 0.478808650 0.318947060 0.680937330 0.522421290 0.679887480 0.320296010 0.522362730 0.680400580 0.679692520 0.478839280 0.681513180 0.680818360 0.392029590 0.680920140 0.319318150 0.609171630 0.318209140 0.681629230 0.609259710 0.318869130 0.318490350 0.391973320 0.318928590 0.318722630 0.609252110 0.317963170 0.681970500 0.391967160 0.680730840 0.319286840 0.391908690 0.681173890 0.680576020 0.609275330 0.502372670 0.239222390 0.801809360 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 604 number of dos NEDOS = 301 number of ions NIONS = 241 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1127 max aug-charges IRDMAX= 1577 dimension x,y,z NGX = 150 NGY = 150 NGZ = 160 dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 320 support grid NGXF= 300 NGYF= 300 NGZF= 320 ions per type = 240 1 NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.11 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.23 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 50.02 50.02 53.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.215E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 961.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.41E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 127.94 863.41 Fermi-wavevector in a.u.,A,eV,Ry = 0.515194 0.973575 3.611319 0.265424 Thomas-Fermi vector in A = 1.530520 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 123 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 30834.47 direct lattice vectors reciprocal lattice vectors 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406 length of vectors 30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.23800474 0.50008965 0.32845997 0.23708160 0.50014702 0.67243231 0.76372452 0.49987859 0.67257006 0.76308534 0.50022211 0.32843738 0.49982971 0.76246409 0.67258345 0.49986707 0.23671185 0.32857816 0.49974440 0.76176270 0.32847396 0.49993432 0.23989625 0.67322880 0.24517830 0.50017444 0.45699726 0.24498171 0.50017414 0.54397069 0.75652569 0.49998356 0.54403351 0.75642027 0.50005505 0.45704735 0.49970111 0.75469880 0.54402787 0.49985158 0.24408929 0.45716859 0.49968541 0.75455448 0.45705983 0.49987255 0.24417800 0.54413623 0.24417951 0.50016090 0.58768140 0.24459164 0.50016548 0.41327437 0.75692501 0.50010245 0.41331349 0.75715786 0.49995538 0.58775522 0.49969712 0.75515127 0.41333338 0.49989098 0.24360603 0.58784460 0.49973815 0.75543515 0.58774623 0.49985629 0.24343042 0.41345464 0.54035951 0.75591885 0.65396686 0.54041368 0.24324238 0.34719259 0.45911703 0.75593046 0.34708767 0.45955602 0.24470445 0.65443314 0.24426924 0.45952424 0.34704789 0.24330942 0.54074636 0.65391603 0.75736530 0.45931291 0.65400726 0.75726960 0.54079675 0.34712044 0.45928558 0.24289588 0.34721579 0.45921321 0.75625798 0.65402730 0.54026676 0.24508230 0.65443021 0.54029339 0.75529811 0.34707968 0.75733936 0.54045736 0.65405290 0.75654424 0.45965380 0.34697042 0.24403901 0.54072853 0.34699356 0.24362326 0.45955745 0.65396905 0.53959376 0.75113356 0.52234710 0.53975115 0.24763519 0.47884060 0.45972755 0.75185021 0.47875675 0.45992525 0.24716152 0.52246044 0.24848826 0.46026982 0.47869625 0.24799672 0.54011704 0.52229676 0.75306760 0.46009207 0.52231592 0.75340142 0.53996851 0.47877927 0.45991561 0.24711347 0.47885792 0.45974040 0.75189125 0.52236170 0.53976186 0.24768038 0.52244693 0.53958811 0.75105881 0.47873835 0.75340389 0.53993894 0.52238931 0.75296388 0.46013615 0.47870733 0.24808335 0.54011895 0.47869037 0.24839604 0.46026407 0.52230455 0.53981568 0.75238900 0.39194568 0.53999856 0.24642222 0.60923425 0.45961021 0.75331603 0.60917668 0.45972251 0.24577737 0.39206003 0.24677730 0.46004516 0.60908505 0.24684217 0.54030972 0.39188025 0.75397771 0.46002801 0.39186582 0.75463077 0.54004917 0.60920542 0.45977279 0.24598417 0.60925523 0.45953617 0.75309898 0.39194726 0.53995834 0.24616389 0.39204532 0.53986040 0.75276669 0.60912813 0.75457139 0.54027705 0.39197460 0.75447221 0.45982463 0.60911821 0.24635167 0.54029824 0.60909019 0.24720904 0.46001872 0.39191179 0.58083219 0.74913157 0.67257555 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0.52245794 0.67983895 0.32028796 0.47874111 0.31889376 0.68101478 0.47880312 0.31981617 0.31951776 0.52242904 0.31981032 0.31947271 0.47880865 0.31894706 0.68093733 0.52242129 0.67988748 0.32029601 0.52236273 0.68040058 0.67969252 0.47883928 0.68151318 0.68081836 0.39202959 0.68092014 0.31931815 0.60917163 0.31820914 0.68162923 0.60925971 0.31886913 0.31849035 0.39197332 0.31892859 0.31872263 0.60925211 0.31796317 0.68197050 0.39196716 0.68073084 0.31928684 0.39190869 0.68117389 0.68057602 0.60927533 0.50237267 0.23922239 0.80180936 position of ions in cartesian coordinates (Angst): 7.29960538 15.33774957 10.76691782 7.27129267 15.33950910 22.04233112 23.42343103 15.33127636 22.04684657 23.40382738 15.34181211 10.76617732 15.32977721 23.38477364 22.04728549 15.33092304 7.25995244 10.77079208 15.32716075 23.36326201 10.76737641 15.33298559 7.35761799 22.06844006 7.51961846 15.34035007 14.98037018 7.51358905 15.34034087 17.83135922 23.20264291 15.33449579 17.83341846 23.19940968 15.33668838 14.98201213 15.32583304 23.14661220 17.83323358 15.33044796 7.48621852 14.98598638 15.32535152 23.14218590 14.98242123 15.33109111 7.48893926 17.83678562 7.48898557 15.33993480 19.26419629 7.50162560 15.34007527 13.54713385 23.21489006 15.33814214 13.54841620 23.22203157 15.33363150 19.26661611 15.32571067 23.16048945 13.54906820 15.33165636 7.47139694 19.26954599 15.32696906 23.16919605 19.26632142 15.33059241 7.46601098 13.55304310 16.57282617 23.18403113 21.43703367 16.57448757 7.46024379 11.38097310 14.08111931 23.18438721 11.37753382 14.09458313 7.50508548 21.45231833 7.49173759 14.09360844 11.37622983 7.46229991 16.58469086 21.43536746 23.22839375 14.08712695 21.43835798 23.22545863 16.58623632 11.37860802 14.08628874 7.44961664 11.38173360 14.08406915 23.19443225 21.43901489 16.56998153 7.51667414 21.45222228 16.57079827 23.16499303 11.37727191 23.22759817 16.57582723 21.43985406 23.20321184 14.09758205 11.37369037 7.48467644 16.58414402 11.37444890 7.47192538 14.09462699 21.43710546 16.54934062 23.03726629 17.12253794 16.55416777 7.59497128 15.69639487 14.09984396 23.05924594 15.69364627 14.10590742 7.58044382 17.12625322 7.62113493 14.11647538 15.69166307 7.60605940 16.56538962 17.12088779 23.09658329 14.11102379 17.12151586 23.10682155 16.56083420 15.69438447 14.10561176 7.57897012 15.69696262 14.10023807 23.06050464 17.12301653 16.55449625 7.59635725 17.12581037 16.54916733 23.03497370 15.69304311 23.10689731 16.55992729 17.12392158 23.09340220 14.11237572 15.69202628 7.60871634 16.56544820 15.69147033 7.61830655 14.11629903 17.12114315 16.55614691 23.07577063 12.84797939 16.56175584 7.55776949 19.97069872 14.09624514 23.10420264 19.96881157 14.09968938 7.53799194 12.85172778 7.56865979 14.10958506 19.96580794 7.57064935 16.57129911 12.84583459 23.12449637 14.10905907 12.84536158 23.14452572 16.56330804 19.96975367 14.10123147 7.54433449 19.97138644 14.09397433 23.09754572 12.84803118 16.56052229 7.54984651 12.85124559 16.55751847 23.08735438 19.96722010 23.14270453 16.57029712 12.84892739 23.13966268 14.10282140 19.96689492 7.55560572 16.57094702 19.96597643 7.58190126 14.10877414 12.84686848 17.81412327 22.97586525 22.04702653 17.81431587 7.67435045 10.77094320 12.83683741 22.99159620 10.76787565 12.86282379 7.71409540 22.06816340 7.69496713 12.85054874 10.76691847 7.66546044 17.82631091 22.04811450 23.01710597 12.84532595 22.04676986 23.02572486 17.82978858 10.76810216 12.84525694 7.65678942 10.77061802 12.84234482 22.99105672 22.04959550 17.80126855 7.73224192 22.06588978 17.81286488 22.95599508 10.76963397 23.01057050 17.81492467 22.05216184 22.98360697 12.85811472 10.76455897 7.68264638 17.82863478 10.76678997 7.67860898 12.85231472 22.04561240 17.74257108 22.74652297 17.83392425 17.74559054 7.89266503 14.98479745 12.90226725 22.78447893 14.98311551 12.91214023 7.86988090 17.83707769 7.91081554 12.92213559 14.98192822 7.88390169 17.76107521 17.83285628 22.79851812 12.91889101 17.83215086 22.81702686 17.75558252 14.98490595 12.91148942 7.86663939 14.98577692 12.90388908 22.78438201 17.83486406 17.74618983 7.89553145 17.83606708 17.74281582 22.74352804 14.98272936 22.81493363 17.75262317 17.83634407 22.79127448 12.92196966 14.98028332 7.88713584 17.76205389 14.98103857 7.90659565 12.92259625 17.83294479 17.74919978 22.76203156 13.54915769 17.75273941 7.87747755 19.26954205 12.89993143 22.80181515 19.26849441 12.90580933 7.84777795 13.55243044 7.88462919 12.91671712 19.26616309 7.86986342 17.76765515 13.54753835 22.80482909 12.91766789 13.54661265 22.82942398 17.75660567 19.26989051 12.90723917 7.85397881 19.27052873 12.89677610 22.80221263 13.54955596 17.75166197 7.87169227 13.55143655 17.74917770 22.76885349 19.26706618 22.83416494 17.76288689 13.55177582 22.81890785 12.91206693 19.26576121 7.86342579 17.76573828 19.26611032 7.89277575 12.91570409 13.54866205 18.93624042 22.40067854 21.44049163 18.93446524 8.25226035 11.37773640 11.70738031 22.43543869 11.37713358 11.73634751 8.25572913 21.44889052 8.26073785 11.72597461 11.37738664 8.23503363 18.95053510 21.43996748 22.43601345 11.72792277 21.43606633 22.45246330 18.94966806 11.38050172 11.72340017 8.22997768 11.37905744 11.71612617 22.42535899 21.44231584 18.92701458 8.27500400 21.44688668 18.93940035 22.39277335 11.37715685 22.43318322 18.93467073 21.44330252 22.41194884 11.73680787 11.37443218 8.23682598 18.95828694 11.37616591 8.25259159 11.73036011 21.43712087 18.87656979 22.27319163 17.12401271 18.87572085 8.37507622 15.69497844 11.76476449 22.32171126 15.69490174 11.77958608 8.34569743 17.12610506 8.37961385 11.78720727 15.69371379 8.34873345 18.89906440 17.12312699 22.31061608 11.79126920 17.12128968 22.33465400 18.88484149 15.69672988 11.77926895 8.34428477 15.69634832 11.76582475 22.32024002 17.12472535 18.87624070 8.37617022 17.12431461 18.87722644 22.27288002 15.69449789 22.33250312 18.88311140 17.12633419 22.30723410 11.79272235 15.69152737 8.34900212 18.89979710 15.69336829 8.37853702 11.78773816 17.12314797 18.89810166 22.31198673 12.84861073 18.89690860 8.33868504 19.97074657 11.75293385 22.35035643 19.97141922 11.76154169 8.30679805 12.85016942 8.33730918 11.77040348 19.96923345 8.31440544 18.91863707 12.84716514 22.33657640 11.77650129 12.84543665 22.36012237 18.89668747 19.97234460 11.76311077 8.31448273 19.97247965 11.74613768 22.35828217 12.84796628 18.89431883 8.33356223 12.84883659 18.89537449 22.31606768 19.96994478 22.37193461 18.90624823 12.85077585 22.35182246 11.77110061 19.96823694 8.31419535 18.91263710 19.96920165 8.34217161 11.76706321 12.84791940 20.05272135 21.81964980 22.04971187 20.04751788 8.84001533 10.76805495 10.58489695 21.86311471 10.76782156 10.61940990 8.84317066 22.03538504 8.83716271 10.60629909 10.76814051 8.81518796 20.06726721 22.05061659 21.84765366 10.61916240 22.05274828 21.86615288 20.06403214 10.77141064 10.61051192 8.81780227 10.76950416 10.59860675 21.84589596 22.05218086 20.04703544 8.85798427 22.03205820 20.06288692 21.82193503 10.77019221 21.84130190 20.04574792 22.05269222 21.82540595 10.62299247 10.76462715 8.80609707 20.08212744 10.76619600 8.83264410 10.61807729 22.05580895 19.92556077 21.63561355 17.83640537 19.91861893 9.02263432 14.98264708 10.71401213 21.68506340 14.98373013 10.73654354 8.99487552 17.83706654 9.01657914 10.73653097 14.98326695 8.98643943 19.94823510 17.83556096 21.65704636 10.75196687 17.83348140 21.67948760 19.92394968 14.98577167 10.73590315 8.99225967 14.98440638 10.71710980 21.68103950 17.83648535 19.91998313 9.02392246 17.83501779 19.92843425 21.63671828 14.98434771 21.67495089 19.92055451 17.83782409 21.65254768 10.75294218 14.98102316 8.98455660 19.95164254 14.98309092 9.01597433 10.73869566 17.83564815 19.94147114 21.65475838 13.55093600 19.93218580 9.00816452 19.26855538 10.70929171 21.69254566 19.27032845 10.72506407 8.97614075 13.55074260 8.99983670 10.72914471 19.26931128 8.96986413 19.96263436 13.54970544 21.66596305 10.74202703 13.54737544 21.68712933 19.93030174 19.27125809 10.72637644 8.98201221 19.27070443 10.70290315 21.70078239 13.55020960 19.92939054 9.00542293 13.54909639 19.93603857 21.65242255 19.27006031 21.69644167 19.93764414 13.55247469 21.67448839 10.73982738 19.26715141 8.97372303 19.95572901 19.26912378 9.00104724 10.72466137 13.54973134 20.95163084 20.93649519 21.44300127 20.94024920 9.72876813 11.37592269 9.68930995 20.97863639 11.37819270 9.71818177 9.72200693 21.44360278 9.71860655 9.70724454 11.37779934 9.70049193 20.96352712 21.44262659 20.95220835 9.73266966 21.44062177 20.96736669 20.94722018 11.38018114 20.86612226 20.84454745 17.12617127 20.85066060 9.82323173 15.69313359 9.78047162 20.88672330 15.69516627 9.80876193 9.79960970 17.12522393 9.80858251 9.79822802 15.69534755 9.78210633 20.88434791 17.12496989 20.85214901 9.82347863 17.12305029 20.86788579 20.84616959 15.69635160 20.90200923 20.88069910 12.85072996 20.88382069 9.79348766 19.96864603 9.75947432 20.90556848 19.97153329 9.77971622 9.76809903 12.84888543 9.78153986 9.77522306 19.97128417 9.75193042 20.91603523 12.84868350 20.87801486 9.79252738 12.84676686 20.89160321 20.87326653 19.97204532 15.40776979 7.33695070 26.28331082 -------------------------------------------------------------------------------------------------------- use serial FFT for orbitals x direction half grid k-point 1 : 0.0000 0.0000 0.0000 plane waves: 279924 maximum and minimum number of plane-waves per node : 279924 279924 maximum number of plane-waves: 279924 maximum index in each direction: IXMAX= 50 IYMAX= 50 IZMAX= 53 IXMIN= 0 IYMIN= -50 IZMIN= -53 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 210 to avoid them WARNING: aliasing errors must be expected set NGY to 210 to avoid them WARNING: aliasing errors must be expected set NGZ to 216 to avoid them 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 1533496. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17739. kBytes fftplans : 257402. kBytes grid : 549360. kBytes one-center: 370. kBytes wavefun : 678625. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX =101 NGY =101 NGZ =107 (NGX =300 NGY =300 NGZ =320) gives a total of ****** points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 961.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1064 Maximum index for augmentation-charges 348 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.057 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0749: real time 0.0749 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 5.2463: real time 5.2465 SETDIJ: cpu time 0.1411: real time 0.1411 EDDAV: cpu time 212.7089: real time 212.7169 -------------------------------------------- LOOP: cpu time 218.0973: real time 218.1054 eigenvalue-minimisations : 1448 total energy-change (2. order) : 0.1068944E+05 (-0.2729273E+05) number of electron 961.0000000 magnetization augmentation part 961.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -256231.17639203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3127.32279561 PAW double counting = 26047.42515864 -26184.09143052 entropy T*S EENTRO = -0.03454952 eigenvalues EBANDS = -3261.22083435 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 10689.43959846 eV energy without entropy = 10689.47414798 energy(sigma->0) = 10689.45111497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 284.1134: real time 284.1235 -------------------------------------------- LOOP: cpu time 284.1135: real time 284.1237 eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8780897E+04 (-0.8129821E+04) number of electron 961.0000000 magnetization augmentation part 961.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -256231.17639203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3127.32279561 PAW double counting = 26047.42515864 -26184.09143052 entropy T*S EENTRO = 0.02785121 eigenvalues EBANDS = -12042.18034306 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1908.54249047 eV energy without entropy = 1908.51463927 energy(sigma->0) = 1908.53320674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 263.9857: real time 263.9952 -------------------------------------------- LOOP: cpu time 263.9912: real time 264.0006 eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.3625927E+04 (-0.3493998E+04) number of electron 961.0000000 magnetization augmentation part 961.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -256231.17639203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3127.32279561 PAW double counting = 26047.42515864 -26184.09143052 entropy T*S EENTRO = 0.01224313 eigenvalues EBANDS = -15668.09156338 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1717.38433792 eV energy without entropy = -1717.39658105 energy(sigma->0) = -1717.38841896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 257.4151: real time 257.4246 -------------------------------------------- LOOP: cpu time 257.4096: real time 257.4191 eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4783997E+03 (-0.4359309E+03) number of electron 961.0000000 magnetization augmentation part 961.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -256231.17639203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3127.32279561 PAW double counting = 26047.42515864 -26184.09143052 entropy T*S EENTRO = -0.15346307 eigenvalues EBANDS = -16146.32551042 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2195.78399116 eV energy without entropy = -2195.63052809 energy(sigma->0) = -2195.73283680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 257.1546: real time 257.1636 CHARGE: cpu time 12.3544: real time 12.3575 MIXING: cpu time 0.2146: real time 0.2146 -------------------------------------------- LOOP: cpu time 269.7226: real time 269.7347 eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.2546562E+02 (-0.2375882E+02) number of electron 960.9998987 magnetization augmentation part 23.6819185 magnetization Broyden mixing: rms(total) = 0.67761E+01 rms(broyden)= 0.67740E+01 rms(prec ) = 0.69553E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -256231.17639203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3127.32279561 PAW double counting = 26047.42515864 -26184.09143052 entropy T*S EENTRO = -0.30921838 eigenvalues EBANDS = -16171.63537737 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2221.24961343 eV energy without entropy = -2220.94039504 energy(sigma->0) = -2221.14654063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 6.0154: real time 6.0156 SETDIJ: cpu time 0.1786: real time 0.1786 EDDAV: cpu time 240.8468: real time 240.8560 CHARGE: cpu time 19.5932: real time 19.5937 MIXING: cpu time 0.2392: real time 0.2392 -------------------------------------------- LOOP: cpu time 266.8732: real time 266.8832 eigenvalue-minimisations : 1368 total energy-change (2. order) : 0.1012975E+03 (-0.1062890E+02) number of electron 960.9998992 magnetization augmentation part 22.7219019 magnetization Broyden mixing: rms(total) = 0.40677E+01 rms(broyden)= 0.40671E+01 rms(prec ) = 0.41708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8125 1.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -257567.46400691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3184.09992683 PAW double counting = 47175.87069090 -47328.69495218 entropy T*S EENTRO = -0.17067879 eigenvalues EBANDS = -14774.80791568 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2119.95208520 eV energy without entropy = -2119.78140641 energy(sigma->0) = -2119.89519227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 5.5903: real time 5.5905 SETDIJ: cpu time 0.1098: real time 0.1098 EDDAV: cpu time 246.9028: real time 246.9157 CHARGE: cpu time 13.1185: real time 13.1188 MIXING: cpu time 0.1998: real time 0.1999 -------------------------------------------- LOOP: cpu time 265.9212: real time 265.9346 eigenvalue-minimisations : 1448 total energy-change (2. order) : 0.1702507E+02 (-0.1123266E+02) number of electron 960.9999079 magnetization augmentation part 21.9309876 magnetization Broyden mixing: rms(total) = 0.27161E+01 rms(broyden)= 0.27131E+01 rms(prec ) = 0.29540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 2.1508 0.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -258796.17844028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3242.47394802 PAW double counting = 78417.72222159 -78581.62210680 entropy T*S EENTRO = -0.06150862 eigenvalues EBANDS = -13576.47598240 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2102.92701785 eV energy without entropy = -2102.86550923 energy(sigma->0) = -2102.90651498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 8.7248: real time 8.7265 SETDIJ: cpu time 0.4145: real time 0.4145 EDDAV: cpu time 271.1117: real time 271.1219 CHARGE: cpu time 13.4423: real time 13.4426 MIXING: cpu time 0.2150: real time 0.2150 -------------------------------------------- LOOP: cpu time 293.9082: real time 293.9205 eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9053055E+01 (-0.3312487E+01) number of electron 960.9999104 magnetization augmentation part 21.7790081 magnetization Broyden mixing: rms(total) = 0.27333E+01 rms(broyden)= 0.27274E+01 rms(prec ) = 0.31766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0125 2.2156 0.5331 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259145.80684999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3256.58430262 PAW double counting = 88562.57422689 -88727.89656978 entropy T*S EENTRO = -0.11382621 eigenvalues EBANDS = -13230.43009704 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2093.87396289 eV energy without entropy = -2093.76013668 energy(sigma->0) = -2093.83602082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 5.4485: real time 5.4497 SETDIJ: cpu time 0.0867: real time 0.0867 EDDAV: cpu time 261.9874: real time 261.9975 CHARGE: cpu time 13.4276: real time 13.4279 MIXING: cpu time 0.2658: real time 0.2658 -------------------------------------------- LOOP: cpu time 281.2161: real time 281.2277 eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8826071E+01 (-0.1991864E+01) number of electron 960.9999040 magnetization augmentation part 21.5744047 magnetization Broyden mixing: rms(total) = 0.18976E+01 rms(broyden)= 0.18902E+01 rms(prec ) = 0.22304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 2.2586 0.5433 0.5433 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259221.85039954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3258.86515380 PAW double counting = 90768.61877200 -90933.78125505 entropy T*S EENTRO = -0.05802777 eigenvalues EBANDS = -13148.05698568 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2085.04789162 eV energy without entropy = -2084.98986385 energy(sigma->0) = -2085.02854903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 5.3663: real time 5.3665 SETDIJ: cpu time 0.1270: real time 0.1270 EDDAV: cpu time 260.2884: real time 260.2982 CHARGE: cpu time 13.2645: real time 13.2649 MIXING: cpu time 0.2366: real time 0.2366 -------------------------------------------- LOOP: cpu time 279.2828: real time 279.2932 eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1433734E+01 (-0.1986008E+01) number of electron 960.9999078 magnetization augmentation part 21.4348905 magnetization Broyden mixing: rms(total) = 0.15301E+01 rms(broyden)= 0.15240E+01 rms(prec ) = 0.17313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 2.3187 1.2648 0.5422 0.2643 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259275.40520825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3259.96496309 PAW double counting = 92562.93753549 -92727.56162169 entropy T*S EENTRO = -0.02724504 eigenvalues EBANDS = -13094.73743205 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2083.61415783 eV energy without entropy = -2083.58691279 energy(sigma->0) = -2083.60507615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 5.0475: real time 5.0477 SETDIJ: cpu time 0.0945: real time 0.0945 EDDAV: cpu time 257.7407: real time 257.7503 CHARGE: cpu time 18.8187: real time 18.8191 MIXING: cpu time 0.2545: real time 0.2545 -------------------------------------------- LOOP: cpu time 281.9558: real time 281.9661 eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7636933E+00 (-0.1214568E+01) number of electron 960.9999035 magnetization augmentation part 21.4221187 magnetization Broyden mixing: rms(total) = 0.13351E+01 rms(broyden)= 0.13312E+01 rms(prec ) = 0.15276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8599 2.3456 1.6158 0.4100 0.4100 0.2281 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259313.73708933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3260.47217964 PAW double counting = 95505.70428800 -95668.55294352 entropy T*S EENTRO = 0.04787017 eigenvalues EBANDS = -13057.99962012 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2082.85046454 eV energy without entropy = -2082.89833471 energy(sigma->0) = -2082.86642126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 5.2275: real time 5.2286 SETDIJ: cpu time 0.0891: real time 0.0891 EDDAV: cpu time 252.4569: real time 252.4664 CHARGE: cpu time 16.0336: real time 16.0340 MIXING: cpu time 0.2764: real time 0.2764 -------------------------------------------- LOOP: cpu time 274.0834: real time 274.0944 eigenvalue-minimisations : 1448 total energy-change (2. order) : 0.1423383E+01 (-0.8419098E+00) number of electron 960.9999059 magnetization augmentation part 21.4262521 magnetization Broyden mixing: rms(total) = 0.84198E+00 rms(broyden)= 0.83744E+00 rms(prec ) = 0.97439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 2.3427 1.7886 0.5523 0.5523 0.2516 0.1794 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259321.55231525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3260.43510313 PAW double counting = 96571.29980725 -96733.29175428 entropy T*S EENTRO = 0.01536403 eigenvalues EBANDS = -13049.54813736 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2081.42708185 eV energy without entropy = -2081.44244588 energy(sigma->0) = -2081.43220319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 5.4160: real time 5.4163 SETDIJ: cpu time 0.1193: real time 0.1193 EDDAV: cpu time 247.3784: real time 247.3872 CHARGE: cpu time 20.3339: real time 20.3344 MIXING: cpu time 0.2915: real time 0.2915 -------------------------------------------- LOOP: cpu time 273.5391: real time 273.5487 eigenvalue-minimisations : 1456 total energy-change (2. order) : 0.1731326E+00 (-0.2524434E+00) number of electron 960.9999062 magnetization augmentation part 21.4655231 magnetization Broyden mixing: rms(total) = 0.88992E+00 rms(broyden)= 0.88762E+00 rms(prec ) = 0.10020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7765 2.3340 1.8211 0.6487 0.6487 0.2404 0.2146 0.1410 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259331.89798166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3260.36904696 PAW double counting = 97097.27654194 -97258.70267059 entropy T*S EENTRO = 0.07086512 eigenvalues EBANDS = -13039.58460160 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2081.25394920 eV energy without entropy = -2081.32481432 energy(sigma->0) = -2081.27757091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 5.3675: real time 5.3679 SETDIJ: cpu time 0.1326: real time 0.1326 EDDAV: cpu time 246.3957: real time 246.4052 CHARGE: cpu time 17.4849: real time 17.4853 MIXING: cpu time 0.2835: real time 0.2835 -------------------------------------------- LOOP: cpu time 269.6642: real time 269.6746 eigenvalue-minimisations : 1416 total energy-change (2. order) : 0.4679230E+00 (-0.1845779E+00) number of electron 960.9999076 magnetization augmentation part 21.4129834 magnetization Broyden mixing: rms(total) = 0.53055E+00 rms(broyden)= 0.52878E+00 rms(prec ) = 0.60456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 2.2869 1.9970 0.7054 0.5536 0.3415 0.2210 0.2210 0.1548 0.1363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259350.33832902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3260.52033499 PAW double counting = 97288.17755741 -97449.36931439 entropy T*S EENTRO = 0.13690640 eigenvalues EBANDS = -13021.12803219 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.78602617 eV energy without entropy = -2080.92293257 energy(sigma->0) = -2080.83166164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 5.0765: real time 5.0767 SETDIJ: cpu time 0.1163: real time 0.1164 EDDAV: cpu time 256.8121: real time 256.8212 CHARGE: cpu time 12.8306: real time 12.8309 MIXING: cpu time 0.3321: real time 0.3321 -------------------------------------------- LOOP: cpu time 275.1676: real time 275.1773 eigenvalue-minimisations : 1464 total energy-change (2. order) : 0.1655778E+00 (-0.1709770E+00) number of electron 960.9999058 magnetization augmentation part 21.4542447 magnetization Broyden mixing: rms(total) = 0.50643E+00 rms(broyden)= 0.50531E+00 rms(prec ) = 0.57003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7414 2.2521 1.8797 1.3208 0.5266 0.5266 0.2354 0.2354 0.1661 0.1481 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259355.96299281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3260.52000405 PAW double counting = 97447.29861493 -97608.22572011 entropy T*S EENTRO = 0.06769308 eigenvalues EBANDS = -13015.53289811 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62044834 eV energy without entropy = -2080.68814142 energy(sigma->0) = -2080.64301270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 5.3562: real time 5.3564 SETDIJ: cpu time 0.7063: real time 0.7063 EDDAV: cpu time 256.2468: real time 256.2573 CHARGE: cpu time 12.7517: real time 12.7520 MIXING: cpu time 0.3678: real time 0.3678 -------------------------------------------- LOOP: cpu time 275.4288: real time 275.4399 eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1789152E+00 (-0.1824389E+00) number of electron 960.9999059 magnetization augmentation part 21.3960316 magnetization Broyden mixing: rms(total) = 0.53175E+00 rms(broyden)= 0.53083E+00 rms(prec ) = 0.60281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7275 2.1240 2.1240 1.4642 0.5893 0.5893 0.2542 0.2542 0.1964 0.1527 0.1404 0.1134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259386.00343506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3260.93534559 PAW double counting = 97435.51343430 -97596.38858991 entropy T*S EENTRO = 0.14775874 eigenvalues EBANDS = -12986.21872779 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.79936351 eV energy without entropy = -2080.94712224 energy(sigma->0) = -2080.84861642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 5.1406: real time 5.1418 SETDIJ: cpu time 0.1272: real time 0.1272 EDDAV: cpu time 251.0540: real time 251.0626 CHARGE: cpu time 15.4288: real time 15.4294 MIXING: cpu time 0.3968: real time 0.3968 -------------------------------------------- LOOP: cpu time 272.1475: real time 272.1579 eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1840968E+00 (-0.4769335E-01) number of electron 960.9999058 magnetization augmentation part 21.3926136 magnetization Broyden mixing: rms(total) = 0.45318E+00 rms(broyden)= 0.45270E+00 rms(prec ) = 0.50573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 2.1565 2.1565 1.0802 1.0802 0.4504 0.4504 0.2391 0.2391 0.1799 0.1500 0.1440 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259404.81335416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3261.23062702 PAW double counting = 97456.96337224 -97617.71480373 entropy T*S EENTRO = 0.15639710 eigenvalues EBANDS = -12967.65235586 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.61526676 eV energy without entropy = -2080.77166386 energy(sigma->0) = -2080.66739912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 6.7152: real time 6.7155 SETDIJ: cpu time 0.1149: real time 0.1149 EDDAV: cpu time 264.2035: real time 264.2129 CHARGE: cpu time 12.7877: real time 12.7880 MIXING: cpu time 1.1189: real time 1.1189 -------------------------------------------- LOOP: cpu time 284.9401: real time 284.9501 eigenvalue-minimisations : 1544 total energy-change (2. order) : 0.1265101E+00 (-0.3106602E-01) number of electron 960.9999061 magnetization augmentation part 21.4299929 magnetization Broyden mixing: rms(total) = 0.26166E+00 rms(broyden)= 0.26070E+00 rms(prec ) = 0.30167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.1568 2.1568 1.1948 1.1948 0.5184 0.5184 0.2436 0.2436 0.2023 0.1531 0.1391 0.1259 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259409.83658402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3261.35517558 PAW double counting = 97437.75140469 -97598.47706417 entropy T*S EENTRO = 0.08197735 eigenvalues EBANDS = -12962.57851673 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.48875668 eV energy without entropy = -2080.57073403 energy(sigma->0) = -2080.51608246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 10.4233: real time 10.4243 SETDIJ: cpu time 0.9152: real time 0.9152 EDDAV: cpu time 241.8159: real time 241.8245 CHARGE: cpu time 16.6330: real time 16.6334 MIXING: cpu time 0.3952: real time 0.3952 -------------------------------------------- LOOP: cpu time 270.1826: real time 270.1927 eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.6822157E-02 (-0.2231285E-01) number of electron 960.9999065 magnetization augmentation part 21.4343627 magnetization Broyden mixing: rms(total) = 0.31386E+00 rms(broyden)= 0.31345E+00 rms(prec ) = 0.35095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6880 2.1950 2.1950 1.3107 1.2769 0.5759 0.5759 0.2661 0.2661 0.2201 0.1796 0.1561 0.1561 0.1379 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259424.27789338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3261.58353966 PAW double counting = 97404.88435148 -97565.59083468 entropy T*S EENTRO = 0.09198591 eigenvalues EBANDS = -12948.40157846 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.49557884 eV energy without entropy = -2080.58756475 energy(sigma->0) = -2080.52624081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 5.6410: real time 5.6416 SETDIJ: cpu time 0.0959: real time 0.0959 EDDAV: cpu time 240.5224: real time 240.5311 CHARGE: cpu time 19.9979: real time 19.9984 MIXING: cpu time 0.3597: real time 0.3597 -------------------------------------------- LOOP: cpu time 266.6169: real time 266.6266 eigenvalue-minimisations : 1336 total energy-change (2. order) : 0.4043492E-01 (-0.1504477E-01) number of electron 960.9999063 magnetization augmentation part 21.4165739 magnetization Broyden mixing: rms(total) = 0.14621E+00 rms(broyden)= 0.14572E+00 rms(prec ) = 0.17133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 2.2766 2.2766 1.6331 1.0519 0.6905 0.5025 0.3467 0.2461 0.2461 0.2066 0.1208 0.1507 0.1507 0.1460 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259447.04323690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3261.92642130 PAW double counting = 97369.66162079 -97530.32945592 entropy T*S EENTRO = 0.09228050 eigenvalues EBANDS = -12925.97762431 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.45514392 eV energy without entropy = -2080.54742442 energy(sigma->0) = -2080.48590409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 4.8318: real time 4.8319 SETDIJ: cpu time 0.1254: real time 0.1254 EDDAV: cpu time 229.5873: real time 229.5959 CHARGE: cpu time 13.2418: real time 13.2423 MIXING: cpu time 0.5100: real time 0.5100 -------------------------------------------- LOOP: cpu time 248.2962: real time 248.3055 eigenvalue-minimisations : 1336 total energy-change (2. order) : 0.1014249E-01 (-0.8058809E-02) number of electron 960.9999061 magnetization augmentation part 21.4062792 magnetization Broyden mixing: rms(total) = 0.76165E-01 rms(broyden)= 0.75592E-01 rms(prec ) = 0.92921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6895 2.3647 2.3647 1.6702 0.9440 0.9440 0.5240 0.5240 0.2822 0.2822 0.2160 0.2160 0.1522 0.1522 0.1465 0.1199 0.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259464.46126110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3262.18571339 PAW double counting = 97343.82093489 -97504.46070381 entropy T*S EENTRO = 0.10103097 eigenvalues EBANDS = -12908.84556640 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.44500143 eV energy without entropy = -2080.54603240 energy(sigma->0) = -2080.47867842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 4.9183: real time 4.9185 SETDIJ: cpu time 0.0964: real time 0.0964 EDDAV: cpu time 243.3657: real time 243.3755 CHARGE: cpu time 13.0146: real time 13.0151 MIXING: cpu time 0.5246: real time 0.5246 -------------------------------------------- LOOP: cpu time 261.9195: real time 261.9300 eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.1806919E-01 (-0.3749152E-02) number of electron 960.9999060 magnetization augmentation part 21.4047995 magnetization Broyden mixing: rms(total) = 0.96811E-01 rms(broyden)= 0.96611E-01 rms(prec ) = 0.11319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 2.5145 2.5145 1.7149 1.1433 1.1433 0.5664 0.5664 0.2820 0.2820 0.2214 0.2214 0.1664 0.1546 0.1546 0.1416 0.1289 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259485.13076464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3262.48214973 PAW double counting = 97318.27545973 -97478.88738699 entropy T*S EENTRO = 0.09455150 eigenvalues EBANDS = -12888.51193058 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.46307062 eV energy without entropy = -2080.55762213 energy(sigma->0) = -2080.49458779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 5.0481: real time 5.0491 SETDIJ: cpu time 0.1082: real time 0.1082 EDDAV: cpu time 236.1194: real time 236.1285 CHARGE: cpu time 12.8229: real time 12.8240 MIXING: cpu time 1.0229: real time 1.0229 -------------------------------------------- LOOP: cpu time 255.1215: real time 255.1328 eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.9894011E-02 (-0.2633233E-02) number of electron 960.9999060 magnetization augmentation part 21.4032423 magnetization Broyden mixing: rms(total) = 0.51299E-01 rms(broyden)= 0.51065E-01 rms(prec ) = 0.62617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 2.5815 2.5815 1.7139 1.2179 1.2179 0.5722 0.5722 0.3338 0.3338 0.2682 0.2189 0.2189 0.1580 0.1537 0.1537 0.1420 0.1292 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259511.50955825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3262.85117114 PAW double counting = 97284.43772967 -97445.01728655 entropy T*S EENTRO = 0.08869222 eigenvalues EBANDS = -12862.53856350 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.47296463 eV energy without entropy = -2080.56165685 energy(sigma->0) = -2080.50252871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 5.1444: real time 5.1445 SETDIJ: cpu time 0.1238: real time 0.1238 EDDAV: cpu time 240.7139: real time 240.7231 CHARGE: cpu time 16.9675: real time 16.9678 MIXING: cpu time 0.5145: real time 0.5145 -------------------------------------------- LOOP: cpu time 263.4640: real time 263.4737 eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.1808893E-01 (-0.1708665E-02) number of electron 960.9999060 magnetization augmentation part 21.3982701 magnetization Broyden mixing: rms(total) = 0.74499E-01 rms(broyden)= 0.74381E-01 rms(prec ) = 0.85618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7412 2.7355 2.7355 1.7432 1.7432 0.9728 0.9728 0.5640 0.5640 0.3088 0.2702 0.2202 0.2202 0.1861 0.1526 0.1526 0.1457 0.1457 0.1203 0.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259526.68366767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.03683046 PAW double counting = 97267.51398842 -97428.08148976 entropy T*S EENTRO = 0.09454619 eigenvalues EBANDS = -12847.58611183 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.49105356 eV energy without entropy = -2080.58559975 energy(sigma->0) = -2080.52256896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 4.9824: real time 4.9834 SETDIJ: cpu time 0.0922: real time 0.0922 EDDAV: cpu time 230.4341: real time 230.4425 CHARGE: cpu time 12.7802: real time 12.7804 MIXING: cpu time 0.5069: real time 0.5069 -------------------------------------------- LOOP: cpu time 248.7958: real time 248.8054 eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.3058474E-01 (-0.2134145E-02) number of electron 960.9999061 magnetization augmentation part 21.4024633 magnetization Broyden mixing: rms(total) = 0.62058E-01 rms(broyden)= 0.61925E-01 rms(prec ) = 0.71566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 3.0819 2.6432 1.6814 1.6814 1.2628 0.7356 0.7356 0.4899 0.3596 0.2527 0.2527 0.2132 0.2132 0.1784 0.1201 0.1548 0.1548 0.1290 0.1412 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259554.05105481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.34224615 PAW double counting = 97236.03395748 -97396.58148380 entropy T*S EENTRO = 0.08314242 eigenvalues EBANDS = -12820.56329637 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.52163830 eV energy without entropy = -2080.60478072 energy(sigma->0) = -2080.54935244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 4.9419: real time 4.9420 SETDIJ: cpu time 0.1151: real time 0.1151 EDDAV: cpu time 231.5512: real time 231.5597 CHARGE: cpu time 22.1919: real time 22.1925 MIXING: cpu time 0.6269: real time 0.6269 -------------------------------------------- LOOP: cpu time 259.4269: real time 259.4361 eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1334459E-01 (-0.1757719E-02) number of electron 960.9999061 magnetization augmentation part 21.3911721 magnetization Broyden mixing: rms(total) = 0.91776E-01 rms(broyden)= 0.91683E-01 rms(prec ) = 0.10309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7673 3.5900 2.5374 1.8649 1.8649 1.1140 0.9275 0.9275 0.5507 0.5507 0.2873 0.2873 0.2210 0.2210 0.1921 0.1553 0.1553 0.1509 0.1401 0.1196 0.1276 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259564.57110034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.45445666 PAW double counting = 97223.77983010 -97384.32349456 entropy T*S EENTRO = 0.10060159 eigenvalues EBANDS = -12810.19012697 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.53498289 eV energy without entropy = -2080.63558448 energy(sigma->0) = -2080.56851675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 5.1702: real time 5.1704 SETDIJ: cpu time 0.0935: real time 0.0935 EDDAV: cpu time 229.9052: real time 229.9137 CHARGE: cpu time 20.7659: real time 20.7667 MIXING: cpu time 0.7555: real time 0.7555 -------------------------------------------- LOOP: cpu time 256.6904: real time 256.6999 eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.1927659E-01 (-0.1064175E-02) number of electron 960.9999061 magnetization augmentation part 21.3929585 magnetization Broyden mixing: rms(total) = 0.57212E-01 rms(broyden)= 0.57143E-01 rms(prec ) = 0.64861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7954 4.3063 2.4639 1.9944 1.9944 1.0996 1.0798 1.0798 0.5615 0.5615 0.2959 0.2789 0.2210 0.2210 0.1994 0.1632 0.1579 0.1579 0.1458 0.1406 0.1197 0.1285 0.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259578.86933463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.57035520 PAW double counting = 97202.90239734 -97363.44428589 entropy T*S EENTRO = 0.09347653 eigenvalues EBANDS = -12796.02171866 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.55425948 eV energy without entropy = -2080.64773601 energy(sigma->0) = -2080.58541832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 5.2236: real time 5.2248 SETDIJ: cpu time 0.0833: real time 0.0833 EDDAV: cpu time 233.0782: real time 233.0861 CHARGE: cpu time 21.9713: real time 21.9717 MIXING: cpu time 0.6923: real time 0.6923 -------------------------------------------- LOOP: cpu time 261.0487: real time 261.0582 eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.1223066E-01 (-0.6364871E-03) number of electron 960.9999061 magnetization augmentation part 21.3927889 magnetization Broyden mixing: rms(total) = 0.25022E-01 rms(broyden)= 0.24918E-01 rms(prec ) = 0.28604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8001 4.6055 2.4683 2.0406 2.0406 1.1445 1.1445 1.0046 0.5690 0.5690 0.4583 0.3054 0.2763 0.2209 0.2209 0.1985 0.1636 0.1565 0.1565 0.1451 0.1409 0.1195 0.1269 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259590.28837848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.65678274 PAW double counting = 97186.12293211 -97346.66549780 entropy T*S EENTRO = 0.09147593 eigenvalues EBANDS = -12784.69865526 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.56649014 eV energy without entropy = -2080.65796606 energy(sigma->0) = -2080.59698211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 5.0051: real time 5.0053 SETDIJ: cpu time 0.1186: real time 0.1186 EDDAV: cpu time 237.5116: real time 237.5201 CHARGE: cpu time 13.1563: real time 13.1566 MIXING: cpu time 0.7505: real time 0.7505 -------------------------------------------- LOOP: cpu time 256.5420: real time 256.5511 eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.8473398E-02 (-0.2275131E-03) number of electron 960.9999061 magnetization augmentation part 21.3935865 magnetization Broyden mixing: rms(total) = 0.21404E-01 rms(broyden)= 0.21331E-01 rms(prec ) = 0.25187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 5.3966 2.4685 2.0947 2.0947 1.2652 1.2652 0.9557 0.9557 0.5604 0.5604 0.3023 0.2758 0.2207 0.2207 0.2011 0.1735 0.1565 0.1565 0.1528 0.1413 0.1413 0.1195 0.1269 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259594.33579491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.66984989 PAW double counting = 97182.07331924 -97342.61531730 entropy T*S EENTRO = 0.08900964 eigenvalues EBANDS = -12780.67088072 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.57496353 eV energy without entropy = -2080.66397317 energy(sigma->0) = -2080.60463341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 5.5000: real time 5.5001 SETDIJ: cpu time 0.7268: real time 0.7268 EDDAV: cpu time 234.8301: real time 234.8408 CHARGE: cpu time 18.2986: real time 18.2991 MIXING: cpu time 0.6835: real time 0.6835 -------------------------------------------- LOOP: cpu time 260.0389: real time 260.0504 eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.1117760E-01 (-0.1712943E-03) number of electron 960.9999062 magnetization augmentation part 21.3930630 magnetization Broyden mixing: rms(total) = 0.10859E-01 rms(broyden)= 0.10787E-01 rms(prec ) = 0.13027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8390 5.6274 2.5146 2.1542 2.1542 1.3318 1.3318 0.9389 0.9389 0.5593 0.5593 0.3487 0.3055 0.2777 0.2211 0.2211 0.2008 0.1729 0.1561 0.1561 0.1510 0.1405 0.1405 0.1195 0.1269 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259600.79388861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.68906734 PAW double counting = 97175.96188178 -97336.50285780 entropy T*S EENTRO = 0.08963998 eigenvalues EBANDS = -12774.24483446 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.58614114 eV energy without entropy = -2080.67578112 energy(sigma->0) = -2080.61602113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 4.8649: real time 4.8651 SETDIJ: cpu time 0.1016: real time 0.1016 EDDAV: cpu time 243.3692: real time 243.3787 CHARGE: cpu time 13.7008: real time 13.7011 MIXING: cpu time 0.7331: real time 0.7331 -------------------------------------------- LOOP: cpu time 262.7696: real time 262.7796 eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.6435345E-02 (-0.1008302E-03) number of electron 960.9999062 magnetization augmentation part 21.3945045 magnetization Broyden mixing: rms(total) = 0.28216E-01 rms(broyden)= 0.28191E-01 rms(prec ) = 0.31664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 6.3316 2.6490 2.2050 2.2050 1.4005 1.4005 1.0466 1.0466 0.7981 0.5613 0.5613 0.3023 0.2764 0.2206 0.2206 0.2027 0.1792 0.1576 0.1576 0.1594 0.1432 0.1432 0.1406 0.1195 0.1267 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259602.58551016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.68126940 PAW double counting = 97176.34173803 -97336.88265937 entropy T*S EENTRO = 0.08681276 eigenvalues EBANDS = -12772.44907778 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.59257648 eV energy without entropy = -2080.67938924 energy(sigma->0) = -2080.62151407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 5.0630: real time 5.0655 SETDIJ: cpu time 0.1154: real time 0.1154 EDDAV: cpu time 231.1874: real time 231.1963 CHARGE: cpu time 13.3633: real time 13.3637 MIXING: cpu time 0.8394: real time 0.8394 -------------------------------------------- LOOP: cpu time 250.5685: real time 250.5804 eigenvalue-minimisations : 1316 total energy-change (2. order) :-0.1040058E-01 (-0.7074577E-04) number of electron 960.9999062 magnetization augmentation part 21.3932306 magnetization Broyden mixing: rms(total) = 0.10823E-01 rms(broyden)= 0.10798E-01 rms(prec ) = 0.12207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 6.5665 2.7340 2.2000 2.2000 1.4574 1.4574 1.0490 1.0490 0.8306 0.5623 0.5623 0.3134 0.2806 0.2806 0.2208 0.2208 0.2015 0.1768 0.1575 0.1575 0.1612 0.1450 0.1422 0.1396 0.1195 0.1267 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259606.07971724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.66881543 PAW double counting = 97178.21207459 -97338.75287993 entropy T*S EENTRO = 0.08775216 eigenvalues EBANDS = -12768.95387270 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.60297706 eV energy without entropy = -2080.69072922 energy(sigma->0) = -2080.63222778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 7.3846: real time 7.3850 SETDIJ: cpu time 0.1160: real time 0.1160 EDDAV: cpu time 233.4190: real time 233.4276 CHARGE: cpu time 13.0844: real time 13.0846 MIXING: cpu time 1.0319: real time 1.0320 -------------------------------------------- LOOP: cpu time 255.0360: real time 255.0453 eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.3477747E-02 (-0.2319378E-04) number of electron 960.9999062 magnetization augmentation part 21.3932245 magnetization Broyden mixing: rms(total) = 0.11768E-01 rms(broyden)= 0.11754E-01 rms(prec ) = 0.13262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 7.1528 2.9791 2.2888 2.0346 2.0346 1.1947 1.1947 0.9991 0.9991 0.8261 0.5579 0.5579 0.3009 0.2776 0.2207 0.2207 0.2028 0.1875 0.1725 0.1569 0.1569 0.1558 0.1195 0.1426 0.1426 0.1394 0.1267 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259606.88424534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.66339714 PAW double counting = 97178.85419093 -97339.39539464 entropy T*S EENTRO = 0.08734552 eigenvalues EBANDS = -12768.14659903 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.60645481 eV energy without entropy = -2080.69380033 energy(sigma->0) = -2080.63556998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 5.6017: real time 5.6019 SETDIJ: cpu time 0.1308: real time 0.1308 EDDAV: cpu time 207.7401: real time 207.7476 CHARGE: cpu time 13.0758: real time 13.0761 MIXING: cpu time 0.9484: real time 0.9485 -------------------------------------------- LOOP: cpu time 227.4969: real time 227.5049 eigenvalue-minimisations : 1108 total energy-change (2. order) :-0.6609884E-02 (-0.3014873E-04) number of electron 960.9999062 magnetization augmentation part 21.3925880 magnetization Broyden mixing: rms(total) = 0.47990E-02 rms(broyden)= 0.47799E-02 rms(prec ) = 0.55450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 7.3104 3.1165 2.3016 2.0444 2.0444 1.1195 1.1195 1.0695 1.0695 0.8837 0.5574 0.5574 0.2964 0.2917 0.2763 0.2206 0.2206 0.2025 0.1862 0.1657 0.1576 0.1576 0.1572 0.1195 0.1430 0.1430 0.1394 0.1267 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.27423810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.65306001 PAW double counting = 97178.98219553 -97339.52484376 entropy T*S EENTRO = 0.08807825 eigenvalues EBANDS = -12766.75216725 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.61306469 eV energy without entropy = -2080.70114294 energy(sigma->0) = -2080.64242411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 5.0226: real time 5.0232 SETDIJ: cpu time 0.1099: real time 0.1099 EDDAV: cpu time 212.7993: real time 212.8104 CHARGE: cpu time 12.4787: real time 12.4790 MIXING: cpu time 0.9975: real time 0.9975 -------------------------------------------- LOOP: cpu time 231.4080: real time 231.4200 eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.1769805E-02 (-0.9764133E-05) number of electron 960.9999062 magnetization augmentation part 21.3928924 magnetization Broyden mixing: rms(total) = 0.76101E-02 rms(broyden)= 0.76023E-02 rms(prec ) = 0.85428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 7.6952 3.4627 2.2702 2.1650 2.1650 1.3558 1.3558 1.0284 1.0284 0.8294 0.8294 0.5580 0.5580 0.3011 0.2775 0.2207 0.2207 0.2031 0.1912 0.1743 0.1571 0.1571 0.1621 0.1551 0.1195 0.1267 0.1267 0.1426 0.1426 0.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.48878711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.64816130 PAW double counting = 97179.14056678 -97339.68335437 entropy T*S EENTRO = 0.08737881 eigenvalues EBANDS = -12766.53365054 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.61483450 eV energy without entropy = -2080.70221331 energy(sigma->0) = -2080.64396077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 5.2010: real time 5.2014 SETDIJ: cpu time 0.0859: real time 0.0859 EDDAV: cpu time 203.5272: real time 203.5364 CHARGE: cpu time 15.7778: real time 15.7782 MIXING: cpu time 1.0003: real time 1.0003 -------------------------------------------- LOOP: cpu time 225.5922: real time 225.6023 eigenvalue-minimisations : 1092 total energy-change (2. order) :-0.3679244E-02 (-0.1719515E-04) number of electron 960.9999061 magnetization augmentation part 21.3923645 magnetization Broyden mixing: rms(total) = 0.37461E-02 rms(broyden)= 0.37294E-02 rms(prec ) = 0.42247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 7.8769 3.6885 2.2491 2.1726 2.1726 1.3886 1.3886 1.0233 1.0233 0.9611 0.8315 0.5586 0.5586 0.3013 0.2771 0.2336 0.2206 0.2206 0.2010 0.1897 0.1725 0.1571 0.1571 0.1572 0.1572 0.1195 0.1267 0.1267 0.1425 0.1425 0.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.83655233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.63670603 PAW double counting = 97179.51629867 -97340.05868953 entropy T*S EENTRO = 0.08799195 eigenvalues EBANDS = -12766.17911916 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.61851374 eV energy without entropy = -2080.70650569 energy(sigma->0) = -2080.64784439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 5.4637: real time 5.4639 SETDIJ: cpu time 0.1093: real time 0.1093 EDDAV: cpu time 196.5870: real time 196.5940 CHARGE: cpu time 13.6027: real time 13.6030 MIXING: cpu time 1.0855: real time 1.0856 -------------------------------------------- LOOP: cpu time 216.8482: real time 216.8558 eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1061596E-02 (-0.4442103E-05) number of electron 960.9999061 magnetization augmentation part 21.3925455 magnetization Broyden mixing: rms(total) = 0.22460E-02 rms(broyden)= 0.22359E-02 rms(prec ) = 0.25877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 8.3124 4.2256 2.2480 2.2480 2.1995 1.7815 1.1930 1.1930 1.0301 1.0301 0.9321 0.7614 0.5573 0.5573 0.3010 0.2776 0.2207 0.2207 0.2033 0.1979 0.1835 0.1195 0.1267 0.1267 0.1700 0.1571 0.1571 0.1394 0.1424 0.1424 0.1562 0.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.88041936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.63243699 PAW double counting = 97179.64564693 -97340.18779077 entropy T*S EENTRO = 0.08757291 eigenvalues EBANDS = -12766.13187266 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.61957534 eV energy without entropy = -2080.70714825 energy(sigma->0) = -2080.64876631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 6.0629: real time 6.0668 SETDIJ: cpu time 0.1184: real time 0.1184 EDDAV: cpu time 202.2655: real time 202.2729 CHARGE: cpu time 12.9990: real time 12.9992 MIXING: cpu time 1.0828: real time 1.0829 -------------------------------------------- LOOP: cpu time 222.5285: real time 222.5402 eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1829928E-02 (-0.7094434E-05) number of electron 960.9999061 magnetization augmentation part 21.3925505 magnetization Broyden mixing: rms(total) = 0.30851E-02 rms(broyden)= 0.30789E-02 rms(prec ) = 0.35230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9948 8.6515 4.6354 2.3430 2.3430 2.0644 2.0644 1.1938 1.1938 1.0280 1.0280 1.0308 0.7700 0.5577 0.5577 0.3010 0.2776 0.2207 0.2207 0.2046 0.2003 0.1873 0.1741 0.1195 0.1267 0.1267 0.1572 0.1572 0.1622 0.1393 0.1421 0.1421 0.1553 0.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.87070543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62607991 PAW double counting = 97179.66071585 -97340.20210854 entropy T*S EENTRO = 0.08760201 eigenvalues EBANDS = -12766.13783969 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62140526 eV energy without entropy = -2080.70900727 energy(sigma->0) = -2080.65060593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 5.1846: real time 5.1847 SETDIJ: cpu time 0.0942: real time 0.0942 EDDAV: cpu time 177.7135: real time 177.7203 CHARGE: cpu time 13.9828: real time 13.9834 MIXING: cpu time 1.1495: real time 1.1496 -------------------------------------------- LOOP: cpu time 198.1246: real time 198.1321 eigenvalue-minimisations : 904 total energy-change (2. order) :-0.6056944E-03 (-0.2514777E-05) number of electron 960.9999061 magnetization augmentation part 21.3924182 magnetization Broyden mixing: rms(total) = 0.11707E-02 rms(broyden)= 0.11611E-02 rms(prec ) = 0.13377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 8.8196 4.8499 2.4300 2.4300 2.0473 2.0473 1.2295 1.2295 1.1343 0.9884 0.9884 0.7573 0.6468 0.5567 0.5567 0.3010 0.2777 0.2207 0.2207 0.2038 0.2030 0.1857 0.1195 0.1267 0.1267 0.1710 0.1571 0.1571 0.1610 0.1547 0.1393 0.1423 0.1423 0.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.86259990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62397045 PAW double counting = 97179.62538400 -97340.16641710 entropy T*S EENTRO = 0.08779895 eigenvalues EBANDS = -12766.14499799 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62201096 eV energy without entropy = -2080.70980991 energy(sigma->0) = -2080.65127728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 5.2144: real time 5.2146 SETDIJ: cpu time 0.1271: real time 0.1271 EDDAV: cpu time 167.4501: real time 167.4559 CHARGE: cpu time 13.8190: real time 13.8193 MIXING: cpu time 1.2716: real time 1.2716 -------------------------------------------- LOOP: cpu time 187.8821: real time 187.8886 eigenvalue-minimisations : 808 total energy-change (2. order) :-0.3554524E-03 (-0.9131827E-06) number of electron 960.9999061 magnetization augmentation part 21.3923929 magnetization Broyden mixing: rms(total) = 0.18284E-02 rms(broyden)= 0.18259E-02 rms(prec ) = 0.20562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 9.0040 5.1036 2.5195 2.5195 2.0329 2.0329 1.3124 1.3124 1.2425 1.0133 1.0133 0.8087 0.8087 0.5573 0.5573 0.3010 0.2776 0.2207 0.2207 0.2036 0.2031 0.1858 0.1742 0.1742 0.1571 0.1571 0.1195 0.1267 0.1267 0.1556 0.1556 0.1394 0.1422 0.1422 0.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.83944915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62357103 PAW double counting = 97179.38829135 -97339.92914983 entropy T*S EENTRO = 0.08781416 eigenvalues EBANDS = -12766.16829459 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62236641 eV energy without entropy = -2080.71018057 energy(sigma->0) = -2080.65163780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 5.4455: real time 5.4457 SETDIJ: cpu time 0.1311: real time 0.1311 EDDAV: cpu time 166.5633: real time 166.5702 CHARGE: cpu time 13.5047: real time 13.5051 MIXING: cpu time 1.1659: real time 1.1659 -------------------------------------------- LOOP: cpu time 186.8105: real time 186.8179 eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2791102E-03 (-0.5094886E-06) number of electron 960.9999061 magnetization augmentation part 21.3924409 magnetization Broyden mixing: rms(total) = 0.80468E-03 rms(broyden)= 0.80207E-03 rms(prec ) = 0.91597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 9.0664 5.1948 2.5553 2.5553 1.9993 1.9993 1.4908 1.2850 1.2850 1.0170 1.0170 0.8079 0.8079 0.5573 0.5573 0.5382 0.3010 0.2776 0.2207 0.2207 0.2058 0.2026 0.1872 0.1754 0.1195 0.1267 0.1267 0.1678 0.1572 0.1572 0.1567 0.1545 0.1393 0.1422 0.1422 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.80869206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62331936 PAW double counting = 97179.09654027 -97339.63730160 entropy T*S EENTRO = 0.08771329 eigenvalues EBANDS = -12766.19907542 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62264552 eV energy without entropy = -2080.71035881 energy(sigma->0) = -2080.65188329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 5.3922: real time 5.3924 SETDIJ: cpu time 0.1340: real time 0.1340 EDDAV: cpu time 155.3651: real time 155.3705 CHARGE: cpu time 15.2823: real time 15.2828 MIXING: cpu time 4.7667: real time 4.7669 -------------------------------------------- LOOP: cpu time 180.9403: real time 180.9466 eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1418141E-03 (-0.1295317E-06) number of electron 960.9999061 magnetization augmentation part 21.3923907 magnetization Broyden mixing: rms(total) = 0.13849E-02 rms(broyden)= 0.13839E-02 rms(prec ) = 0.15512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 9.1625 5.3788 2.6440 2.6440 2.0392 2.0392 1.8861 1.2040 1.2040 1.0861 1.0216 1.0216 0.8423 0.7753 0.5575 0.5575 0.3010 0.2776 0.2207 0.2207 0.2054 0.2031 0.1852 0.1843 0.1195 0.1267 0.1267 0.1703 0.1571 0.1571 0.1632 0.1540 0.1540 0.1393 0.1422 0.1422 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.78828292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62343823 PAW double counting = 97178.89167682 -97339.43253795 entropy T*S EENTRO = 0.08780219 eigenvalues EBANDS = -12766.21973433 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62278734 eV energy without entropy = -2080.71058953 energy(sigma->0) = -2080.65205473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 5.1596: real time 5.1600 SETDIJ: cpu time 0.1200: real time 0.1200 EDDAV: cpu time 161.3040: real time 161.3114 CHARGE: cpu time 14.1733: real time 14.1748 MIXING: cpu time 1.4813: real time 1.4815 -------------------------------------------- LOOP: cpu time 182.2382: real time 182.2477 eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1776049E-03 (-0.1809672E-06) number of electron 960.9999061 magnetization augmentation part 21.3924630 magnetization Broyden mixing: rms(total) = 0.23518E-03 rms(broyden)= 0.23013E-03 rms(prec ) = 0.28730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 9.2068 5.4768 2.7161 2.7161 2.0844 2.0844 1.9084 1.2193 1.2193 1.0536 1.0196 1.0196 0.8601 0.7619 0.5576 0.5576 0.5492 0.3010 0.2776 0.2207 0.2207 0.2055 0.2031 0.1880 0.1802 0.1195 0.1267 0.1267 0.1710 0.1571 0.1571 0.1612 0.1560 0.1521 0.1393 0.1422 0.1422 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.74230106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62345615 PAW double counting = 97178.55495718 -97339.09600379 entropy T*S EENTRO = 0.08770520 eigenvalues EBANDS = -12766.26562925 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62296494 eV energy without entropy = -2080.71067014 energy(sigma->0) = -2080.65220001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 5.3320: real time 5.3325 SETDIJ: cpu time 0.1257: real time 0.1256 EDDAV: cpu time 151.2094: real time 151.2279 CHARGE: cpu time 14.4809: real time 14.4824 MIXING: cpu time 1.5085: real time 1.5086 -------------------------------------------- LOOP: cpu time 172.6565: real time 172.6771 eigenvalue-minimisations : 728 total energy-change (2. order) :-0.6565896E-04 ( 0.3704232E-07) number of electron 960.9999061 magnetization augmentation part 21.3924552 magnetization Broyden mixing: rms(total) = 0.40868E-03 rms(broyden)= 0.40751E-03 rms(prec ) = 0.46480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0346 9.2932 5.6839 3.2321 2.5774 2.1648 2.1648 1.8606 1.2576 1.2576 1.1998 1.0293 1.0293 0.9234 0.9234 0.7681 0.5575 0.5575 0.3010 0.2776 0.2207 0.2207 0.2053 0.2035 0.1890 0.1851 0.1195 0.1267 0.1267 0.1757 0.1697 0.1571 0.1571 0.1592 0.1547 0.1518 0.1393 0.1422 0.1422 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.72261442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62349778 PAW double counting = 97178.47040952 -97339.01145248 entropy T*S EENTRO = 0.08771581 eigenvalues EBANDS = -12766.28543744 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62303060 eV energy without entropy = -2080.71074641 energy(sigma->0) = -2080.65226920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 5.4060: real time 5.4066 SETDIJ: cpu time 0.1227: real time 0.1227 EDDAV: cpu time 157.7435: real time 157.7617 CHARGE: cpu time 13.3493: real time 13.3507 MIXING: cpu time 1.5033: real time 1.5034 -------------------------------------------- LOOP: cpu time 178.1248: real time 178.1451 eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8323765E-04 ( 0.1364723E-07) number of electron 960.9999061 magnetization augmentation part 21.3924616 magnetization Broyden mixing: rms(total) = 0.17893E-03 rms(broyden)= 0.17775E-03 rms(prec ) = 0.21236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 9.3134 5.7491 3.3792 2.5523 2.1789 2.1789 1.8833 1.2513 1.2513 1.0630 1.0630 1.0641 0.9916 0.9916 0.7661 0.5574 0.5574 0.4552 0.3010 0.2776 0.2207 0.2207 0.2062 0.2022 0.1906 0.1836 0.1195 0.1267 0.1267 0.1736 0.1685 0.1571 0.1571 0.1599 0.1552 0.1514 0.1393 0.1422 0.1422 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.69008883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62357291 PAW double counting = 97178.36272925 -97338.90374829 entropy T*S EENTRO = 0.08771577 eigenvalues EBANDS = -12766.31814528 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62311384 eV energy without entropy = -2080.71082961 energy(sigma->0) = -2080.65235243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 5.3004: real time 5.3010 SETDIJ: cpu time 0.1399: real time 0.1400 EDDAV: cpu time 167.1257: real time 167.1427 CHARGE: cpu time 16.1395: real time 16.1412 MIXING: cpu time 1.9130: real time 1.9133 -------------------------------------------- LOOP: cpu time 190.6185: real time 190.6380 eigenvalue-minimisations : 716 total energy-change (2. order) :-0.2627520E-04 ( 0.1036097E-06) number of electron 960.9999061 magnetization augmentation part 21.3924478 magnetization Broyden mixing: rms(total) = 0.26791E-03 rms(broyden)= 0.26744E-03 rms(prec ) = 0.30365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 9.3676 5.9475 3.7584 2.5722 2.2980 2.0153 2.0153 1.8485 1.1768 1.1768 1.0934 1.0934 0.9936 0.9936 0.7846 0.7846 0.5574 0.5574 0.3010 0.2776 0.2207 0.2207 0.2055 0.2037 0.1964 0.1881 0.1811 0.1195 0.1267 0.1267 0.1723 0.1571 0.1571 0.1663 0.1593 0.1393 0.1421 0.1421 0.1550 0.1515 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.68107127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62363890 PAW double counting = 97178.37629500 -97338.91732164 entropy T*S EENTRO = 0.08773538 eigenvalues EBANDS = -12766.32726711 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62314011 eV energy without entropy = -2080.71087549 energy(sigma->0) = -2080.65238524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 6.3512: real time 6.3519 SETDIJ: cpu time 0.1416: real time 0.1417 EDDAV: cpu time 201.5389: real time 201.5697 CHARGE: cpu time 20.7937: real time 20.7964 MIXING: cpu time 1.9973: real time 1.9975 -------------------------------------------- LOOP: cpu time 230.8225: real time 230.8572 eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4254684E-04 ( 0.8927446E-07) number of electron 960.9999061 magnetization augmentation part 21.3924681 magnetization Broyden mixing: rms(total) = 0.18438E-03 rms(broyden)= 0.18400E-03 rms(prec ) = 0.20910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 9.3807 6.0112 3.8869 2.5129 2.3603 2.0934 2.0934 1.7129 1.1789 1.1789 1.1145 1.1145 0.9958 0.9958 0.7896 0.7896 0.5574 0.5574 0.4341 0.3010 0.2776 0.2207 0.2207 0.2063 0.2019 0.1991 0.1876 0.1195 0.1267 0.1267 0.1800 0.1726 0.1571 0.1571 0.1664 0.1597 0.1393 0.1421 0.1421 0.1548 0.1513 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 153.68905828 Ewald energy TEWEN = 231714.51343050 -Hartree energ DENC = -259608.66033777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3263.62371561 PAW double counting = 97178.40752947 -97338.94858980 entropy T*S EENTRO = 0.08769750 eigenvalues EBANDS = -12766.34804831 atomic energy EATOM = 35323.01236185 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2080.62318266 eV energy without entropy = -2080.71088016 energy(sigma->0) = -2080.65241516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 15.9207: real time 15.9259 SETDIJ: cpu time 0.1458: real time 0.1458