vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.04.22 21:06:20 running on 9 total cores distrk: each k-point on 9 cores, 1 groups distr: one band on NCORE= 1 cores, 9 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.25 NPAR = 9 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Ru_pv 28Jan2005 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Ru_pv 28Jan2005 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07 1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06 2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06 2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06 0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07 0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Ru_pv 28Jan2005 : energy of atom 2 EATOM=-1873.4746 kinetic energy error for atom= 0.0169 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.321 0.262- 4 1.42 63 1.42 57 1.42 2 0.101 0.326 0.723- 3 1.42 12 1.42 6 1.42 3 0.017 0.326 0.723- 2 1.42 165 1.42 163 1.42 4 0.142 0.321 0.262- 1 1.42 8 1.42 10 1.42 5 0.017 0.362 0.268- 10 1.42 157 1.42 169 1.42 6 0.142 0.285 0.717- 9 1.42 14 1.42 2 1.42 7 0.226 0.367 0.716- 12 1.42 67 1.42 55 1.42 8 0.101 0.280 0.270- 11 1.42 4 1.42 16 1.42 9 0.226 0.285 0.717- 6 1.42 55 1.42 69 1.42 10 0.101 0.362 0.268- 5 1.42 4 1.42 18 1.42 11 0.017 0.280 0.270- 8 1.42 157 1.42 175 1.42 12 0.142 0.367 0.716- 7 1.42 2 1.42 20 1.42 13 0.226 0.401 0.287- 18 1.42 73 1.42 57 1.42 14 0.101 0.246 0.699- 17 1.42 6 1.42 22 1.42 15 0.017 0.405 0.696- 20 1.42 179 1.42 163 1.42 16 0.142 0.241 0.290- 19 1.42 8 1.42 24 1.42 17 0.017 0.246 0.699- 14 1.42 181 1.42 165 1.42 18 0.142 0.401 0.287- 13 1.42 26 1.42 10 1.42 19 0.226 0.241 0.290- 16 1.42 63 1.42 79 1.42 20 0.101 0.405 0.696- 15 1.42 28 1.42 12 1.42 21 0.017 0.435 0.317- 26 1.42 169 1.42 185 1.42 22 0.142 0.211 0.668- 25 1.42 30 1.42 14 1.42 23 0.226 0.439 0.664- 28 1.42 83 1.42 67 1.42 24 0.101 0.207 0.322- 27 1.42 16 1.42 32 1.42 25 0.226 0.211 0.668- 22 1.42 69 1.42 85 1.42 26 0.101 0.435 0.317- 21 1.42 34 1.42 18 1.42 27 0.017 0.207 0.322- 24 1.42 175 1.42 191 1.42 28 0.142 0.439 0.664- 23 1.42 20 1.42 36 1.42 29 0.226 0.463 0.358- 34 1.42 89 1.42 73 1.42 30 0.101 0.183 0.627- 33 1.42 22 1.42 38 1.42 31 0.017 0.466 0.622- 36 1.42 179 1.42 195 1.42 32 0.142 0.180 0.364- 35 1.42 40 1.42 24 1.42 33 0.017 0.183 0.627- 30 1.42 197 1.42 181 1.42 34 0.142 0.463 0.358- 29 1.42 26 1.42 42 1.42 35 0.226 0.180 0.364- 32 1.42 95 1.42 79 1.42 36 0.101 0.466 0.622- 31 1.42 28 1.42 44 1.42 37 0.017 0.484 0.407- 42 1.42 185 1.42 201 1.42 38 0.142 0.163 0.578- 41 1.42 30 1.42 46 1.42 39 0.226 0.485 0.572- 44 1.42 99 1.42 83 1.42 40 0.101 0.161 0.413- 43 1.42 32 1.42 48 1.42 41 0.226 0.163 0.578- 38 1.42 85 1.42 101 1.42 42 0.101 0.484 0.407- 37 1.42 50 1.42 34 1.42 43 0.017 0.161 0.413- 40 1.42 191 1.42 207 1.42 44 0.142 0.485 0.572- 39 1.42 52 1.42 36 1.42 45 0.226 0.494 0.461- 50 1.42 99 1.42 89 1.42 46 0.101 0.152 0.524- 49 1.42 38 1.42 48 1.42 47 0.017 0.495 0.517- 52 1.42 195 1.42 201 1.42 48 0.142 0.151 0.468- 51 1.42 46 1.42 40 1.42 49 0.017 0.152 0.524- 46 1.42 197 1.42 207 1.42 50 0.142 0.494 0.461- 45 1.42 42 1.42 52 1.42 51 0.226 0.151 0.468- 48 1.42 95 1.42 101 1.42 52 0.101 0.495 0.517- 47 1.42 44 1.42 50 1.42 53 0.476 0.321 0.262- 56 1.42 115 1.42 109 1.42 54 0.351 0.326 0.723- 55 1.42 64 1.42 58 1.42 55 0.267 0.326 0.723- 54 1.42 9 1.42 7 1.42 56 0.392 0.321 0.262- 53 1.42 60 1.42 62 1.42 57 0.267 0.362 0.268- 62 1.42 1 1.42 13 1.42 58 0.392 0.285 0.717- 61 1.42 66 1.42 54 1.42 59 0.476 0.367 0.716- 64 1.42 107 1.42 119 1.42 60 0.351 0.280 0.270- 63 1.42 56 1.42 68 1.42 61 0.476 0.285 0.717- 58 1.42 107 1.42 121 1.42 62 0.351 0.362 0.268- 57 1.42 56 1.42 70 1.42 63 0.267 0.280 0.270- 60 1.42 1 1.42 19 1.42 64 0.392 0.367 0.716- 59 1.42 54 1.42 72 1.42 65 0.476 0.401 0.287- 70 1.42 125 1.42 109 1.42 66 0.351 0.246 0.699- 69 1.42 58 1.42 74 1.42 67 0.267 0.405 0.696- 72 1.42 7 1.42 23 1.42 68 0.392 0.241 0.290- 71 1.42 60 1.42 76 1.42 69 0.267 0.246 0.699- 66 1.42 25 1.42 9 1.42 70 0.392 0.401 0.287- 65 1.42 62 1.42 78 1.42 71 0.476 0.241 0.290- 68 1.42 115 1.42 131 1.42 72 0.351 0.405 0.696- 67 1.42 80 1.42 64 1.42 73 0.267 0.435 0.317- 78 1.42 29 1.42 13 1.42 74 0.392 0.211 0.668- 77 1.42 82 1.42 66 1.42 75 0.476 0.439 0.664- 80 1.42 119 1.42 135 1.42 76 0.351 0.207 0.322- 79 1.42 68 1.42 84 1.42 77 0.476 0.211 0.668- 74 1.42 121 1.42 137 1.42 78 0.351 0.435 0.317- 73 1.42 86 1.42 70 1.42 79 0.267 0.207 0.322- 76 1.42 19 1.42 35 1.42 80 0.392 0.439 0.664- 75 1.42 72 1.42 88 1.42 81 0.476 0.463 0.358- 86 1.42 141 1.42 125 1.42 82 0.351 0.183 0.627- 85 1.42 74 1.42 90 1.42 83 0.267 0.466 0.622- 88 1.42 23 1.42 39 1.42 84 0.392 0.180 0.364- 87 1.42 92 1.42 76 1.42 85 0.267 0.183 0.627- 82 1.42 41 1.42 25 1.42 86 0.392 0.463 0.358- 81 1.42 78 1.42 94 1.42 87 0.476 0.180 0.364- 84 1.42 147 1.42 131 1.42 88 0.351 0.466 0.622- 83 1.42 80 1.42 96 1.42 89 0.267 0.484 0.407- 94 1.42 29 1.42 45 1.42 90 0.392 0.163 0.578- 93 1.42 82 1.42 98 1.42 91 0.476 0.485 0.572- 96 1.42 151 1.42 135 1.42 92 0.351 0.161 0.413- 95 1.42 84 1.42 100 1.42 93 0.476 0.163 0.578- 90 1.42 137 1.42 153 1.42 94 0.351 0.484 0.407- 89 1.42 102 1.42 86 1.42 95 0.267 0.161 0.413- 92 1.42 35 1.42 51 1.42 96 0.392 0.485 0.572- 91 1.42 104 1.42 88 1.42 97 0.476 0.494 0.461- 102 1.42 151 1.42 141 1.42 98 0.351 0.152 0.524- 101 1.42 100 1.42 90 1.42 99 0.267 0.495 0.517- 104 1.42 39 1.42 45 1.42 100 0.392 0.151 0.468- 103 1.42 98 1.42 92 1.42 101 0.267 0.152 0.524- 98 1.42 41 1.42 51 1.42 102 0.392 0.494 0.461- 97 1.42 94 1.42 104 1.42 103 0.476 0.151 0.468- 100 1.42 153 1.42 147 1.42 104 0.351 0.495 0.517- 99 1.42 96 1.42 102 1.42 105 0.726 0.321 0.262- 108 1.42 167 1.42 161 1.42 106 0.601 0.326 0.723- 107 1.42 110 1.42 116 1.42 107 0.517 0.326 0.723- 106 1.42 61 1.42 59 1.42 108 0.642 0.321 0.262- 105 1.42 114 1.42 112 1.42 109 0.517 0.362 0.268- 114 1.42 53 1.42 65 1.42 110 0.642 0.285 0.717- 113 1.42 106 1.42 118 1.42 111 0.726 0.367 0.716- 116 1.42 159 1.42 171 1.42 112 0.601 0.280 0.270- 115 1.42 120 1.42 108 1.42 113 0.726 0.285 0.717- 110 1.42 173 1.42 159 1.42 114 0.601 0.362 0.268- 109 1.42 108 1.42 122 1.42 115 0.517 0.280 0.270- 112 1.42 53 1.42 71 1.42 116 0.642 0.367 0.716- 111 1.42 106 1.42 124 1.42 117 0.726 0.401 0.287- 122 1.42 177 1.42 161 1.42 118 0.601 0.246 0.699- 121 1.42 126 1.42 110 1.42 119 0.517 0.405 0.696- 124 1.42 59 1.42 75 1.42 120 0.642 0.241 0.290- 123 1.42 112 1.42 128 1.42 121 0.517 0.246 0.699- 118 1.42 77 1.42 61 1.42 122 0.642 0.401 0.287- 117 1.42 114 1.42 130 1.42 123 0.726 0.241 0.290- 120 1.42 167 1.42 183 1.42 124 0.601 0.405 0.696- 119 1.42 116 1.42 132 1.42 125 0.517 0.435 0.317- 130 1.42 65 1.42 81 1.42 126 0.642 0.211 0.668- 129 1.42 134 1.42 118 1.42 127 0.726 0.439 0.664- 132 1.42 171 1.42 187 1.42 128 0.601 0.207 0.322- 131 1.42 120 1.42 136 1.42 129 0.726 0.211 0.668- 126 1.42 173 1.42 189 1.42 130 0.601 0.435 0.317- 125 1.42 138 1.42 122 1.42 131 0.517 0.207 0.322- 128 1.42 71 1.42 87 1.42 132 0.642 0.439 0.664- 127 1.42 124 1.42 140 1.42 133 0.726 0.463 0.358- 138 1.42 193 1.42 177 1.42 134 0.601 0.183 0.627- 137 1.42 126 1.42 142 1.42 135 0.517 0.466 0.622- 140 1.42 75 1.42 91 1.42 136 0.642 0.180 0.364- 139 1.42 144 1.42 128 1.42 137 0.517 0.183 0.627- 134 1.42 93 1.42 77 1.42 138 0.642 0.463 0.358- 133 1.42 130 1.42 146 1.42 139 0.726 0.180 0.364- 136 1.42 199 1.42 183 1.42 140 0.601 0.466 0.622- 135 1.42 148 1.42 132 1.42 141 0.517 0.484 0.407- 146 1.42 81 1.42 97 1.42 142 0.642 0.163 0.578- 145 1.42 134 1.42 150 1.42 143 0.726 0.486 0.572- 148 1.42 203 1.42 187 1.42 144 0.601 0.161 0.413- 147 1.42 136 1.42 152 1.42 145 0.726 0.163 0.578- 142 1.42 189 1.42 205 1.42 146 0.601 0.484 0.407- 141 1.42 154 1.42 138 1.42 147 0.517 0.161 0.413- 144 1.42 87 1.42 103 1.42 148 0.642 0.486 0.572- 143 1.42 156 1.42 140 1.42 149 0.726 0.494 0.461- 154 1.42 203 1.42 193 1.42 150 0.601 0.152 0.524- 153 1.42 142 1.42 152 1.42 151 0.517 0.495 0.517- 156 1.42 91 1.42 97 1.42 152 0.642 0.151 0.468- 155 1.42 144 1.42 150 1.42 153 0.517 0.152 0.524- 150 1.42 93 1.42 103 1.42 154 0.642 0.494 0.461- 149 1.42 146 1.42 156 1.42 155 0.726 0.151 0.468- 152 1.42 205 1.42 199 1.42 156 0.601 0.495 0.517- 151 1.42 148 1.42 154 1.42 157 0.976 0.321 0.262- 160 1.42 5 1.42 11 1.42 158 0.851 0.326 0.723- 159 1.42 168 1.42 162 1.42 159 0.767 0.326 0.723- 158 1.42 111 1.42 113 1.42 160 0.892 0.321 0.262- 157 1.42 166 1.42 164 1.42 161 0.767 0.362 0.268- 166 1.42 105 1.42 117 1.42 162 0.892 0.285 0.717- 165 1.42 158 1.42 170 1.42 163 0.976 0.367 0.716- 168 1.42 3 1.42 15 1.42 164 0.851 0.280 0.270- 167 1.42 172 1.42 160 1.42 165 0.976 0.285 0.717- 162 1.42 3 1.42 17 1.42 166 0.851 0.362 0.268- 161 1.42 160 1.42 174 1.42 167 0.767 0.280 0.270- 164 1.42 105 1.42 123 1.42 168 0.892 0.367 0.716- 163 1.42 158 1.42 176 1.42 169 0.976 0.401 0.287- 174 1.42 21 1.42 5 1.42 170 0.851 0.246 0.699- 173 1.42 178 1.42 162 1.42 171 0.767 0.405 0.696- 176 1.42 111 1.42 127 1.42 172 0.892 0.241 0.290- 175 1.42 164 1.42 180 1.42 173 0.767 0.246 0.699- 170 1.42 113 1.42 129 1.42 174 0.892 0.401 0.287- 169 1.42 166 1.42 182 1.42 175 0.976 0.241 0.290- 172 1.42 11 1.42 27 1.42 176 0.851 0.405 0.696- 171 1.42 168 1.42 184 1.42 177 0.767 0.435 0.317- 182 1.42 117 1.42 133 1.42 178 0.892 0.211 0.668- 181 1.42 186 1.42 170 1.42 179 0.976 0.439 0.664- 184 1.42 15 1.42 31 1.42 180 0.851 0.207 0.322- 183 1.42 172 1.42 188 1.42 181 0.976 0.211 0.668- 178 1.42 17 1.42 33 1.42 182 0.851 0.435 0.317- 177 1.42 190 1.42 174 1.42 183 0.767 0.207 0.322- 180 1.42 123 1.42 139 1.42 184 0.892 0.439 0.664- 179 1.42 176 1.42 192 1.42 185 0.976 0.463 0.358- 190 1.42 37 1.42 21 1.42 186 0.851 0.183 0.627- 189 1.42 178 1.42 194 1.42 187 0.767 0.466 0.622- 192 1.42 127 1.42 143 1.42 188 0.892 0.180 0.364- 191 1.42 196 1.42 180 1.42 189 0.767 0.183 0.627- 186 1.42 145 1.42 129 1.42 190 0.892 0.463 0.358- 185 1.42 182 1.42 198 1.42 191 0.976 0.180 0.364- 188 1.42 43 1.42 27 1.42 192 0.851 0.466 0.622- 187 1.42 184 1.42 200 1.42 193 0.767 0.484 0.407- 198 1.42 133 1.42 149 1.42 194 0.892 0.163 0.578- 197 1.42 202 1.42 186 1.42 195 0.976 0.485 0.572- 200 1.42 47 1.42 31 1.42 196 0.851 0.161 0.413- 199 1.42 188 1.42 204 1.42 197 0.976 0.163 0.578- 194 1.42 33 1.42 49 1.42 198 0.851 0.484 0.407- 193 1.42 206 1.42 190 1.42 199 0.767 0.161 0.413- 196 1.42 139 1.42 155 1.42 200 0.892 0.486 0.572- 195 1.42 208 1.42 192 1.42 201 0.976 0.494 0.461- 206 1.42 47 1.42 37 1.42 202 0.851 0.152 0.524- 205 1.42 194 1.42 204 1.42 203 0.767 0.495 0.517- 208 1.42 143 1.42 149 1.42 204 0.892 0.151 0.468- 207 1.42 202 1.42 196 1.42 205 0.767 0.152 0.524- 202 1.42 155 1.42 145 1.42 206 0.892 0.494 0.461- 201 1.42 198 1.42 208 1.42 207 0.976 0.151 0.468- 204 1.42 43 1.42 49 1.42 208 0.851 0.495 0.517- 203 1.42 200 1.42 206 1.42 209 0.451 0.824 0.408- 215 2.34 216 2.37 214 2.43 210 2.50 213 2.53 210 0.571 0.871 0.414- 213 2.33 209 2.50 211 2.56 216 2.57 211 0.475 0.909 0.487- 217 2.39 213 2.42 214 2.47 212 2.51 210 2.56 216 2.61 212 0.454 0.868 0.586- 214 2.34 213 2.44 211 2.51 213 0.532 0.836 0.503- 210 2.33 211 2.42 212 2.44 209 2.53 214 2.56 214 0.382 0.846 0.500- 212 2.34 217 2.38 209 2.43 211 2.47 213 2.56 215 2.66 215 0.322 0.848 0.388- 209 2.34 217 2.44 216 2.50 214 2.66 216 0.438 0.898 0.373- 209 2.37 217 2.42 215 2.50 210 2.57 211 2.61 217 0.342 0.913 0.452- 214 2.38 211 2.39 216 2.42 215 2.44 LATTYP: Found a simple orthorhombic cell. ALAT = 17.0000000000 B/A-ratio = 1.2941176471 C/A-ratio = 1.7647058824 Lattice vectors: A1 = ( -17.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 22.0000000000) A3 = ( 0.0000000000, 30.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 11220.0000 direct lattice vectors reciprocal lattice vectors 17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545 length of vectors 17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545 position of ions in fractional coordinates (direct lattice) 0.225610690 0.320578960 0.262367460 0.100558600 0.325738860 0.723351130 0.017008600 0.325743060 0.723342990 0.142069270 0.320574280 0.262367880 0.017052740 0.361586250 0.268047520 0.142024070 0.284738520 0.717466920 0.225541130 0.366614920 0.716068910 0.100619640 0.279708490 0.269745100 0.225569410 0.284735750 0.717469270 0.100608090 0.361587930 0.268051660 0.017072420 0.279705540 0.269741700 0.141997230 0.366616990 0.716066370 0.225575110 0.400526980 0.286552970 0.100571700 0.245860010 0.698766670 0.016992480 0.405110810 0.695918820 0.142072150 0.241195620 0.289801730 0.017025180 0.245859060 0.698764720 0.142032320 0.400528610 0.286558400 0.225617700 0.241200590 0.289804420 0.100541250 0.405110050 0.695925680 0.017025510 0.435159090 0.317040540 0.142031160 0.211249230 0.668220570 0.225532850 0.439025730 0.663966100 0.100618500 0.207194770 0.321606140 0.225579620 0.211243950 0.668227600 0.100564350 0.435163370 0.317043370 0.017073740 0.207191670 0.321608730 0.141991850 0.439027180 0.663971220 0.225549610 0.463482980 0.357902680 0.100587280 0.182907010 0.627387610 0.016991430 0.466404610 0.621924570 0.142063470 0.179750270 0.363575680 0.017042460 0.182906950 0.627391650 0.142016560 0.463477840 0.357906420 0.225606380 0.179753990 0.363577060 0.100533880 0.466399130 0.621923850 0.016989650 0.483681960 0.406912830 0.142053770 0.162587250 0.578473390 0.225515230 0.485486920 0.572079700 0.100603160 0.160581470 0.413352040 0.225594750 0.162582800 0.578475650 0.100530520 0.483685640 0.406910260 0.017063900 0.160582540 0.413354370 0.141986620 0.485483130 0.572078840 0.225513580 0.494480040 0.461182480 0.100601590 0.151681700 0.524248480 0.016979670 0.495075370 0.517402980 0.142067210 0.150993340 0.468034790 0.017063840 0.151682010 0.524255510 0.141986410 0.494466180 0.461179730 0.225598950 0.150988060 0.468038620 0.100521610 0.495069470 0.517400640 0.475611240 0.320581150 0.262358510 0.350568390 0.325732930 0.723350800 0.267011390 0.325732940 0.723353170 0.392067430 0.320582290 0.262363670 0.267057310 0.361595310 0.268059370 0.392026620 0.284734190 0.717463740 0.475540860 0.366610990 0.716046930 0.350619380 0.279714720 0.269744890 0.475570830 0.284734740 0.717454140 0.350612700 0.361596050 0.268055210 0.267070240 0.279712510 0.269745720 0.391999940 0.366609550 0.716056430 0.475581300 0.400531530 0.286548880 0.350574790 0.245852420 0.698770850 0.266993300 0.405102660 0.695923810 0.392072590 0.241204190 0.289803600 0.267022640 0.245854310 0.698775360 0.392033450 0.400539000 0.286555790 0.475616550 0.241204080 0.289803280 0.350542300 0.405102450 0.695914970 0.267027820 0.435172070 0.317041150 0.392037790 0.211236000 0.668229870 0.475526690 0.439024840 0.663953110 0.350616110 0.207204230 0.321611370 0.475578890 0.211230870 0.668235480 0.350572270 0.435176990 0.317042650 0.267074820 0.207201070 0.321611260 0.391990570 0.439022500 0.663960930 0.475557790 0.463492040 0.357901570 0.350583380 0.182893370 0.627397890 0.266989860 0.466394060 0.621916980 0.392069620 0.179760370 0.363582450 0.267039450 0.182900000 0.627399490 0.392017060 0.463497600 0.357901100 0.475606300 0.179767150 0.363588130 0.350525630 0.466391090 0.621910200 0.266995060 0.483703400 0.406906350 0.392064340 0.162571510 0.578483510 0.475512460 0.485494650 0.572076740 0.350602870 0.160589180 0.413357980 0.475593640 0.162566290 0.578487520 0.350536930 0.483710280 0.406901540 0.267066970 0.160585950 0.413356420 0.391981790 0.485489600 0.572072510 0.475518010 0.494496040 0.461177910 0.350599580 0.151668600 0.524257090 0.266984550 0.495080630 0.517399920 0.392073910 0.150993200 0.468041640 0.267068160 0.151670490 0.524258940 0.391983860 0.494491790 0.461173910 0.475599180 0.150990760 0.468046800 0.350519830 0.495086030 0.517397480 0.725608740 0.320569350 0.262354620 0.600560130 0.325735900 0.723316560 0.517008750 0.325734800 0.723328570 0.642070120 0.320579990 0.262354300 0.517052400 0.361598710 0.268045890 0.642022900 0.284743010 0.717438080 0.725537970 0.366618600 0.716037310 0.600618570 0.279710480 0.269739550 0.725569260 0.284741360 0.717435990 0.600606160 0.361590180 0.268044650 0.517063600 0.279715170 0.269739420 0.641998760 0.366619300 0.716037960 0.725576140 0.400518260 0.286554560 0.600578110 0.245853660 0.698754310 0.516995010 0.405102700 0.695902650 0.642069220 0.241198260 0.289800760 0.517026570 0.245850100 0.698766420 0.642035790 0.400528110 0.286555800 0.725617180 0.241194550 0.289801330 0.600539650 0.405111600 0.695911040 0.517030230 0.435172980 0.317041810 0.642034560 0.211237600 0.668219890 0.725530180 0.439046240 0.663973010 0.600615980 0.207204480 0.321617050 0.725581020 0.211241270 0.668221240 0.600566730 0.435167340 0.317046210 0.517072980 0.207208340 0.321618820 0.641987920 0.439041250 0.663971780 0.725552750 0.463465970 0.357920960 0.600587360 0.182886290 0.627402090 0.516982960 0.466404630 0.621913780 0.642059850 0.179758970 0.363585880 0.517043930 0.182883920 0.627408690 0.642020170 0.463473150 0.357915980 0.725605060 0.179757810 0.363583360 0.600525090 0.466416610 0.621925020 0.516993250 0.483706840 0.406908240 0.642060750 0.162564220 0.578488030 0.725515700 0.485513530 0.572093470 0.600604490 0.160594630 0.413364480 0.725597770 0.162572830 0.578483520 0.600538070 0.483696890 0.406913970 0.517066460 0.160595970 0.413365330 0.641979150 0.485511630 0.572086590 0.725519890 0.494476850 0.461192950 0.600604990 0.151662810 0.524261260 0.516976830 0.495095780 0.517402080 0.642071210 0.150994480 0.468041900 0.517066650 0.151661870 0.524266100 0.641984760 0.494481490 0.461182820 0.725602090 0.150989540 0.468044330 0.600520110 0.495095740 0.517405830 0.975610170 0.320570210 0.262360240 0.850559790 0.325742130 0.723323950 0.767006060 0.325746700 0.723316760 0.892071030 0.320571940 0.262359340 0.767053800 0.361587960 0.268048960 0.892020340 0.284747580 0.717447060 0.975535270 0.366616370 0.716052130 0.850618800 0.279701830 0.269736740 0.975564190 0.284742200 0.717455220 0.850607910 0.361581820 0.268045210 0.767068170 0.279707480 0.269737960 0.891994490 0.366623390 0.716045500 0.975578010 0.400519460 0.286549770 0.850571530 0.245860100 0.698754170 0.766990020 0.405117550 0.695914050 0.892074610 0.241192010 0.289797590 0.767022130 0.245862290 0.698753970 0.892029520 0.400521280 0.286550480 0.975615600 0.241193580 0.289798010 0.850539880 0.405113920 0.695916790 0.767026640 0.435152130 0.317049350 0.892039090 0.211245970 0.668216360 0.975533050 0.439034690 0.663972080 0.850613630 0.207192290 0.321606680 0.975576420 0.211249560 0.668223100 0.850564710 0.435155770 0.317049170 0.767064860 0.207193970 0.321610420 0.891990920 0.439040460 0.663973590 0.975553720 0.463469230 0.357906810 0.850585900 0.182901700 0.627391760 0.766988140 0.466424930 0.621934750 0.892060800 0.179746610 0.363576990 0.767045530 0.182892960 0.627399100 0.892015000 0.463465630 0.357913770 0.975598430 0.179748940 0.363578090 0.850528850 0.466420430 0.621933870 0.766995980 0.483679900 0.406921590 0.892062620 0.162583950 0.578475300 0.975522580 0.485493190 0.572084330 0.850604240 0.160584550 0.413352930 0.975594250 0.162588200 0.578473020 0.850533500 0.483680270 0.406917930 0.767060090 0.160585030 0.413361800 0.891986890 0.485502780 0.572085090 0.975518110 0.494463710 0.461183810 0.850602690 0.151678400 0.524253670 0.766980200 0.495092450 0.517410660 0.892069340 0.150998340 0.468037890 0.767067430 0.151673260 0.524257370 0.891984780 0.494463870 0.461183230 0.975599720 0.150996160 0.468037550 0.850520380 0.495083850 0.517408080 0.451090080 0.823886370 0.407813480 0.571416870 0.871467320 0.414325750 0.474701730 0.908689520 0.487338430 0.453985700 0.867562530 0.585534660 0.531796050 0.835750730 0.503080240 0.382077880 0.845776210 0.500007220 0.322478970 0.847729970 0.388356530 0.437889560 0.898272480 0.373263110 0.341985320 0.913305110 0.451926420 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000 Length of vectors 0.058823529 0.033333333 0.045454545 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 594 number of dos NEDOS = 301 number of ions NIONS = 217 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786 dimension x,y,z NGX = 84 NGY = 150 NGZ = 108 dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216 support grid NGXF= 168 NGYF= 300 NGZF= 216 ions per type = 208 9 NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.72 48.92 35.88*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.660E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01101.07 Ionic Valenz ZVAL = 4.00 14.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.25 virtual crystal weights VCA = 1.00 1.00 NELECT = 958.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.42E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 51.71 348.92 Fermi-wavevector in a.u.,A,eV,Ry = 0.720885 1.362274 7.070601 0.519675 Thomas-Fermi vector in A = 1.810451 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 115 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 11220.00 direct lattice vectors reciprocal lattice vectors 17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545 length of vectors 17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22561069 0.32057896 0.26236746 0.10055860 0.32573886 0.72335113 0.01700860 0.32574306 0.72334299 0.14206927 0.32057428 0.26236788 0.01705274 0.36158625 0.26804752 0.14202407 0.28473852 0.71746692 0.22554113 0.36661492 0.71606891 0.10061964 0.27970849 0.26974510 0.22556941 0.28473575 0.71746927 0.10060809 0.36158793 0.26805166 0.01707242 0.27970554 0.26974170 0.14199723 0.36661699 0.71606637 0.22557511 0.40052698 0.28655297 0.10057170 0.24586001 0.69876667 0.01699248 0.40511081 0.69591882 0.14207215 0.24119562 0.28980173 0.01702518 0.24585906 0.69876472 0.14203232 0.40052861 0.28655840 0.22561770 0.24120059 0.28980442 0.10054125 0.40511005 0.69592568 0.01702551 0.43515909 0.31704054 0.14203116 0.21124923 0.66822057 0.22553285 0.43902573 0.66396610 0.10061850 0.20719477 0.32160614 0.22557962 0.21124395 0.66822760 0.10056435 0.43516337 0.31704337 0.01707374 0.20719167 0.32160873 0.14199185 0.43902718 0.66397122 0.22554961 0.46348298 0.35790268 0.10058728 0.18290701 0.62738761 0.01699143 0.46640461 0.62192457 0.14206347 0.17975027 0.36357568 0.01704246 0.18290695 0.62739165 0.14201656 0.46347784 0.35790642 0.22560638 0.17975399 0.36357706 0.10053388 0.46639913 0.62192385 0.01698965 0.48368196 0.40691283 0.14205377 0.16258725 0.57847339 0.22551523 0.48548692 0.57207970 0.10060316 0.16058147 0.41335204 0.22559475 0.16258280 0.57847565 0.10053052 0.48368564 0.40691026 0.01706390 0.16058254 0.41335437 0.14198662 0.48548313 0.57207884 0.22551358 0.49448004 0.46118248 0.10060159 0.15168170 0.52424848 0.01697967 0.49507537 0.51740298 0.14206721 0.15099334 0.46803479 0.01706384 0.15168201 0.52425551 0.14198641 0.49446618 0.46117973 0.22559895 0.15098806 0.46803862 0.10052161 0.49506947 0.51740064 0.47561124 0.32058115 0.26235851 0.35056839 0.32573293 0.72335080 0.26701139 0.32573294 0.72335317 0.39206743 0.32058229 0.26236367 0.26705731 0.36159531 0.26805937 0.39202662 0.28473419 0.71746374 0.47554086 0.36661099 0.71604693 0.35061938 0.27971472 0.26974489 0.47557083 0.28473474 0.71745414 0.35061270 0.36159605 0.26805521 0.26707024 0.27971251 0.26974572 0.39199994 0.36660955 0.71605643 0.47558130 0.40053153 0.28654888 0.35057479 0.24585242 0.69877085 0.26699330 0.40510266 0.69592381 0.39207259 0.24120419 0.28980360 0.26702264 0.24585431 0.69877536 0.39203345 0.40053900 0.28655579 0.47561655 0.24120408 0.28980328 0.35054230 0.40510245 0.69591497 0.26702782 0.43517207 0.31704115 0.39203779 0.21123600 0.66822987 0.47552669 0.43902484 0.66395311 0.35061611 0.20720423 0.32161137 0.47557889 0.21123087 0.66823548 0.35057227 0.43517699 0.31704265 0.26707482 0.20720107 0.32161126 0.39199057 0.43902250 0.66396093 0.47555779 0.46349204 0.35790157 0.35058338 0.18289337 0.62739789 0.26698986 0.46639406 0.62191698 0.39206962 0.17976037 0.36358245 0.26703945 0.18290000 0.62739949 0.39201706 0.46349760 0.35790110 0.47560630 0.17976715 0.36358813 0.35052563 0.46639109 0.62191020 0.26699506 0.48370340 0.40690635 0.39206434 0.16257151 0.57848351 0.47551246 0.48549465 0.57207674 0.35060287 0.16058918 0.41335798 0.47559364 0.16256629 0.57848752 0.35053693 0.48371028 0.40690154 0.26706697 0.16058595 0.41335642 0.39198179 0.48548960 0.57207251 0.47551801 0.49449604 0.46117791 0.35059958 0.15166860 0.52425709 0.26698455 0.49508063 0.51739992 0.39207391 0.15099320 0.46804164 0.26706816 0.15167049 0.52425894 0.39198386 0.49449179 0.46117391 0.47559918 0.15099076 0.46804680 0.35051983 0.49508603 0.51739748 0.72560874 0.32056935 0.26235462 0.60056013 0.32573590 0.72331656 0.51700875 0.32573480 0.72332857 0.64207012 0.32057999 0.26235430 0.51705240 0.36159871 0.26804589 0.64202290 0.28474301 0.71743808 0.72553797 0.36661860 0.71603731 0.60061857 0.27971048 0.26973955 0.72556926 0.28474136 0.71743599 0.60060616 0.36159018 0.26804465 0.51706360 0.27971517 0.26973942 0.64199876 0.36661930 0.71603796 0.72557614 0.40051826 0.28655456 0.60057811 0.24585366 0.69875431 0.51699501 0.40510270 0.69590265 0.64206922 0.24119826 0.28980076 0.51702657 0.24585010 0.69876642 0.64203579 0.40052811 0.28655580 0.72561718 0.24119455 0.28980133 0.60053965 0.40511160 0.69591104 0.51703023 0.43517298 0.31704181 0.64203456 0.21123760 0.66821989 0.72553018 0.43904624 0.66397301 0.60061598 0.20720448 0.32161705 0.72558102 0.21124127 0.66822124 0.60056673 0.43516734 0.31704621 0.51707298 0.20720834 0.32161882 0.64198792 0.43904125 0.66397178 0.72555275 0.46346597 0.35792096 0.60058736 0.18288629 0.62740209 0.51698296 0.46640463 0.62191378 0.64205985 0.17975897 0.36358588 0.51704393 0.18288392 0.62740869 0.64202017 0.46347315 0.35791598 0.72560506 0.17975781 0.36358336 0.60052509 0.46641661 0.62192502 0.51699325 0.48370684 0.40690824 0.64206075 0.16256422 0.57848803 0.72551570 0.48551353 0.57209347 0.60060449 0.16059463 0.41336448 0.72559777 0.16257283 0.57848352 0.60053807 0.48369689 0.40691397 0.51706646 0.16059597 0.41336533 0.64197915 0.48551163 0.57208659 0.72551989 0.49447685 0.46119295 0.60060499 0.15166281 0.52426126 0.51697683 0.49509578 0.51740208 0.64207121 0.15099448 0.46804190 0.51706665 0.15166187 0.52426610 0.64198476 0.49448149 0.46118282 0.72560209 0.15098954 0.46804433 0.60052011 0.49509574 0.51740583 0.97561017 0.32057021 0.26236024 0.85055979 0.32574213 0.72332395 0.76700606 0.32574670 0.72331676 0.89207103 0.32057194 0.26235934 0.76705380 0.36158796 0.26804896 0.89202034 0.28474758 0.71744706 0.97553527 0.36661637 0.71605213 0.85061880 0.27970183 0.26973674 0.97556419 0.28474220 0.71745522 0.85060791 0.36158182 0.26804521 0.76706817 0.27970748 0.26973796 0.89199449 0.36662339 0.71604550 0.97557801 0.40051946 0.28654977 0.85057153 0.24586010 0.69875417 0.76699002 0.40511755 0.69591405 0.89207461 0.24119201 0.28979759 0.76702213 0.24586229 0.69875397 0.89202952 0.40052128 0.28655048 0.97561560 0.24119358 0.28979801 0.85053988 0.40511392 0.69591679 0.76702664 0.43515213 0.31704935 0.89203909 0.21124597 0.66821636 0.97553305 0.43903469 0.66397208 0.85061363 0.20719229 0.32160668 0.97557642 0.21124956 0.66822310 0.85056471 0.43515577 0.31704917 0.76706486 0.20719397 0.32161042 0.89199092 0.43904046 0.66397359 0.97555372 0.46346923 0.35790681 0.85058590 0.18290170 0.62739176 0.76698814 0.46642493 0.62193475 0.89206080 0.17974661 0.36357699 0.76704553 0.18289296 0.62739910 0.89201500 0.46346563 0.35791377 0.97559843 0.17974894 0.36357809 0.85052885 0.46642043 0.62193387 0.76699598 0.48367990 0.40692159 0.89206262 0.16258395 0.57847530 0.97552258 0.48549319 0.57208433 0.85060424 0.16058455 0.41335293 0.97559425 0.16258820 0.57847302 0.85053350 0.48368027 0.40691793 0.76706009 0.16058503 0.41336180 0.89198689 0.48550278 0.57208509 0.97551811 0.49446371 0.46118381 0.85060269 0.15167840 0.52425367 0.76698020 0.49509245 0.51741066 0.89206934 0.15099834 0.46803789 0.76706743 0.15167326 0.52425737 0.89198478 0.49446387 0.46118323 0.97559972 0.15099616 0.46803755 0.85052038 0.49508385 0.51740808 0.45109008 0.82388637 0.40781348 0.57141687 0.87146732 0.41432575 0.47470173 0.90868952 0.48733843 0.45398570 0.86756253 0.58553466 0.53179605 0.83575073 0.50308024 0.38207788 0.84577621 0.50000722 0.32247897 0.84772997 0.38835653 0.43788956 0.89827248 0.37326311 0.34198532 0.91330511 0.45192642 position of ions in cartesian coordinates (Angst): 3.83538173 9.61736880 5.77208412 1.70949620 9.77216580 15.91372486 0.28914620 9.77229180 15.91354578 2.41517759 9.61722840 5.77209336 0.28989658 10.84758750 5.89704544 2.41440919 8.54215560 15.78427224 3.83419921 10.99844760 15.75351602 1.71053388 8.39125470 5.93439220 3.83467997 8.54207250 15.78432394 1.71033753 10.84763790 5.89713652 0.29023114 8.39116620 5.93431740 2.41395291 10.99850970 15.75346014 3.83477687 12.01580940 6.30416534 1.70971890 7.37580030 15.37286674 0.28887216 12.15332430 15.31021404 2.41522655 7.23586860 6.37563806 0.28942806 7.37577180 15.37282384 2.41454944 12.01585830 6.30428480 3.83550090 7.23601770 6.37569724 1.70920125 12.15330150 15.31036496 0.28943367 13.05477270 6.97489188 2.41452972 6.33747690 14.70085254 3.83405845 13.17077190 14.60725420 1.71051450 6.21584310 7.07533508 3.83485354 6.33731850 14.70100720 1.70959395 13.05490110 6.97495414 0.29025358 6.21575010 7.07539206 2.41386145 13.17081540 14.60736684 3.83434337 13.90448940 7.87385896 1.70998376 5.48721030 13.80252742 0.28885431 13.99213830 13.68234054 2.41507899 5.39250810 7.99866496 0.28972182 5.48720850 13.80261630 2.41428152 13.90433520 7.87394124 3.83530846 5.39261970 7.99869532 1.70907596 13.99197390 13.68232470 0.28882405 14.51045880 8.95208226 2.41491409 4.87761750 12.72641458 3.83375891 14.56460760 12.58575340 1.71025372 4.81744410 9.09374488 3.83511075 4.87748400 12.72646430 1.70901884 14.51056920 8.95202572 0.29008630 4.81747620 9.09379614 2.41377254 14.56449390 12.58573448 3.83373086 14.83440120 10.14601456 1.71022703 4.55045100 11.53346656 0.28865439 14.85226110 11.38286556 2.41514257 4.52980020 10.29676538 0.29008528 4.55046030 11.53362122 2.41376897 14.83398540 10.14595406 3.83518215 4.52964180 10.29684964 1.70886737 14.85208410 11.38281408 8.08539108 9.61743450 5.77188722 5.95966263 9.77198790 15.91371760 4.53919363 9.77198820 15.91376974 6.66514631 9.61746870 5.77200074 4.53997427 10.84785930 5.89730614 6.66445254 8.54202570 15.78420228 8.08419462 10.99832970 15.75303246 5.96052946 8.39144160 5.93438758 8.08470411 8.54204220 15.78399108 5.96041590 10.84788150 5.89721462 4.54019408 8.39137530 5.93440584 6.66399898 10.99828650 15.75324146 8.08488210 12.01594590 6.30407536 5.95977143 7.37557260 15.37295870 4.53888610 12.15307980 15.31032382 6.66523403 7.23612570 6.37567920 4.53938488 7.37562930 15.37305792 6.66456865 12.01617000 6.30422738 8.08548135 7.23612240 6.37567216 5.95921910 12.15307350 15.31012934 4.53947294 13.05516210 6.97490530 6.66464243 6.33708000 14.70105714 8.08395373 13.17074520 14.60696842 5.96047387 6.21612690 7.07545014 8.08484113 6.33692610 14.70118056 5.95972859 13.05530970 6.97493830 4.54027194 6.21603210 7.07544772 6.66383969 13.17067500 14.60714046 8.08448243 13.90476120 7.87383454 5.95991746 5.48680110 13.80275358 4.53882762 13.99182180 13.68217356 6.66518354 5.39281110 7.99881390 4.53967065 5.48700000 13.80278878 6.66429002 13.90492800 7.87382420 8.08530710 5.39301450 7.99893886 5.95893571 13.99173270 13.68202440 4.53891602 14.51110200 8.95193970 6.66509378 4.87714530 12.72663722 8.08371182 14.56483950 12.58568828 5.96024879 4.81767540 9.09387556 8.08509188 4.87698870 12.72672544 5.95912781 14.51130840 8.95183388 4.54013849 4.81757850 9.09384124 6.66369043 14.56468800 12.58559522 8.08380617 14.83488120 10.14591402 5.96019286 4.55005800 11.53365598 4.53873735 14.85241890 11.38279824 6.66525647 4.52979600 10.29691608 4.54015872 4.55011470 11.53369668 6.66372562 14.83475370 10.14582602 8.08518606 4.52972280 10.29702960 5.95883711 14.85258090 11.38274456 12.33534858 9.61708050 5.77180164 10.20952221 9.77207700 15.91296432 8.78914875 9.77204400 15.91322854 10.91519204 9.61739970 5.77179460 8.78989080 10.84796130 5.89700958 10.91438930 8.54229030 15.78363776 12.33414549 10.99855800 15.75282082 10.21051569 8.39131440 5.93427010 12.33467742 8.54224080 15.78359178 10.21030472 10.84770540 5.89698230 8.79008120 8.39145510 5.93426724 10.91397892 10.99857900 15.75283512 12.33479438 12.01554780 6.30420032 10.20982787 7.37560980 15.37259482 8.78891517 12.15308100 15.30985830 10.91517674 7.23594780 6.37561672 8.78945169 7.37550300 15.37286124 10.91460843 12.01584330 6.30422760 12.33549206 7.23583650 6.37562926 10.20917405 12.15334800 15.31004288 8.78951391 13.05518940 6.97491982 10.91458752 6.33712800 14.70083758 12.33401306 13.17138720 14.60740622 10.21047166 6.21613440 7.07557510 12.33487734 6.33723810 14.70086728 10.20963441 13.05502020 6.97501662 8.79024066 6.21625020 7.07561404 10.91379464 13.17123750 14.60737916 12.33439675 13.90397910 7.87426112 10.20998512 5.48658870 13.80284598 8.78871032 13.99213890 13.68210316 10.91501745 5.39276910 7.99888936 8.78974681 5.48651760 13.80299118 10.91434289 13.90419450 7.87415156 12.33528602 5.39273430 7.99883392 10.20892653 13.99249830 13.68235044 8.78888525 14.51120520 8.95198128 10.91503275 4.87692660 12.72673666 12.33376690 14.56540590 12.58605634 10.21027633 4.81783890 9.09401856 12.33516209 4.87718490 12.72663744 10.20914719 14.51090670 8.95210734 8.79012982 4.81787910 9.09403726 10.91364555 14.56534890 12.58590498 12.33383813 14.83430550 10.14624490 10.21028483 4.54988430 11.53374772 8.78860611 14.85287340 11.38284576 10.91521057 4.52983440 10.29692180 8.79013305 4.54985610 11.53385420 10.91374092 14.83444470 10.14602204 12.33523553 4.52968620 10.29697526 10.20884187 14.85287220 11.38292826 16.58537289 9.61710630 5.77192528 14.45951643 9.77226390 15.91312690 13.03910302 9.77240100 15.91296872 15.16520751 9.61715820 5.77190548 13.03991460 10.84763880 5.89707712 15.16434578 8.54242740 15.78383532 16.58409959 10.99849110 15.75314686 14.46051960 8.39105490 5.93420828 16.58459123 8.54226600 15.78401484 14.46033447 10.84745460 5.89699462 13.04015889 8.39122440 5.93423512 15.16390633 10.99870170 15.75300100 16.58482617 12.01558380 6.30409494 14.45971601 7.37580300 15.37259174 13.03883034 12.15352650 15.31010910 15.16526837 7.23576030 6.37554698 13.03937621 7.37586870 15.37258734 15.16450184 12.01563840 6.30411056 16.58546520 7.23580740 6.37555622 14.45917796 12.15341760 15.31016938 13.03945288 13.05456390 6.97508570 15.16466453 6.33737910 14.70075992 16.58406185 13.17104070 14.60738576 14.46043171 6.21576870 7.07534696 16.58479914 6.33748680 14.70090820 14.45960007 13.05467310 6.97508174 13.04010262 6.21581910 7.07542924 15.16384564 13.17121380 14.60741898 16.58441324 13.90407690 7.87394982 14.45996030 5.48705100 13.80261872 13.03879838 13.99274790 13.68256450 15.16503360 5.39239830 7.99869378 13.03977401 5.48678880 13.80278020 15.16425500 13.90396890 7.87410294 16.58517331 5.39246820 7.99871798 14.45899045 13.99261290 13.68254514 13.03893166 14.51039700 8.95227498 15.16506454 4.87751850 12.72645660 16.58388386 14.56479570 12.58585526 14.46027208 4.81753650 9.09376446 16.58510225 4.87764600 12.72640644 14.45906950 14.51040810 8.95219446 13.04002153 4.81755090 9.09395960 15.16377713 14.56508340 12.58587198 16.58380787 14.83391130 10.14604382 14.46024573 4.55035200 11.53358074 13.03866340 14.85277350 11.38303452 15.16517878 4.52995020 10.29683358 13.04014631 4.55019780 11.53366214 15.16374126 14.83391610 10.14603106 16.58519524 4.52988480 10.29682610 14.45884646 14.85251550 11.38297776 7.66853136 24.71659110 8.97189656 9.71408679 26.14401960 9.11516650 8.06992941 27.26068560 10.72144546 7.71775690 26.02687590 12.88176252 9.04053285 25.07252190 11.06776528 6.49532396 25.37328630 11.00015884 5.48214249 25.43189910 8.54384366 7.44412252 26.94817440 8.21178842 5.81375044 27.39915330 9.94238124 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817 maximum and minimum number of plane-waves per node : 203817 203817 maximum number of plane-waves: 203817 maximum index in each direction: IXMAX= 27 IYMAX= 48 IZMAX= 35 IXMIN= -27 IYMIN= -48 IZMIN= -35 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 112 to avoid them WARNING: aliasing errors must be expected set NGY to 196 to avoid them WARNING: aliasing errors must be expected set NGZ to 144 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 446489. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 24845. kBytes fftplans : 47068. kBytes grid : 124036. kBytes one-center: 3374. kBytes wavefun : 217166. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 55 NGY = 97 NGZ = 71 (NGX =168 NGY =300 NGZ =216) gives a total of 378785 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 958.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1706 Maximum index for augmentation-charges 623 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.079 Maximum number of real-space cells 3x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1467 total energy-change (2. order) : 0.7762479E+04 (-0.3397696E+05) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -225958.57746704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.98424069 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = -0.02248018 eigenvalues EBANDS = -6404.51153345 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7762.47943966 eV energy without entropy = 7762.50191984 energy(sigma->0) = 7762.48693305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1710 total energy-change (2. order) :-0.8304718E+04 (-0.7922091E+04) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -225958.57746704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.98424069 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = 0.06516283 eigenvalues EBANDS = -14709.31669307 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -542.23807695 eV energy without entropy = -542.30323979 energy(sigma->0) = -542.25979790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1431 total energy-change (2. order) :-0.1523878E+04 (-0.1499686E+04) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -225958.57746704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.98424069 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = 0.14261132 eigenvalues EBANDS = -16233.27213726 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2066.11607265 eV energy without entropy = -2066.25868397 energy(sigma->0) = -2066.16360976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1413 total energy-change (2. order) :-0.6401644E+02 (-0.6274746E+02) number of electron 958.0000000 magnetization augmentation part 958.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -225958.57746704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.98424069 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = 0.11264959 eigenvalues EBANDS = -16297.25861072 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2130.13250785 eV energy without entropy = -2130.24515744 energy(sigma->0) = -2130.17005771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.1981711E+01 (-0.1955570E+01) number of electron 957.9999746 magnetization augmentation part 60.9167134 magnetization Broyden mixing: rms(total) = 0.80349E+01 rms(broyden)= 0.80331E+01 rms(prec ) = 0.90308E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -225958.57746704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3254.98424069 PAW double counting = 36689.93074198 -36675.73338657 entropy T*S EENTRO = 0.10759192 eigenvalues EBANDS = -16299.23526374 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2132.11421854 eV energy without entropy = -2132.22181046 energy(sigma->0) = -2132.15008252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1377 total energy-change (2. order) :-0.3000860E+03 (-0.3252005E+02) number of electron 957.9999722 magnetization augmentation part 80.4576988 magnetization Broyden mixing: rms(total) = 0.10607E+03 rms(broyden)= 0.10607E+03 rms(prec ) = 0.10648E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0027 0.0027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227700.37748225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3293.85254411 PAW double counting = 55961.19593265 -56018.10353229 entropy T*S EENTRO = 0.26747303 eigenvalues EBANDS = -14825.44447742 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2432.20021795 eV energy without entropy = -2432.46769098 energy(sigma->0) = -2432.28937563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.2098302E+02 (-0.2772580E+02) number of electron 957.9999713 magnetization augmentation part 77.7884026 magnetization Broyden mixing: rms(total) = 0.21345E+03 rms(broyden)= 0.21345E+03 rms(prec ) = 0.21372E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0063 0.0093 0.0034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227695.82953561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3295.41500850 PAW double counting = 57498.50621572 -57554.87702366 entropy T*S EENTRO = -0.14852023 eigenvalues EBANDS = -14852.65870397 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2453.18323503 eV energy without entropy = -2453.03471480 energy(sigma->0) = -2453.13372829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) : 0.1124585E+02 (-0.5336135E+01) number of electron 957.9999707 magnetization augmentation part 76.7075544 magnetization Broyden mixing: rms(total) = 0.24749E+03 rms(broyden)= 0.24749E+03 rms(prec ) = 0.24773E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0058 0.0107 0.0033 0.0033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227690.57256810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.45540251 PAW double counting = 57163.55405860 -57219.50551746 entropy T*S EENTRO = -0.15610457 eigenvalues EBANDS = -14848.12198010 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2441.93738491 eV energy without entropy = -2441.78128034 energy(sigma->0) = -2441.88535005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.1316928E+01 (-0.1941328E+01) number of electron 957.9999704 magnetization augmentation part 75.8179393 magnetization Broyden mixing: rms(total) = 0.27674E+03 rms(broyden)= 0.27674E+03 rms(prec ) = 0.27698E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0049 0.0104 0.0036 0.0027 0.0027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227690.52436596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.80879425 PAW double counting = 57126.02290093 -57181.96940816 entropy T*S EENTRO = -0.17922975 eigenvalues EBANDS = -14849.82232827 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2443.25431275 eV energy without entropy = -2443.07508300 energy(sigma->0) = -2443.19456950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1422 total energy-change (2. order) : 0.7082491E+00 (-0.9360339E-01) number of electron 957.9999704 magnetization augmentation part 75.7958066 magnetization Broyden mixing: rms(total) = 0.27692E+03 rms(broyden)= 0.27692E+03 rms(prec ) = 0.27716E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0113 0.0145 0.0145 0.0111 0.0111 0.0052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227690.42056503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3297.04956847 PAW double counting = 57088.20590108 -57144.14563515 entropy T*S EENTRO = -0.17869787 eigenvalues EBANDS = -14849.46595934 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2442.54606363 eV energy without entropy = -2442.36736576 energy(sigma->0) = -2442.48649767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) : 0.2327337E+00 (-0.4377054E-02) number of electron 957.9999704 magnetization augmentation part 75.7973335 magnetization Broyden mixing: rms(total) = 0.27689E+03 rms(broyden)= 0.27689E+03 rms(prec ) = 0.27713E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0511 0.0883 0.0750 0.0750 0.0518 0.0115 0.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227690.53668447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3297.10219237 PAW double counting = 57119.16417627 -57175.08110956 entropy T*S EENTRO = -0.17843096 eigenvalues EBANDS = -14849.19279778 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2442.31332992 eV energy without entropy = -2442.13489896 energy(sigma->0) = -2442.25385293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1476 total energy-change (2. order) : 0.1674275E+01 (-0.7637574E-03) number of electron 957.9999705 magnetization augmentation part 75.7767219 magnetization Broyden mixing: rms(total) = 0.27694E+03 rms(broyden)= 0.27694E+03 rms(prec ) = 0.27717E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1429 0.2965 0.2237 0.2237 0.1707 0.0694 0.0115 0.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227690.94234134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3297.13595422 PAW double counting = 57433.12676666 -57488.85130248 entropy T*S EENTRO = -0.17951324 eigenvalues EBANDS = -14847.33794291 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2440.63905486 eV energy without entropy = -2440.45954163 energy(sigma->0) = -2440.57921712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1476 total energy-change (2. order) : 0.1263965E+02 (-0.1450764E-01) number of electron 957.9999707 magnetization augmentation part 77.2475522 magnetization Broyden mixing: rms(total) = 0.24151E+03 rms(broyden)= 0.24151E+03 rms(prec ) = 0.24175E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1251 0.2962 0.2232 0.2232 0.1697 0.0694 0.0115 0.0050 0.0021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227689.78294031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3297.16343257 PAW double counting = 66866.33086920 -66920.42706172 entropy T*S EENTRO = -0.15589574 eigenvalues EBANDS = -14837.53712978 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2427.99940157 eV energy without entropy = -2427.84350583 energy(sigma->0) = -2427.94743633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1260 total energy-change (2. order) : 0.2485500E-02 (-0.1904715E-01) number of electron 957.9999705 magnetization augmentation part 77.0167201 magnetization Broyden mixing: rms(total) = 0.24509E+03 rms(broyden)= 0.24509E+03 rms(prec ) = 0.24533E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1187 0.3127 0.2318 0.2318 0.1754 0.0693 0.0115 0.0050 0.0153 0.0153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227689.28879414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.96317741 PAW double counting = 65927.82367917 -65982.00496314 entropy T*S EENTRO = -0.18105672 eigenvalues EBANDS = -14837.71828286 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2427.99691607 eV energy without entropy = -2427.81585935 energy(sigma->0) = -2427.93656383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1359 total energy-change (2. order) : 0.2490074E+00 (-0.2767391E-01) number of electron 957.9999708 magnetization augmentation part 77.3634043 magnetization Broyden mixing: rms(total) = 0.24053E+03 rms(broyden)= 0.24053E+03 rms(prec ) = 0.24077E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2282 0.5903 0.4036 0.4036 0.2763 0.2763 0.2373 0.0687 0.0115 0.0050 0.0089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227689.34352401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.95397215 PAW double counting = 68149.00266334 -68202.97810934 entropy T*S EENTRO = -0.12473546 eigenvalues EBANDS = -14837.66749959 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2427.74790869 eV energy without entropy = -2427.62317323 energy(sigma->0) = -2427.70633020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1278 total energy-change (2. order) : 0.1124058E+01 (-0.1825431E-02) number of electron 957.9999708 magnetization augmentation part 77.4074191 magnetization Broyden mixing: rms(total) = 0.24038E+03 rms(broyden)= 0.24038E+03 rms(prec ) = 0.24062E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2952 0.8154 0.5471 0.5471 0.3606 0.3606 0.2610 0.2610 0.0687 0.0115 0.0050 0.0089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227688.68801158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3296.94545822 PAW double counting = 69232.98161923 -69286.93324267 entropy T*S EENTRO = -0.11280885 eigenvalues EBANDS = -14837.22618953 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2426.62385096 eV energy without entropy = -2426.51104211 energy(sigma->0) = -2426.58624801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1315943E+02 (-0.3317856E-02) number of electron 957.9999707 magnetization augmentation part 77.4449653 magnetization Broyden mixing: rms(total) = 0.24046E+03 rms(broyden)= 0.24046E+03 rms(prec ) = 0.24070E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 1.0530 0.6963 0.6963 0.4245 0.4245 0.3200 0.3200 0.2669 0.0687 0.0115 0.0050 0.0089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227681.39351852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3297.14670058 PAW double counting = 79644.98895702 -79698.65661572 entropy T*S EENTRO = -0.06319034 eigenvalues EBANDS = -14831.89608288 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2413.46442564 eV energy without entropy = -2413.40123530 energy(sigma->0) = -2413.44336219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1620 total energy-change (2. order) : 0.8345175E+01 (-0.1289308E+00) number of electron 957.9999713 magnetization augmentation part 77.4087822 magnetization Broyden mixing: rms(total) = 0.24219E+03 rms(broyden)= 0.24219E+03 rms(prec ) = 0.24242E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3321 1.0603 0.6986 0.6986 0.4214 0.4214 0.3126 0.3126 0.2642 0.0687 0.0115 0.0050 0.0089 0.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.65369735 Ewald energy TEWEN = 188933.17379219 -Hartree energ DENC = -227664.94072098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3297.29495960 PAW double counting = 99277.31740158 -99330.49191424 entropy T*S EENTRO = -0.15584925 eigenvalues EBANDS = -14840.55245162 atomic energy EATOM = 47463.58183468 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2405.11925069 eV energy without entropy = -2404.96340145 energy(sigma->0) = -2405.06730095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) ---------------------------------------