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 2024.07.01 04:57:10 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.45 0.73 1.11 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE Ti_sv 26Sep2005 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Ti_sv 26Sep2005 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 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 Si 05Jan2001 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 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 = 16.25 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry Optimized for a Real-space Cutoff 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07 0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07 1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07 1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07 2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07 2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 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 Ti_sv 26Sep2005 : energy of atom 1 EATOM=-1588.0892 kinetic energy error for atom= 0.0139 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 3 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 4 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.999 0.163 0.581- 182 1.79 87 1.82 172 1.96 73 2.02 178 2.17 83 2.20 3 3.10 8 3.37 24 3.45 2 0.171 0.333 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94 3 0.006 0.167 0.456- 83 1.85 178 1.87 77 1.95 176 2.01 79 2.14 174 2.16 5 3.09 1 3.10 4 0.171 0.333 0.391- 78 1.84 95 1.84 96 1.98 77 1.99 100 2.05 81 2.05 2 2.94 6 2.98 5 0.004 0.167 0.331- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09 6 0.172 0.336 0.511- 96 1.93 92 1.96 99 1.96 82 1.97 77 1.99 73 2.03 8 2.96 4 2.98 7 0.004 0.167 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94 8 0.163 0.321 0.630- 218 1.84 73 1.86 86 1.86 103 1.97 92 2.03 6 2.96 1 3.37 25 3.44 9 0.005 0.502 0.582- 103 1.80 198 1.81 188 1.98 89 1.98 194 2.20 99 2.21 11 3.11 16 3.34 56 3.34 10 0.171 0.667 0.272- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94 11 0.006 0.503 0.457- 194 1.86 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.10 9 3.11 12 0.171 0.667 0.391- 94 1.84 111 1.84 93 1.97 112 1.99 97 2.05 116 2.05 10 2.94 14 2.99 13 0.004 0.500 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.10 14 0.175 0.672 0.511- 112 1.92 108 1.92 115 1.96 98 1.97 89 2.02 93 2.02 16 2.94 12 2.99 43 3.46 15 0.004 0.500 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94 16 0.162 0.664 0.630- 89 1.86 219 1.87 119 1.88 102 1.92 108 2.02 14 2.94 9 3.34 17 3.46 33 3.47 17 0.003 0.838 0.583- 214 1.80 119 1.81 105 1.97 204 1.99 210 2.18 115 2.25 19 3.13 24 3.32 64 3.37 16 3.46 72 3.46 18 0.171 1.000 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94 19 0.003 0.832 0.457- 115 1.85 210 1.87 208 1.95 109 2.00 206 2.17 111 2.17 21 3.11 17 3.13 20 0.171 1.000 0.391- 79 1.84 110 1.84 109 1.98 80 1.98 84 2.05 113 2.05 18 2.94 22 2.95 21 0.004 0.833 0.331- 113 1.84 212 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.11 22 0.173 0.002 0.510- 80 1.93 109 1.96 114 1.96 76 1.97 83 1.97 105 2.00 20 2.95 24 2.99 23 0.004 0.833 0.213- 117 1.84 216 1.84 107 2.05 202 2.05 21 2.94 24 0.162 0.997 0.630- 220 1.84 87 1.87 105 1.90 118 1.95 76 2.00 22 2.99 17 3.32 1 3.45 25 0.336 0.162 0.584- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.35 48 3.43 8 3.44 26 0.504 0.333 0.272- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94 27 0.339 0.169 0.458- 82 1.86 131 1.86 125 1.93 80 2.00 78 2.18 127 2.19 29 3.13 25 3.14 28 0.504 0.333 0.391- 126 1.84 143 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 3.00 29 0.338 0.167 0.331- 84 1.84 129 1.84 78 2.05 127 2.05 74 2.05 123 2.05 31 2.94 27 3.13 30 0.507 0.336 0.512- 140 1.91 144 1.93 130 1.96 147 1.97 125 2.02 121 2.04 32 2.96 28 3.00 31 0.338 0.167 0.213- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94 32 0.493 0.326 0.631- 221 1.83 121 1.86 151 1.87 134 1.95 140 2.08 30 2.96 25 3.35 33 3.44 33 0.334 0.499 0.585- 102 1.80 151 1.83 92 1.98 137 1.99 98 2.22 147 2.24 35 3.14 40 3.32 32 3.44 16 3.47 34 0.504 0.667 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94 35 0.338 0.501 0.458- 147 1.86 98 1.86 141 1.95 96 1.99 94 2.18 143 2.19 37 3.13 33 3.14 36 0.504 0.667 0.391- 142 1.84 159 1.84 160 1.98 141 1.99 145 2.05 164 2.05 34 2.94 38 2.98 37 0.338 0.500 0.331- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13 38 0.505 0.667 0.511- 156 1.93 160 1.94 163 1.96 146 1.97 141 1.98 137 2.02 40 2.97 36 2.98 39 0.338 0.500 0.213- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94 40 0.494 0.658 0.631- 217 1.81 137 1.87 167 1.90 150 1.93 156 2.03 38 2.97 33 3.32 41 0.339 0.837 0.582- 118 1.79 167 1.81 153 1.98 108 2.01 114 2.18 163 2.22 43 3.11 42 0.504 1.000 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94 43 0.339 0.834 0.456- 163 1.85 114 1.87 157 1.96 112 1.98 159 2.15 110 2.16 45 3.09 41 3.11 14 3.46 44 0.504 1.000 0.391- 127 1.84 158 1.84 157 1.98 128 1.98 132 2.05 161 2.05 42 2.94 46 3.00 45 0.338 0.833 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.09 46 0.503 0.998 0.512- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.04 48 2.96 44 3.00 47 0.338 0.833 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94 48 0.514 0.011 0.631- 124 1.85 222 1.85 135 1.88 166 1.91 153 2.11 46 2.96 49 3.38 25 3.43 65 3.46 49 0.676 0.172 0.583- 134 1.80 183 1.81 169 1.96 124 2.02 179 2.20 130 2.21 51 3.12 48 3.38 72 3.45 50 0.838 0.333 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94 51 0.669 0.165 0.457- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.16 175 2.17 53 3.11 49 3.12 52 0.838 0.333 0.391- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.92 50 2.94 53 0.671 0.167 0.331- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.11 54 0.838 0.333 0.509- 173 1.92 192 1.94 178 1.96 169 1.96 195 1.97 188 2.03 52 2.92 56 2.98 55 0.671 0.167 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94 56 0.843 0.343 0.629- 188 1.86 223 1.86 199 1.88 182 1.94 169 1.99 54 2.98 9 3.34 57 3.44 57 0.671 0.501 0.582- 150 1.81 199 1.81 185 1.99 140 2.01 146 2.18 195 2.20 59 3.11 56 3.44 58 0.838 0.667 0.272- 203 1.84 186 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94 59 0.672 0.500 0.457- 195 1.86 146 1.87 189 1.96 144 1.99 191 2.16 142 2.17 61 3.10 57 3.11 60 0.838 0.667 0.391- 207 1.84 190 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.02 61 0.671 0.500 0.331- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.10 62 0.835 0.665 0.513- 185 1.90 211 1.96 194 1.97 189 1.97 204 2.02 208 2.03 64 2.98 60 3.02 63 0.671 0.500 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94 64 0.844 0.676 0.633- 224 1.83 215 1.87 204 1.87 198 1.94 185 2.10 62 2.98 17 3.37 65 0.664 0.830 0.585- 166 1.79 215 1.83 156 1.96 201 2.01 162 2.21 211 2.25 67 3.15 72 3.36 48 3.46 66 0.838 1.000 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94 67 0.672 0.834 0.458- 211 1.86 162 1.86 205 1.94 160 2.00 207 2.18 158 2.18 69 3.12 65 3.15 68 0.838 1.000 0.391- 175 1.84 206 1.84 176 1.98 205 1.98 180 2.05 209 2.05 66 2.94 70 2.97 69 0.671 0.833 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.12 70 0.838 0.002 0.511- 172 1.91 176 1.92 179 1.96 210 1.97 205 1.99 201 2.07 68 2.97 72 2.98 71 0.671 0.833 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94 72 0.826 0.992 0.631- 225 1.84 201 1.85 183 1.89 214 1.91 172 2.07 70 2.98 65 3.36 49 3.45 17 3.46 73 0.100 0.267 0.571- 8 1.86 1 2.02 6 2.03 74 0.265 0.239 0.272- 2 1.84 31 2.05 29 2.05 75 0.077 0.094 0.272- 18 1.84 7 2.05 5 2.05 76 0.235 0.066 0.572- 25 1.95 22 1.97 24 2.00 77 0.105 0.267 0.452- 3 1.95 4 1.99 6 1.99 78 0.265 0.239 0.391- 4 1.84 29 2.05 27 2.18 79 0.077 0.094 0.391- 20 1.84 5 2.05 3 2.14 80 0.237 0.067 0.451- 22 1.93 20 1.98 27 2.00 81 0.098 0.261 0.331- 5 1.84 4 2.05 2 2.05 82 0.270 0.233 0.512- 27 1.86 6 1.97 25 2.24 83 0.070 0.100 0.510- 3 1.85 22 1.97 1 2.20 84 0.244 0.073 0.331- 29 1.84 20 2.05 18 2.05 85 0.098 0.261 0.213- 7 1.84 2 2.05 86 0.268 0.237 0.632- 25 1.82 8 1.86 87 0.075 0.100 0.630- 1 1.82 24 1.87 88 0.244 0.073 0.213- 31 1.84 18 2.05 89 0.102 0.606 0.571- 16 1.86 9 1.98 14 2.02 90 0.265 0.573 0.272- 10 1.84 39 2.05 37 2.05 91 0.077 0.427 0.272- 2 1.84 15 2.05 13 2.05 92 0.235 0.397 0.573- 6 1.96 33 1.98 8 2.03 93 0.106 0.602 0.451- 11 1.95 12 1.97 14 2.02 94 0.265 0.573 0.391- 12 1.84 37 2.05 35 2.18 95 0.077 0.427 0.391- 4 1.84 13 2.05 11 2.17 96 0.237 0.399 0.452- 6 1.93 4 1.98 35 1.99 97 0.098 0.594 0.331- 13 1.84 12 2.05 10 2.05 98 0.270 0.566 0.511- 35 1.86 14 1.97 33 2.22 99 0.071 0.435 0.511- 11 1.86 6 1.96 9 2.21 100 0.244 0.406 0.331- 37 1.84 4 2.05 2 2.05 101 0.098 0.594 0.213- 15 1.84 10 2.05 102 0.269 0.574 0.631- 33 1.80 16 1.92 103 0.084 0.439 0.628- 9 1.80 8 1.97 104 0.244 0.406 0.213- 39 1.84 2 2.05 105 0.104 0.935 0.570- 24 1.90 17 1.97 22 2.00 106 0.265 0.906 0.272- 18 1.84 47 2.05 45 2.05 107 0.077 0.761 0.272- 10 1.84 23 2.05 21 2.05 108 0.238 0.733 0.572- 14 1.92 41 2.01 16 2.02 109 0.105 0.934 0.451- 22 1.96 20 1.98 19 2.00 110 0.265 0.906 0.391- 20 1.84 45 2.05 43 2.16 111 0.077 0.761 0.391- 12 1.84 21 2.05 19 2.17 112 0.238 0.734 0.451- 14 1.92 43 1.98 12 1.99 113 0.098 0.927 0.331- 21 1.84 20 2.05 18 2.05 114 0.272 0.900 0.510- 43 1.87 22 1.96 41 2.18 115 0.071 0.768 0.510- 19 1.85 14 1.96 17 2.25 116 0.244 0.739 0.331- 45 1.84 12 2.05 10 2.05 117 0.098 0.927 0.213- 23 1.84 18 2.05 118 0.272 0.909 0.628- 41 1.79 24 1.95 119 0.083 0.774 0.630- 17 1.81 16 1.88 120 0.244 0.739 0.213- 47 1.84 10 2.05 121 0.438 0.263 0.572- 32 1.86 25 2.01 30 2.04 122 0.598 0.239 0.272- 26 1.84 55 2.05 53 2.05 123 0.410 0.094 0.272- 42 1.84 31 2.05 29 2.05 124 0.573 0.070 0.573- 48 1.85 49 2.02 46 2.04 125 0.438 0.267 0.451- 27 1.93 28 1.98 30 2.02 126 0.598 0.239 0.391- 28 1.84 53 2.05 51 2.16 127 0.410 0.094 0.391- 44 1.84 29 2.05 27 2.19 128 0.571 0.067 0.451- 51 1.93 44 1.98 46 2.02 129 0.432 0.261 0.331- 29 1.84 28 2.05 26 2.05 130 0.606 0.234 0.511- 51 1.86 30 1.96 49 2.21 131 0.404 0.101 0.511- 27 1.86 46 1.97 25 2.21 132 0.577 0.073 0.331- 53 1.84 44 2.05 42 2.05 133 0.432 0.261 0.213- 31 1.84 26 2.05 134 0.612 0.251 0.628- 49 1.80 32 1.95 135 0.401 0.087 0.632- 25 1.81 48 1.88 136 0.577 0.073 0.213- 55 1.84 42 2.05 137 0.435 0.598 0.571- 40 1.87 33 1.99 38 2.02 138 0.598 0.573 0.272- 34 1.84 63 2.05 61 2.05 139 0.410 0.427 0.272- 26 1.84 39 2.05 37 2.05 140 0.567 0.401 0.571- 30 1.91 57 2.01 32 2.08 141 0.438 0.600 0.451- 35 1.95 38 1.98 36 1.99 142 0.598 0.573 0.391- 36 1.84 61 2.05 59 2.17 143 0.410 0.427 0.391- 28 1.84 37 2.05 35 2.19 144 0.570 0.399 0.452- 30 1.93 59 1.99 28 1.99 145 0.432 0.594 0.331- 37 1.84 36 2.05 34 2.05 146 0.605 0.565 0.511- 59 1.87 38 1.97 57 2.18 147 0.402 0.432 0.511- 35 1.86 30 1.97 33 2.24 148 0.577 0.406 0.331- 61 1.84 28 2.05 26 2.05 149 0.432 0.594 0.213- 39 1.84 34 2.05 150 0.607 0.576 0.630- 57 1.81 40 1.93 151 0.410 0.433 0.633- 33 1.83 32 1.87 152 0.577 0.406 0.213- 63 1.84 26 2.05 153 0.440 0.936 0.570- 46 1.88 41 1.98 48 2.11 154 0.598 0.906 0.272- 42 1.84 71 2.05 69 2.05 155 0.410 0.761 0.272- 34 1.84 47 2.05 45 2.05 156 0.567 0.729 0.572- 38 1.93 65 1.96 40 2.03 157 0.439 0.935 0.452- 46 1.95 43 1.96 44 1.98 158 0.598 0.906 0.391- 44 1.84 69 2.05 67 2.18 159 0.410 0.761 0.391- 36 1.84 45 2.05 43 2.15 160 0.570 0.732 0.452- 38 1.94 36 1.98 67 2.00 161 0.432 0.927 0.331- 45 1.84 44 2.05 42 2.05 162 0.604 0.899 0.511- 67 1.86 46 1.97 65 2.21 163 0.404 0.767 0.510- 43 1.85 38 1.96 41 2.22 164 0.577 0.739 0.331- 69 1.84 36 2.05 34 2.05 165 0.432 0.927 0.213- 47 1.84 42 2.05 166 0.590 0.896 0.631- 65 1.79 48 1.91 167 0.414 0.770 0.629- 41 1.81 40 1.90 168 0.577 0.739 0.213- 71 1.84 34 2.05 169 0.775 0.271 0.571- 49 1.96 54 1.96 56 1.99 170 0.932 0.239 0.272- 50 1.84 7 2.05 5 2.05 171 0.744 0.094 0.272- 66 1.84 55 2.05 53 2.05 172 0.902 0.062 0.570- 70 1.91 1 1.96 72 2.07 173 0.772 0.268 0.451- 54 1.92 52 1.97 51 2.02 174 0.932 0.239 0.391- 52 1.84 5 2.05 3 2.16 175 0.744 0.094 0.391- 68 1.84 53 2.05 51 2.17 176 0.903 0.065 0.452- 70 1.92 68 1.98 3 2.01 177 0.765 0.261 0.331- 53 1.84 52 2.05 50 2.05 178 0.938 0.232 0.510- 3 1.87 54 1.96 1 2.17 179 0.737 0.101 0.511- 51 1.86 70 1.96 49 2.20 180 0.910 0.073 0.331- 5 1.84 68 2.05 66 2.05 181 0.765 0.261 0.213- 55 1.84 50 2.05 182 0.923 0.227 0.628- 1 1.79 56 1.94 183 0.749 0.105 0.631- 49 1.81 72 1.89 184 0.910 0.073 0.213- 7 1.84 66 2.05 185 0.774 0.600 0.571- 62 1.90 57 1.99 64 2.10 186 0.932 0.573 0.272- 58 1.84 15 2.05 13 2.05 187 0.744 0.427 0.272- 50 1.84 63 2.05 61 2.05 188 0.908 0.399 0.571- 56 1.86 9 1.98 54 2.03 189 0.771 0.601 0.452- 59 1.96 62 1.97 60 1.99 190 0.932 0.573 0.391- 60 1.84 13 2.05 11 2.16 191 0.744 0.427 0.391- 52 1.84 61 2.05 59 2.16 192 0.904 0.400 0.451- 54 1.94 52 1.98 11 2.00 193 0.765 0.594 0.331- 61 1.84 60 2.05 58 2.05 194 0.939 0.567 0.510- 11 1.86 62 1.97 9 2.20 195 0.738 0.434 0.511- 59 1.86 54 1.97 57 2.20 196 0.910 0.406 0.331- 13 1.84 52 2.05 50 2.05 197 0.765 0.594 0.213- 63 1.84 58 2.05 198 0.926 0.563 0.630- 9 1.81 64 1.94 199 0.737 0.427 0.630- 57 1.81 56 1.88 200 0.910 0.406 0.213- 15 1.84 50 2.05 201 0.766 0.932 0.573- 72 1.85 65 2.01 70 2.07 202 0.932 0.906 0.272- 66 1.84 23 2.05 21 2.05 203 0.744 0.761 0.272- 58 1.84 71 2.05 69 2.05 204 0.904 0.735 0.573- 64 1.87 17 1.99 62 2.02 205 0.771 0.933 0.451- 67 1.94 68 1.98 70 1.99 206 0.932 0.906 0.391- 68 1.84 21 2.05 19 2.17 207 0.744 0.761 0.391- 60 1.84 69 2.05 67 2.18 208 0.904 0.733 0.451- 19 1.95 60 1.98 62 2.03 209 0.765 0.927 0.331- 69 1.84 68 2.05 66 2.05 210 0.937 0.899 0.511- 19 1.87 70 1.97 17 2.18 211 0.736 0.766 0.511- 67 1.86 62 1.96 65 2.25 212 0.910 0.739 0.331- 21 1.84 60 2.05 58 2.05 213 0.765 0.927 0.213- 71 1.84 66 2.05 214 0.939 0.913 0.631- 17 1.80 72 1.91 215 0.735 0.757 0.632- 65 1.83 64 1.87 216 0.910 0.739 0.213- 23 1.84 58 2.05 217 0.469 0.632 0.701- 241 1.16 40 1.81 218 0.116 0.304 0.699- 242 0.98 8 1.84 219 0.124 0.638 0.701- 243 0.98 16 1.87 220 0.148 0.970 0.703- 244 0.97 24 1.84 221 0.471 0.271 0.697- 245 0.98 32 1.83 222 0.562 0.055 0.696- 246 0.98 48 1.85 223 0.881 0.357 0.701- 247 0.98 56 1.86 224 0.900 0.715 0.696- 248 0.98 64 1.83 225 0.786 0.952 0.698- 249 0.98 72 1.84 226 0.583 0.633 0.769- 231 1.43 227 0.430 0.640 0.822- 229 1.82 230 1.84 228 1.84 228 0.369 0.523 0.827- 233 1.08 232 1.09 234 1.11 227 1.84 229 0.496 0.666 0.884- 235 1.08 236 1.08 237 1.11 227 1.82 230 0.350 0.742 0.805- 239 1.08 240 1.09 238 1.11 227 1.84 231 0.656 0.569 0.789- 250 1.06 252 1.09 251 1.11 226 1.43 232 0.331 0.505 0.790- 228 1.09 233 0.415 0.462 0.838- 228 1.08 234 0.313 0.524 0.860- 228 1.11 235 0.544 0.607 0.895- 229 1.08 236 0.535 0.733 0.880- 229 1.08 237 0.444 0.674 0.918- 229 1.11 238 0.293 0.748 0.836- 230 1.11 239 0.386 0.811 0.802- 230 1.08 240 0.312 0.729 0.767- 230 1.09 241 0.545 0.623 0.720- 217 1.16 242 0.065 0.347 0.712- 218 0.98 243 0.150 0.579 0.717- 219 0.98 244 0.191 0.926 0.722- 220 0.97 245 0.500 0.209 0.708- 221 0.98 246 0.624 0.032 0.709- 222 0.98 247 0.901 0.298 0.720- 223 0.98 248 0.965 0.694 0.707- 224 0.98 249 0.813 0.893 0.714- 225 0.98 250 0.637 0.495 0.786- 231 1.06 251 0.722 0.582 0.765- 231 1.11 252 0.675 0.596 0.829- 231 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.8353400000 C/A-ratio = 1.7901952536 Lattice vectors: A1 = ( 13.8353400000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.8353400000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.7679600000) 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 : 4740.9995 direct lattice vectors reciprocal lattice vectors 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000 0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742 length of vectors 13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742 position of ions in fractional coordinates (direct lattice) 0.999018910 0.163285500 0.581177830 0.170928820 0.333271010 0.272080110 0.006356610 0.167162640 0.456229580 0.170928820 0.333271010 0.390862200 0.004262150 0.166604340 0.331471160 0.172156460 0.336027880 0.511368910 0.004262150 0.166604340 0.212689070 0.162895930 0.320718950 0.630303200 0.004674290 0.501829470 0.582406360 0.170928820 0.666604340 0.272080110 0.005922810 0.502646130 0.456798040 0.170928820 0.666604340 0.390862200 0.004262150 0.499937680 0.331471160 0.175488510 0.672227950 0.511449490 0.004262150 0.499937680 0.212689070 0.162262080 0.663554140 0.629654340 0.003354050 0.837756410 0.583422640 0.170928820 0.999937680 0.272080110 0.003046530 0.832326730 0.457102640 0.170928820 0.999937680 0.390862200 0.004262150 0.833271010 0.331471160 0.173108040 0.001534890 0.510002470 0.004262150 0.833271010 0.212689070 0.162300390 0.996921370 0.630403590 0.335640430 0.162163970 0.584371670 0.504262150 0.333271010 0.272080110 0.339062730 0.169164810 0.457726240 0.504262150 0.333271010 0.390862200 0.337595480 0.166604340 0.331471160 0.507310130 0.336178210 0.512090530 0.337595480 0.166604340 0.212689070 0.492639360 0.325979520 0.631140580 0.333676910 0.498594330 0.584717360 0.504262150 0.666604340 0.272080110 0.338184230 0.500851880 0.457800650 0.504262150 0.666604340 0.390862200 0.337595480 0.499937680 0.331471160 0.505067820 0.667438350 0.511030220 0.337595480 0.499937680 0.212689070 0.493657500 0.657700610 0.630632120 0.339336170 0.836620970 0.581778090 0.504262150 0.999937680 0.272080110 0.338929500 0.834060940 0.456222260 0.504262150 0.999937680 0.390862200 0.337595480 0.833271010 0.331471160 0.502836530 0.998373380 0.512008010 0.337595480 0.833271010 0.212689070 0.513887120 0.011378450 0.631017700 0.676264780 0.171989530 0.582835150 0.837595480 0.333271010 0.272080110 0.669022630 0.164961860 0.456867480 0.837595480 0.333271010 0.390862200 0.670928820 0.166604340 0.331471160 0.838397740 0.333037920 0.508927680 0.670928820 0.166604340 0.212689070 0.843246600 0.342519290 0.628997590 0.670759340 0.500574230 0.582207880 0.837595480 0.666604340 0.272080110 0.671972500 0.500074710 0.456606050 0.837595480 0.666604340 0.390862200 0.670928820 0.499937680 0.331471160 0.835199490 0.664942030 0.512947690 0.670928820 0.499937680 0.212689070 0.844122360 0.676451630 0.632904210 0.664438370 0.829780830 0.584563820 0.837595480 0.999937680 0.272080110 0.672052860 0.833785700 0.457549160 0.837595480 0.999937680 0.390862200 0.670928820 0.833271010 0.331471160 0.838318840 0.001714120 0.510817430 0.670928820 0.833271010 0.212689070 0.825504230 0.991790370 0.630682410 0.099984100 0.266931180 0.571153890 0.264962150 0.239237680 0.272080110 0.076895480 0.093971010 0.272080110 0.234827410 0.065790510 0.572120270 0.104847500 0.267260840 0.451705320 0.264962150 0.239237680 0.390862200 0.076895480 0.093971010 0.390862200 0.237424950 0.066533400 0.451257570 0.098295480 0.260637680 0.331471160 0.270401230 0.232571040 0.511634560 0.069976290 0.100036860 0.510191150 0.243562150 0.072571010 0.331471160 0.098295480 0.260637680 0.212689070 0.268251380 0.237245240 0.631582560 0.075144090 0.100408790 0.629604830 0.243562150 0.072571010 0.212689070 0.101624060 0.605551130 0.571220020 0.264962150 0.572571010 0.272080110 0.076895480 0.427304340 0.272080110 0.234699650 0.397498570 0.573271970 0.105642600 0.601545670 0.451453430 0.264962150 0.572571010 0.390862200 0.076895480 0.427304340 0.390862200 0.236665140 0.399036350 0.451787330 0.098295480 0.593971010 0.331471160 0.270232860 0.565611540 0.511478420 0.071300290 0.435207220 0.510541230 0.243562150 0.405904340 0.331471160 0.098295480 0.593971010 0.212689070 0.268516350 0.574257780 0.631175000 0.083510130 0.439200310 0.628329130 0.243562150 0.405904340 0.212689070 0.104032070 0.935301600 0.570303320 0.264962150 0.905904340 0.272080110 0.076895480 0.760637680 0.272080110 0.238443860 0.733152410 0.571744160 0.104982940 0.934441370 0.451452300 0.264962150 0.905904340 0.390862200 0.076895480 0.760637680 0.390862200 0.237802010 0.733619560 0.451233300 0.098295480 0.927304340 0.331471160 0.272414020 0.900187290 0.510383480 0.071425320 0.768348570 0.510499280 0.243562150 0.739237680 0.331471160 0.098295480 0.927304340 0.212689070 0.272305400 0.908983190 0.628405970 0.082515730 0.773957260 0.629660680 0.243562150 0.739237680 0.212689070 0.437665440 0.263334590 0.572424150 0.598295480 0.239237680 0.272080110 0.410228820 0.093971010 0.272080110 0.573161170 0.069762750 0.572688460 0.437828920 0.267229620 0.451377120 0.598295480 0.239237680 0.390862200 0.410228820 0.093971010 0.390862200 0.571019220 0.066685190 0.450919880 0.431628820 0.260637680 0.331471160 0.605931750 0.234270220 0.510701920 0.403936290 0.100871720 0.511419350 0.576895480 0.072571010 0.331471160 0.431628820 0.260637680 0.212689070 0.611818750 0.251189090 0.627650030 0.400805970 0.087123570 0.631790520 0.576895480 0.072571010 0.212689070 0.435222280 0.598077700 0.571320380 0.598295480 0.572571010 0.272080110 0.410228820 0.427304340 0.272080110 0.567271560 0.400570330 0.571341770 0.437664450 0.599613360 0.451352270 0.598295480 0.572571010 0.390862200 0.410228820 0.427304340 0.390862200 0.570044890 0.399407970 0.451867110 0.431628820 0.593971010 0.331471160 0.604672900 0.565266380 0.510863050 0.402036550 0.432264640 0.511486680 0.576895480 0.405904340 0.331471160 0.431628820 0.593971010 0.212689070 0.606786980 0.576205890 0.629666980 0.409575420 0.432735160 0.632550720 0.576895480 0.405904340 0.212689070 0.440234420 0.935917040 0.569516420 0.598295480 0.905904340 0.272080110 0.410228820 0.760637680 0.272080110 0.566967240 0.729438760 0.571801930 0.438757690 0.934578320 0.451733850 0.598295480 0.905904340 0.390862200 0.410228820 0.760637680 0.390862200 0.569994580 0.731929460 0.451747240 0.431628820 0.927304340 0.331471160 0.604435850 0.898790050 0.511330620 0.404111160 0.766882600 0.509840950 0.576895480 0.739237680 0.331471160 0.431628820 0.927304340 0.212689070 0.590229650 0.896087520 0.630991520 0.414390780 0.770142920 0.628936860 0.576895480 0.739237680 0.212689070 0.775274380 0.270546350 0.570751290 0.931628820 0.239237680 0.272080110 0.743562150 0.093971010 0.272080110 0.901767200 0.062370960 0.570288600 0.772137970 0.267653560 0.451398030 0.931628820 0.239237680 0.390862200 0.743562150 0.093971010 0.390862200 0.903044380 0.065098460 0.451833450 0.764962150 0.260637680 0.331471160 0.937701080 0.231852660 0.510062640 0.737340690 0.101085580 0.510893820 0.910228820 0.072571010 0.331471160 0.764962150 0.260637680 0.212689070 0.922732970 0.227148970 0.627690590 0.749006580 0.105059990 0.630829450 0.910228820 0.072571010 0.212689070 0.773703150 0.599541150 0.571092430 0.931628820 0.572571010 0.272080110 0.743562150 0.427304340 0.272080110 0.907723580 0.398919190 0.571000060 0.771495830 0.600529340 0.451746230 0.931628820 0.572571010 0.390862200 0.743562150 0.427304340 0.390862200 0.904459640 0.400036140 0.450968990 0.764962150 0.593971010 0.331471160 0.938619990 0.567497180 0.510497090 0.737728560 0.434143800 0.510642790 0.910228820 0.405904340 0.331471160 0.764962150 0.593971010 0.212689070 0.926155990 0.563320150 0.629716290 0.736970420 0.426704780 0.630041090 0.910228820 0.405904340 0.212689070 0.766054730 0.931618010 0.572875380 0.931628820 0.905904340 0.272080110 0.743562150 0.760637680 0.272080110 0.904363700 0.734620100 0.573387230 0.770694130 0.933079330 0.451105510 0.931628820 0.905904340 0.390862200 0.743562150 0.760637680 0.390862200 0.903698360 0.733058950 0.451238180 0.764962150 0.927304340 0.331471160 0.936775420 0.898683730 0.511243070 0.736006650 0.765614760 0.511404470 0.910228820 0.739237680 0.331471160 0.764962150 0.927304340 0.212689070 0.938922830 0.912628850 0.630612930 0.735386420 0.756688680 0.631680020 0.910228820 0.739237680 0.212689070 0.469068300 0.631536670 0.701048990 0.116159760 0.303893730 0.699306020 0.124491870 0.638387890 0.700712140 0.148193370 0.970267950 0.702809500 0.470529660 0.270840710 0.697131750 0.561535390 0.055316610 0.696237950 0.880608690 0.356615320 0.700898480 0.900202010 0.714940620 0.696468330 0.786059110 0.952125790 0.698283800 0.583227880 0.632946250 0.768676080 0.430349950 0.640292650 0.821759430 0.368782270 0.522747580 0.827463370 0.496243130 0.665699000 0.883859430 0.350257670 0.741996940 0.804927300 0.655873120 0.568940020 0.789259930 0.331230940 0.505159690 0.790141080 0.415315660 0.462259190 0.837506700 0.312562840 0.524403500 0.859519910 0.543826670 0.606864140 0.895129360 0.535206560 0.733406560 0.880192530 0.444318480 0.673829300 0.917513320 0.293109550 0.748135010 0.836452050 0.385810980 0.811402240 0.802169490 0.312258160 0.729404800 0.767110340 0.544946250 0.622905020 0.720308820 0.064921920 0.347435440 0.711889090 0.150014050 0.578788500 0.716991470 0.191416510 0.926415980 0.721669100 0.499852680 0.209276310 0.708018540 0.624278550 0.031680410 0.708925490 0.900556490 0.298391710 0.720379600 0.965228660 0.693666980 0.706944660 0.812960030 0.893080500 0.713838580 0.636600720 0.494639860 0.786213280 0.721717800 0.582032230 0.764577130 0.674758420 0.595660590 0.829389060 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 ---------------------------------------------------------------------------------------- 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) 0.072278672 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.040374742 0.000000000 0.000000000 1.000000000 Length of vectors 0.072278672 0.072278672 0.040374742 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= 1098 number of dos NEDOS = 301 number of ions NIONS = 252 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 617400 max r-space proj IRMAX = 1485 max aug-charges IRDMAX= 5255 dimension x,y,z NGX = 70 NGY = 70 NGZ = 126 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 252 support grid NGXF= 140 NGYF= 140 NGZF= 252 ions per type = 72 154 1 4 21 NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.46 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.82, 16.82, 16.91 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. 22.56 22.56 40.39*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 -0.00050 -0.00050 ROPT = -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= -0.437E-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 = 47.88 16.00 28.09 12.01 1.00 Ionic Valenz ZVAL = 12.00 6.00 4.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.45 0.73 1.11 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1829.0000 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 = 0.23E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 18.81 126.96 Fermi-wavevector in a.u.,A,eV,Ry = 1.191762 2.252103 19.324300 1.420296 Thomas-Fermi vector in A = 2.327816 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 183 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 : 4741.00 direct lattice vectors reciprocal lattice vectors 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000 0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742 length of vectors 13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742 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) 0.99901891 0.16328550 0.58117783 0.17092882 0.33327101 0.27208011 0.00635661 0.16716264 0.45622958 0.17092882 0.33327101 0.39086220 0.00426215 0.16660434 0.33147116 0.17215646 0.33602788 0.51136891 0.00426215 0.16660434 0.21268907 0.16289593 0.32071895 0.63030320 0.00467429 0.50182947 0.58240636 0.17092882 0.66660434 0.27208011 0.00592281 0.50264613 0.45679804 0.17092882 0.66660434 0.39086220 0.00426215 0.49993768 0.33147116 0.17548851 0.67222795 0.51144949 0.00426215 0.49993768 0.21268907 0.16226208 0.66355414 0.62965434 0.00335405 0.83775641 0.58342264 0.17092882 0.99993768 0.27208011 0.00304653 0.83232673 0.45710264 0.17092882 0.99993768 0.39086220 0.00426215 0.83327101 0.33147116 0.17310804 0.00153489 0.51000247 0.00426215 0.83327101 0.21268907 0.16230039 0.99692137 0.63040359 0.33564043 0.16216397 0.58437167 0.50426215 0.33327101 0.27208011 0.33906273 0.16916481 0.45772624 0.50426215 0.33327101 0.39086220 0.33759548 0.16660434 0.33147116 0.50731013 0.33617821 0.51209053 0.33759548 0.16660434 0.21268907 0.49263936 0.32597952 0.63114058 0.33367691 0.49859433 0.58471736 0.50426215 0.66660434 0.27208011 0.33818423 0.50085188 0.45780065 0.50426215 0.66660434 0.39086220 0.33759548 0.49993768 0.33147116 0.50506782 0.66743835 0.51103022 0.33759548 0.49993768 0.21268907 0.49365750 0.65770061 0.63063212 0.33933617 0.83662097 0.58177809 0.50426215 0.99993768 0.27208011 0.33892950 0.83406094 0.45622226 0.50426215 0.99993768 0.39086220 0.33759548 0.83327101 0.33147116 0.50283653 0.99837338 0.51200801 0.33759548 0.83327101 0.21268907 0.51388712 0.01137845 0.63101770 0.67626478 0.17198953 0.58283515 0.83759548 0.33327101 0.27208011 0.66902263 0.16496186 0.45686748 0.83759548 0.33327101 0.39086220 0.67092882 0.16660434 0.33147116 0.83839774 0.33303792 0.50892768 0.67092882 0.16660434 0.21268907 0.84324660 0.34251929 0.62899759 0.67075934 0.50057423 0.58220788 0.83759548 0.66660434 0.27208011 0.67197250 0.50007471 0.45660605 0.83759548 0.66660434 0.39086220 0.67092882 0.49993768 0.33147116 0.83519949 0.66494203 0.51294769 0.67092882 0.49993768 0.21268907 0.84412236 0.67645163 0.63290421 0.66443837 0.82978083 0.58456382 0.83759548 0.99993768 0.27208011 0.67205286 0.83378570 0.45754916 0.83759548 0.99993768 0.39086220 0.67092882 0.83327101 0.33147116 0.83831884 0.00171412 0.51081743 0.67092882 0.83327101 0.21268907 0.82550423 0.99179037 0.63068241 0.09998410 0.26693118 0.57115389 0.26496215 0.23923768 0.27208011 0.07689548 0.09397101 0.27208011 0.23482741 0.06579051 0.57212027 0.10484750 0.26726084 0.45170532 0.26496215 0.23923768 0.39086220 0.07689548 0.09397101 0.39086220 0.23742495 0.06653340 0.45125757 0.09829548 0.26063768 0.33147116 0.27040123 0.23257104 0.51163456 0.06997629 0.10003686 0.51019115 0.24356215 0.07257101 0.33147116 0.09829548 0.26063768 0.21268907 0.26825138 0.23724524 0.63158256 0.07514409 0.10040879 0.62960483 0.24356215 0.07257101 0.21268907 0.10162406 0.60555113 0.57122002 0.26496215 0.57257101 0.27208011 0.07689548 0.42730434 0.27208011 0.23469965 0.39749857 0.57327197 0.10564260 0.60154567 0.45145343 0.26496215 0.57257101 0.39086220 0.07689548 0.42730434 0.39086220 0.23666514 0.39903635 0.45178733 0.09829548 0.59397101 0.33147116 0.27023286 0.56561154 0.51147842 0.07130029 0.43520722 0.51054123 0.24356215 0.40590434 0.33147116 0.09829548 0.59397101 0.21268907 0.26851635 0.57425778 0.63117500 0.08351013 0.43920031 0.62832913 0.24356215 0.40590434 0.21268907 0.10403207 0.93530160 0.57030332 0.26496215 0.90590434 0.27208011 0.07689548 0.76063768 0.27208011 0.23844386 0.73315241 0.57174416 0.10498294 0.93444137 0.45145230 0.26496215 0.90590434 0.39086220 0.07689548 0.76063768 0.39086220 0.23780201 0.73361956 0.45123330 0.09829548 0.92730434 0.33147116 0.27241402 0.90018729 0.51038348 0.07142532 0.76834857 0.51049928 0.24356215 0.73923768 0.33147116 0.09829548 0.92730434 0.21268907 0.27230540 0.90898319 0.62840597 0.08251573 0.77395726 0.62966068 0.24356215 0.73923768 0.21268907 0.43766544 0.26333459 0.57242415 0.59829548 0.23923768 0.27208011 0.41022882 0.09397101 0.27208011 0.57316117 0.06976275 0.57268846 0.43782892 0.26722962 0.45137712 0.59829548 0.23923768 0.39086220 0.41022882 0.09397101 0.39086220 0.57101922 0.06668519 0.45091988 0.43162882 0.26063768 0.33147116 0.60593175 0.23427022 0.51070192 0.40393629 0.10087172 0.51141935 0.57689548 0.07257101 0.33147116 0.43162882 0.26063768 0.21268907 0.61181875 0.25118909 0.62765003 0.40080597 0.08712357 0.63179052 0.57689548 0.07257101 0.21268907 0.43522228 0.59807770 0.57132038 0.59829548 0.57257101 0.27208011 0.41022882 0.42730434 0.27208011 0.56727156 0.40057033 0.57134177 0.43766445 0.59961336 0.45135227 0.59829548 0.57257101 0.39086220 0.41022882 0.42730434 0.39086220 0.57004489 0.39940797 0.45186711 0.43162882 0.59397101 0.33147116 0.60467290 0.56526638 0.51086305 0.40203655 0.43226464 0.51148668 0.57689548 0.40590434 0.33147116 0.43162882 0.59397101 0.21268907 0.60678698 0.57620589 0.62966698 0.40957542 0.43273516 0.63255072 0.57689548 0.40590434 0.21268907 0.44023442 0.93591704 0.56951642 0.59829548 0.90590434 0.27208011 0.41022882 0.76063768 0.27208011 0.56696724 0.72943876 0.57180193 0.43875769 0.93457832 0.45173385 0.59829548 0.90590434 0.39086220 0.41022882 0.76063768 0.39086220 0.56999458 0.73192946 0.45174724 0.43162882 0.92730434 0.33147116 0.60443585 0.89879005 0.51133062 0.40411116 0.76688260 0.50984095 0.57689548 0.73923768 0.33147116 0.43162882 0.92730434 0.21268907 0.59022965 0.89608752 0.63099152 0.41439078 0.77014292 0.62893686 0.57689548 0.73923768 0.21268907 0.77527438 0.27054635 0.57075129 0.93162882 0.23923768 0.27208011 0.74356215 0.09397101 0.27208011 0.90176720 0.06237096 0.57028860 0.77213797 0.26765356 0.45139803 0.93162882 0.23923768 0.39086220 0.74356215 0.09397101 0.39086220 0.90304438 0.06509846 0.45183345 0.76496215 0.26063768 0.33147116 0.93770108 0.23185266 0.51006264 0.73734069 0.10108558 0.51089382 0.91022882 0.07257101 0.33147116 0.76496215 0.26063768 0.21268907 0.92273297 0.22714897 0.62769059 0.74900658 0.10505999 0.63082945 0.91022882 0.07257101 0.21268907 0.77370315 0.59954115 0.57109243 0.93162882 0.57257101 0.27208011 0.74356215 0.42730434 0.27208011 0.90772358 0.39891919 0.57100006 0.77149583 0.60052934 0.45174623 0.93162882 0.57257101 0.39086220 0.74356215 0.42730434 0.39086220 0.90445964 0.40003614 0.45096899 0.76496215 0.59397101 0.33147116 0.93861999 0.56749718 0.51049709 0.73772856 0.43414380 0.51064279 0.91022882 0.40590434 0.33147116 0.76496215 0.59397101 0.21268907 0.92615599 0.56332015 0.62971629 0.73697042 0.42670478 0.63004109 0.91022882 0.40590434 0.21268907 0.76605473 0.93161801 0.57287538 0.93162882 0.90590434 0.27208011 0.74356215 0.76063768 0.27208011 0.90436370 0.73462010 0.57338723 0.77069413 0.93307933 0.45110551 0.93162882 0.90590434 0.39086220 0.74356215 0.76063768 0.39086220 0.90369836 0.73305895 0.45123818 0.76496215 0.92730434 0.33147116 0.93677542 0.89868373 0.51124307 0.73600665 0.76561476 0.51140447 0.91022882 0.73923768 0.33147116 0.76496215 0.92730434 0.21268907 0.93892283 0.91262885 0.63061293 0.73538642 0.75668868 0.63168002 0.91022882 0.73923768 0.21268907 0.46906830 0.63153667 0.70104899 0.11615976 0.30389373 0.69930602 0.12449187 0.63838789 0.70071214 0.14819337 0.97026795 0.70280950 0.47052966 0.27084071 0.69713175 0.56153539 0.05531661 0.69623795 0.88060869 0.35661532 0.70089848 0.90020201 0.71494062 0.69646833 0.78605911 0.95212579 0.69828380 0.58322788 0.63294625 0.76867608 0.43034995 0.64029265 0.82175943 0.36878227 0.52274758 0.82746337 0.49624313 0.66569900 0.88385943 0.35025767 0.74199694 0.80492730 0.65587312 0.56894002 0.78925993 0.33123094 0.50515969 0.79014108 0.41531566 0.46225919 0.83750670 0.31256284 0.52440350 0.85951991 0.54382667 0.60686414 0.89512936 0.53520656 0.73340656 0.88019253 0.44431848 0.67382930 0.91751332 0.29310955 0.74813501 0.83645205 0.38581098 0.81140224 0.80216949 0.31225816 0.72940480 0.76711034 0.54494625 0.62290502 0.72030882 0.06492192 0.34743544 0.71188909 0.15001405 0.57878850 0.71699147 0.19141651 0.92641598 0.72166910 0.49985268 0.20927631 0.70801854 0.62427855 0.03168041 0.70892549 0.90055649 0.29839171 0.72037960 0.96522866 0.69366698 0.70694466 0.81296003 0.89308050 0.71383858 0.63660072 0.49463986 0.78621328 0.72171780 0.58203223 0.76457713 0.67475842 0.59566059 0.82938906 position of ions in cartesian coordinates (Angst): 13.82176629 2.25911041 14.39458925 2.36485834 4.61091774 6.73886928 0.08794586 2.31275196 11.29987599 2.36485834 4.61091774 9.68085934 0.05896829 2.30502769 8.20986443 2.38184316 4.64905997 12.66556471 0.05896829 2.30502769 5.26787438 2.25372058 4.43725572 15.61132445 0.06467039 6.94298134 14.42501743 2.36485834 9.22269769 6.73886928 0.08194409 6.95428011 11.31395558 2.36485834 9.22269769 9.68085934 0.05896829 6.91680778 8.20986443 2.42794320 9.30050225 12.66756051 0.05896829 6.91680778 5.26787438 2.24495105 9.18049714 15.59525351 0.04640442 11.59064477 14.45018861 2.36485834 13.83447778 6.73886928 0.04214978 11.51552330 11.32149990 2.36485834 13.83447778 9.68085934 0.05896829 11.52858774 8.20986443 2.39500859 0.02123573 12.63172078 0.05896829 11.52858774 5.26787438 2.24548108 13.79274611 15.61381090 4.64369947 2.24359366 14.47369415 6.97663829 4.61091774 6.73886928 4.69104815 2.34045266 11.33694520 6.97663829 4.61091774 9.68085934 4.67074825 2.30502769 8.20986443 7.01880813 4.65113984 12.68343776 4.67074825 2.30502769 5.26787438 6.81583304 4.51003749 15.63206464 4.61653350 6.89822208 14.48225618 6.97663829 9.22269769 6.73886928 4.67889380 6.92945605 11.33878819 6.97663829 9.22269769 9.68085934 4.67074825 6.91680778 8.20986443 6.98778501 9.23423650 12.65717605 4.67074825 6.91680778 5.26787438 6.82991936 9.09951156 15.61947112 4.69483129 11.57493557 14.40945646 6.97663829 13.83447778 6.73886928 4.68920487 11.53951669 11.29969469 6.97663829 13.83447778 9.68085934 4.67074825 11.52858774 8.20986443 6.95691436 13.81283516 12.68139391 4.67074825 11.52858774 5.26787438 7.10980303 0.15742472 15.62902115 9.35635316 2.37953362 14.43563768 11.58841825 4.61091774 6.73886928 9.25615555 2.28230342 11.31567547 11.58841825 4.61091774 9.68085934 9.28252834 2.30502769 8.20986443 11.59951779 4.60769286 12.60510042 9.28252834 2.30502769 5.26787438 11.66660341 4.73887083 15.57898715 9.28018353 6.92561467 14.42010148 11.58841825 9.22269769 6.73886928 9.29696801 6.91870364 11.30920038 11.58841825 9.22269769 9.68085934 9.28252834 6.91680778 8.20986443 11.55526891 9.19969907 12.70466787 9.28252834 6.91680778 5.26787438 11.67871985 9.35893829 15.67574616 9.19273076 11.48029991 14.47845331 11.58841825 13.83447778 6.73886928 9.29807982 11.53570865 11.33255929 11.58841825 13.83447778 9.68085934 9.28252834 11.52858774 8.20986443 11.59842618 0.02371543 12.65190567 9.28252834 11.52858774 5.26787438 11.42113169 13.72175698 15.62071670 1.38331402 3.69308363 14.14631670 3.66584143 3.30993464 6.73886928 1.06387511 1.30012087 6.73886928 3.24891706 0.91023407 14.17025196 1.45060081 3.69764459 11.18781930 3.66584143 3.30993464 9.68085934 1.06387511 1.30012087 9.68085934 3.28485491 0.92051221 11.17672944 1.35995139 3.60601092 8.20986443 3.74109295 3.21769941 12.67214432 0.96814576 1.38404397 12.63639400 3.36976516 1.00404460 8.20986443 1.35995139 3.60601092 5.26787438 3.71134905 3.28236856 15.64301158 1.03964403 1.38918975 15.59402725 3.36976516 1.00404460 5.26787438 1.40600342 8.37800577 14.14795461 3.66584143 7.92171460 6.73886928 1.06387511 5.91190083 6.73886928 3.24714946 5.49952787 14.19877722 1.46160129 8.32258887 11.18158050 3.66584143 7.92171460 9.68085934 1.06387511 5.91190083 9.68085934 3.27434268 5.52080357 11.18985052 1.35995139 8.21779087 8.20986443 3.73876350 7.82542796 12.66827705 0.98646375 6.02123986 12.64506476 3.36976516 5.61582455 8.20986443 1.35995139 8.21779087 5.26787438 3.71501500 7.94505163 15.63291715 1.15539104 6.07648562 15.56243076 3.36976516 5.61582455 5.26787438 1.43931906 12.94021564 14.12524982 3.66584143 12.53349455 6.73886928 1.06387511 10.52368092 6.73886928 3.29895187 10.14341286 14.16093649 1.45247467 12.92831406 11.18155251 3.66584143 12.53349455 9.68085934 1.06387511 10.52368092 9.68085934 3.29007166 10.14987604 11.17612833 1.35995139 12.82957083 8.20986443 3.76894059 12.45439722 12.64115762 0.98819359 10.63036370 12.64402575 3.36976516 10.22760464 8.20986443 1.35995139 12.82957083 5.26787438 3.76743779 12.57609149 15.56433393 1.14163318 10.70796184 15.59541054 3.36976516 10.22760464 5.26787438 6.05525017 3.64332359 14.17777845 8.27762139 3.30993464 6.73886928 5.67565520 1.30012087 6.73886928 7.92987966 0.96519137 14.18432487 6.05751197 3.69721265 11.17969045 8.27762139 3.30993464 9.68085934 5.67565520 1.30012087 9.68085934 7.90024506 0.92261228 11.16836555 5.97173148 3.60601092 8.20986443 8.38327178 3.24120815 12.64904473 5.58859591 1.39559454 12.66681400 7.98154511 1.00404460 8.20986443 5.97173148 3.60601092 5.26787438 8.46472042 3.47528646 15.54561084 5.54528687 1.20538421 15.64816233 7.98154511 1.00404460 5.26787438 6.02144822 8.27460833 14.15044032 8.27762139 7.92171460 6.73886928 5.67565520 5.91190083 6.73886928 7.84839490 5.54202671 14.15097011 6.05523647 8.29585470 11.17907497 8.27762139 7.92171460 9.68085934 5.67565520 5.91190083 9.68085934 7.88676487 5.52594506 11.19182651 5.97173148 8.21779087 8.20986443 8.36585516 7.82065256 12.65303559 5.56231236 5.98052826 12.66848163 7.98154511 5.61582455 8.20986443 5.97173148 8.21779087 5.26787438 8.39510418 7.97200440 15.59556657 5.66661519 5.98703807 15.66699093 7.98154511 5.61582455 5.26787438 6.09079288 12.94873046 14.10575991 8.27762139 12.53349455 6.73886928 5.67565520 10.52368092 6.73886928 7.84418453 10.09203325 14.16236733 6.07036182 12.93020881 11.18852593 8.27762139 12.53349455 9.68085934 5.67565520 10.52368092 9.68085934 7.88606881 10.12649294 11.18885757 5.97173148 12.82957083 8.20986443 8.36257549 12.43506593 12.66461634 5.59101530 10.61008151 12.62772026 7.98154511 10.22760464 8.20986443 5.97173148 12.82957083 5.26787438 8.16602789 12.39767551 15.62837273 5.73323733 10.65518915 15.57748299 7.98154511 10.22760464 5.26787438 10.72618464 3.74310074 14.13634512 12.88940148 3.30993464 6.73886928 10.28743516 1.30012087 6.73886928 12.47625581 0.86292344 14.12488523 10.68279134 3.70307800 11.18020835 12.88940148 3.30993464 9.68085934 10.28743516 1.30012087 9.68085934 12.49392603 0.90065933 11.19099282 10.58351143 3.60601092 8.20986443 12.97341326 3.20776038 12.63321107 10.20135914 1.39855337 12.65379770 12.59332520 1.00404460 8.20986443 10.58351143 3.60601092 5.26787438 12.76632437 3.14268323 15.54661543 10.36276070 1.45354068 15.62435858 12.59332520 1.00404460 5.26787438 10.70444614 8.29485565 14.14479446 12.88940148 7.92171460 6.73886928 10.28743516 5.91190083 6.73886928 12.55866436 5.51918263 14.14250665 10.67390712 8.30852760 11.18883255 12.88940148 7.92171460 9.68085934 10.28743516 5.91190083 9.68085934 12.51350664 5.53463601 11.16958191 10.58351143 8.21779087 8.20986443 12.98612669 7.85151643 12.64397151 10.20672546 6.00652708 12.64758020 12.59332520 5.61582455 8.20986443 10.58351143 8.21779087 5.26787438 12.81368301 7.79372580 15.59678788 10.19623633 5.90360571 15.60483252 12.59332520 5.61582455 5.26787438 10.59862765 12.88925192 14.18895450 12.88940148 12.53349455 6.73886928 10.28743516 10.52368092 6.73886928 12.51217927 10.16371885 14.20163198 10.66281532 12.90946978 11.17296323 12.88940148 12.53349455 9.68085934 10.28743516 10.52368092 9.68085934 12.50297407 10.14211981 11.17624919 10.58351143 12.82957083 8.20986443 12.96060644 12.43359496 12.66244791 10.18290225 10.59254051 12.66644546 12.59332520 10.22760464 8.20986443 10.58351143 12.82957083 5.26787438 12.99031659 12.62653043 15.61899583 10.17432115 10.46904516 15.64542547 12.59332520 10.22760464 5.26787438 6.48971941 8.73752455 17.36355334 1.60710977 4.20447308 17.32038353 1.72238735 8.83231351 17.35521026 2.05030566 13.42398698 17.40715758 6.50993783 3.74717331 17.26653130 7.76903304 0.76532411 17.24439370 12.18352063 4.93389420 17.35982552 12.45460088 9.89144656 17.25009974 10.87539505 13.17298403 17.29506523 8.06915602 8.75702657 19.03853840 5.95403788 8.85866651 20.35330469 5.10222809 7.23239050 20.49457965 6.86569243 9.21017200 21.89139501 4.84593395 10.26577994 19.93640717 9.07422761 7.87147862 19.54835838 4.58269267 6.98905607 19.57018266 5.74603336 6.39551306 20.74333245 4.32441316 7.25530072 21.28855475 7.52402688 8.39617171 22.17052818 7.40476473 10.14692912 21.80057338 6.14729724 9.32265747 22.72493321 4.05527028 10.35070223 20.71721092 5.33782608 11.22602587 19.86810184 4.32019781 10.09156341 18.99975822 7.53951665 8.61810274 17.84058004 0.89821684 4.80688744 17.63204051 2.07549539 8.00773569 17.75841605 2.64831250 12.81728006 17.87427140 6.91563178 2.89540890 17.53617488 8.63710599 0.43830924 17.55863818 12.45950523 4.12835076 17.84233312 13.35426669 9.59711852 17.50957706 11.24757842 12.35607236 17.68032540 8.80758741 6.84351064 19.47289907 9.98521115 8.05261379 18.93701577 9.33551216 8.24116679 20.54227506 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86205 maximum and minimum number of plane-waves per node : 86205 86205 maximum number of plane-waves: 86205 maximum index in each direction: IXMAX= 22 IYMAX= 22 IZMAX= 40 IXMIN= -22 IYMIN= -22 IZMIN= -40 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 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 162 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 808354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37247. kBytes fftplans : 58450. kBytes grid : 158269. kBytes one-center: 3919. kBytes wavefun : 520469. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 45 NGZ = 81 (NGX =140 NGY =140 NGZ =252) gives a total of 164025 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1829.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1406 Maximum index for augmentation-charges 1769 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.106 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 2x 2x 4 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.2517439E+05 (-0.8050766E+05) number of electron 1829.0000000 magnetization augmentation part 1829.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -778475.40819910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.49988985 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = -0.01107660 eigenvalues EBANDS = -5765.00567998 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25174.38628063 eV energy without entropy = 25174.39735722 energy(sigma->0) = 25174.38997283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.2280686E+05 (-0.2170643E+05) number of electron 1829.0000000 magnetization augmentation part 1829.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -778475.40819910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.49988985 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.07398368 eigenvalues EBANDS = -28571.95553978 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2367.52148110 eV energy without entropy = 2367.44749742 energy(sigma->0) = 2367.49681988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.4571190E+04 (-0.4516011E+04) number of electron 1829.0000000 magnetization augmentation part 1829.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -778475.40819910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.49988985 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.13548449 eigenvalues EBANDS = -33143.20707228 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2203.66855058 eV energy without entropy = -2203.80403507 energy(sigma->0) = -2203.71371207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) :-0.4466515E+03 (-0.4453791E+03) number of electron 1829.0000000 magnetization augmentation part 1829.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -778475.40819910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.49988985 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.25619269 eigenvalues EBANDS = -33589.97932622 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2650.32009633 eV energy without entropy = -2650.57628902 energy(sigma->0) = -2650.40549389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3582 total energy-change (2. order) :-0.6152568E+02 (-0.6150830E+02) number of electron 1828.9998669 magnetization augmentation part 367.3537938 magnetization Broyden mixing: rms(total) = 0.19163E+02 rms(broyden)= 0.19159E+02 rms(prec ) = 0.20003E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -778475.40819910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.49988985 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.24859644 eigenvalues EBANDS = -33651.49740676 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2711.84577311 eV energy without entropy = -2712.09436956 energy(sigma->0) = -2711.92863860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3087 total energy-change (2. order) : 0.5932233E+03 (-0.4404720E+03) number of electron 1828.9999363 magnetization augmentation part 385.8079170 magnetization Broyden mixing: rms(total) = 0.10155E+02 rms(broyden)= 0.10143E+02 rms(prec ) = 0.11233E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 0.7280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -779205.07746854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8878.23324192 PAW double counting = 167510.11408083 -166630.05411859 entropy T*S EENTRO = 0.07201837 eigenvalues EBANDS = -32140.97565511 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2118.62246975 eV energy without entropy = -2118.69448812 energy(sigma->0) = -2118.64647587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3285 total energy-change (2. order) :-0.2895693E+02 (-0.1776196E+03) number of electron 1828.9999107 magnetization augmentation part 366.7127789 magnetization Broyden mixing: rms(total) = 0.85487E+01 rms(broyden)= 0.85404E+01 rms(prec ) = 0.12903E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5732 0.7314 0.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -779321.96435394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8860.79680349 PAW double counting = 177795.24321001 -176874.89018886 entropy T*S EENTRO = 0.28727656 eigenvalues EBANDS = -32076.11758309 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2147.57940447 eV energy without entropy = -2147.86668103 energy(sigma->0) = -2147.67516332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) : 0.1517993E+02 (-0.6996735E+02) number of electron 1828.9998970 magnetization augmentation part 353.7010716 magnetization Broyden mixing: rms(total) = 0.59368E+01 rms(broyden)= 0.59287E+01 rms(prec ) = 0.62495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 1.3183 0.4934 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -779752.29502974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8858.29416020 PAW double counting = 181213.62736152 -180265.77004633 entropy T*S EENTRO = 0.15354006 eigenvalues EBANDS = -31655.47489643 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2132.39947935 eV energy without entropy = -2132.55301941 energy(sigma->0) = -2132.45065937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3267 total energy-change (2. order) : 0.5721124E+02 (-0.2159594E+02) number of electron 1828.9999047 magnetization augmentation part 353.6020254 magnetization Broyden mixing: rms(total) = 0.33640E+01 rms(broyden)= 0.33596E+01 rms(prec ) = 0.36435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 1.6982 0.6357 0.4509 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -779554.29108951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8856.41907797 PAW double counting = 191200.43743847 -190207.25598167 entropy T*S EENTRO = 0.05699973 eigenvalues EBANDS = -31839.62011553 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2075.18823919 eV energy without entropy = -2075.24523891 energy(sigma->0) = -2075.20723909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) : 0.6181568E+01 (-0.1402680E+02) number of electron 1828.9999087 magnetization augmentation part 353.6599911 magnetization Broyden mixing: rms(total) = 0.21314E+01 rms(broyden)= 0.21264E+01 rms(prec ) = 0.23089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8206 2.0508 0.8710 0.4520 0.4520 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780136.90169354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8855.97272216 PAW double counting = 198353.88147085 -197290.23576385 entropy T*S EENTRO = -0.02449339 eigenvalues EBANDS = -31320.76434455 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2069.00667097 eV energy without entropy = -2068.98217758 energy(sigma->0) = -2068.99850650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3114 total energy-change (2. order) : 0.3179306E+01 (-0.3996455E+01) number of electron 1828.9999073 magnetization augmentation part 353.6027825 magnetization Broyden mixing: rms(total) = 0.15676E+01 rms(broyden)= 0.15658E+01 rms(prec ) = 0.17294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8191 2.0099 1.1227 0.2810 0.5294 0.5294 0.4423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780172.32188794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8858.00340519 PAW double counting = 203348.97362572 -202196.91366647 entropy T*S EENTRO = -0.02723839 eigenvalues EBANDS = -31372.60703406 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2065.82736457 eV energy without entropy = -2065.80012618 energy(sigma->0) = -2065.81828511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3159 total energy-change (2. order) : 0.1514199E+01 (-0.1981139E+01) number of electron 1828.9999088 magnetization augmentation part 352.0968813 magnetization Broyden mixing: rms(total) = 0.11612E+01 rms(broyden)= 0.11585E+01 rms(prec ) = 0.13315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 1.9395 1.4130 0.5990 0.5990 0.2795 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780241.86761178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8860.33524378 PAW double counting = 204137.63493314 -202932.35422191 entropy T*S EENTRO = -0.03786182 eigenvalues EBANDS = -31357.08907824 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2064.31316546 eV energy without entropy = -2064.27530364 energy(sigma->0) = -2064.30054485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3105 total energy-change (2. order) : 0.1064728E+01 (-0.1269318E+01) number of electron 1828.9999061 magnetization augmentation part 351.5141161 magnetization Broyden mixing: rms(total) = 0.76484E+00 rms(broyden)= 0.76220E+00 rms(prec ) = 0.85957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 1.8379 1.8379 0.7583 0.4613 0.4613 0.4993 0.2802 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780310.02065340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8862.66156872 PAW double counting = 204688.35159070 -203436.75868224 entropy T*S EENTRO = -0.08260125 eigenvalues EBANDS = -31336.46509163 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2063.24843774 eV energy without entropy = -2063.16583649 energy(sigma->0) = -2063.22090399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3150 total energy-change (2. order) : 0.2445427E+00 (-0.4572823E+00) number of electron 1828.9999092 magnetization augmentation part 351.2733298 magnetization Broyden mixing: rms(total) = 0.10340E+01 rms(broyden)= 0.10309E+01 rms(prec ) = 0.11848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7953 1.9996 1.9996 0.8625 0.4677 0.4677 0.4596 0.2796 0.3105 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780340.35524830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8864.69573524 PAW double counting = 205122.39280293 -203835.15184703 entropy T*S EENTRO = 0.00024638 eigenvalues EBANDS = -31343.65101561 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2063.00389502 eV energy without entropy = -2063.00414141 energy(sigma->0) = -2063.00397715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3240 total energy-change (2. order) : 0.1976816E+00 (-0.1116850E+01) number of electron 1828.9999038 magnetization augmentation part 350.9671920 magnetization Broyden mixing: rms(total) = 0.63423E+00 rms(broyden)= 0.62918E+00 rms(prec ) = 0.72529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8036 2.2123 1.9626 1.0187 0.5630 0.5630 0.4755 0.3832 0.3832 0.2797 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780420.41357592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8865.89560492 PAW double counting = 205301.84556861 -203994.53917457 entropy T*S EENTRO = -0.07577202 eigenvalues EBANDS = -31284.58429579 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.80621340 eV energy without entropy = -2062.73044138 energy(sigma->0) = -2062.78095606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3037452E+00 (-0.3085864E+00) number of electron 1828.9999049 magnetization augmentation part 351.1573386 magnetization Broyden mixing: rms(total) = 0.44952E+00 rms(broyden)= 0.44732E+00 rms(prec ) = 0.50689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7751 2.3830 1.8107 1.0339 0.5983 0.5983 0.4927 0.4927 0.2792 0.3183 0.3183 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780495.91841389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8867.58567681 PAW double counting = 205889.59982571 -204558.98396553 entropy T*S EENTRO = -0.08994127 eigenvalues EBANDS = -31233.76108140 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.50246820 eV energy without entropy = -2062.41252693 energy(sigma->0) = -2062.47248778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3060 total energy-change (2. order) : 0.2118064E+00 (-0.8701198E-01) number of electron 1828.9999054 magnetization augmentation part 351.1910316 magnetization Broyden mixing: rms(total) = 0.27852E+00 rms(broyden)= 0.27805E+00 rms(prec ) = 0.31575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7753 2.4083 1.9161 1.0734 0.6110 0.6110 0.5036 0.5036 0.4879 0.3571 0.3571 0.2784 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780505.61405832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.12940289 PAW double counting = 206019.31554497 -204684.26212646 entropy T*S EENTRO = -0.12427992 eigenvalues EBANDS = -31228.80057635 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.29066181 eV energy without entropy = -2062.16638189 energy(sigma->0) = -2062.24923517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) : 0.8899252E-01 (-0.3586487E-01) number of electron 1828.9999053 magnetization augmentation part 351.1581984 magnetization Broyden mixing: rms(total) = 0.20959E+00 rms(broyden)= 0.20933E+00 rms(prec ) = 0.23804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 2.4076 2.0045 1.1895 0.6831 0.6831 0.5391 0.5391 0.4562 0.3665 0.3665 0.2748 0.3267 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780533.01971386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.60452651 PAW double counting = 206065.96777001 -204724.81731750 entropy T*S EENTRO = -0.13050013 eigenvalues EBANDS = -31207.87186570 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.20166929 eV energy without entropy = -2062.07116916 energy(sigma->0) = -2062.15816925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3087 total energy-change (2. order) : 0.4412397E-01 (-0.1489959E-01) number of electron 1828.9999055 magnetization augmentation part 351.1348186 magnetization Broyden mixing: rms(total) = 0.18170E+00 rms(broyden)= 0.18145E+00 rms(prec ) = 0.20536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7688 2.3154 2.3154 1.1164 0.8246 0.8246 0.5345 0.5345 0.4347 0.4347 0.3174 0.3174 0.2807 0.3174 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780549.14048309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.84468550 PAW double counting = 206073.46518615 -204729.07041658 entropy T*S EENTRO = -0.11181737 eigenvalues EBANDS = -31195.21013130 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.15754532 eV energy without entropy = -2062.04572795 energy(sigma->0) = -2062.12027286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3096 total energy-change (2. order) : 0.2765521E-01 (-0.7977939E-02) number of electron 1828.9999057 magnetization augmentation part 351.1027289 magnetization Broyden mixing: rms(total) = 0.10354E+00 rms(broyden)= 0.10308E+00 rms(prec ) = 0.12045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 2.4692 2.4692 0.9741 0.9741 0.7931 0.6928 0.6928 0.4731 0.4731 0.4735 0.3412 0.3412 0.2794 0.1966 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780566.67294113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.02814709 PAW double counting = 206043.67255407 -204696.23228280 entropy T*S EENTRO = -0.12312362 eigenvalues EBANDS = -31180.86767508 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.12989011 eV energy without entropy = -2062.00676649 energy(sigma->0) = -2062.08884890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3105 total energy-change (2. order) :-0.4552774E-02 (-0.1021282E-01) number of electron 1828.9999061 magnetization augmentation part 351.1115994 magnetization Broyden mixing: rms(total) = 0.14646E+00 rms(broyden)= 0.14557E+00 rms(prec ) = 0.16557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7979 2.5318 2.5318 1.1933 1.1933 0.8061 0.6933 0.6933 0.4776 0.4776 0.4625 0.3497 0.3497 0.2768 0.3247 0.1970 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780597.35356123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.25428984 PAW double counting = 206041.77118413 -204690.35369844 entropy T*S EENTRO = -0.13404603 eigenvalues EBANDS = -31154.38404251 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.13444288 eV energy without entropy = -2062.00039685 energy(sigma->0) = -2062.08976087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3123 total energy-change (2. order) : 0.7358969E-02 (-0.1027684E-01) number of electron 1828.9999058 magnetization augmentation part 351.0794515 magnetization Broyden mixing: rms(total) = 0.74020E-01 rms(broyden)= 0.73092E-01 rms(prec ) = 0.86573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 2.5780 2.5780 1.3424 1.3424 0.8064 0.8064 0.5596 0.5596 0.5386 0.4261 0.4261 0.3427 0.3427 0.2774 0.3054 0.1969 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780619.15977265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.29537460 PAW double counting = 206036.77436253 -204684.48793476 entropy T*S EENTRO = -0.12868349 eigenvalues EBANDS = -31133.48586150 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.12708391 eV energy without entropy = -2061.99840042 energy(sigma->0) = -2062.08418941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3042 total energy-change (2. order) : 0.1926633E-03 (-0.3640678E-02) number of electron 1828.9999061 magnetization augmentation part 351.1013500 magnetization Broyden mixing: rms(total) = 0.50294E-01 rms(broyden)= 0.49946E-01 rms(prec ) = 0.60507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 2.6333 2.5209 1.7112 1.1374 0.9273 0.9273 0.5976 0.5976 0.5255 0.4588 0.4588 0.3389 0.3389 0.2775 0.2981 0.2981 0.1957 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780646.48578524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.36831065 PAW double counting = 206052.76538394 -204699.46834091 entropy T*S EENTRO = -0.13040601 eigenvalues EBANDS = -31107.24148505 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.12689125 eV energy without entropy = -2061.99648524 energy(sigma->0) = -2062.08342258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3249 total energy-change (2. order) :-0.8595434E-03 (-0.1620335E-02) number of electron 1828.9999060 magnetization augmentation part 351.0918572 magnetization Broyden mixing: rms(total) = 0.40787E-01 rms(broyden)= 0.40545E-01 rms(prec ) = 0.49644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7857 2.6770 2.0740 2.0740 1.0839 1.0839 0.9130 0.6513 0.6513 0.4917 0.4917 0.4248 0.4248 0.3317 0.3317 0.2826 0.2826 0.2668 0.1973 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780660.50817658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.39676057 PAW double counting = 206051.45097844 -204698.31541922 entropy T*S EENTRO = -0.12945130 eigenvalues EBANDS = -31093.08787407 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.12775079 eV energy without entropy = -2061.99829949 energy(sigma->0) = -2062.08460036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3123 total energy-change (2. order) : 0.1080823E-04 (-0.4647767E-03) number of electron 1828.9999060 magnetization augmentation part 351.0827536 magnetization Broyden mixing: rms(total) = 0.23837E-01 rms(broyden)= 0.23773E-01 rms(prec ) = 0.30753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 2.6674 2.0670 2.0670 1.2204 1.2204 0.8977 0.6805 0.6805 0.5276 0.5276 0.4887 0.4214 0.4214 0.3344 0.3344 0.2752 0.2726 0.2726 0.1967 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780670.68589679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.39503641 PAW double counting = 206055.62396557 -204702.69414012 entropy T*S EENTRO = -0.13262031 eigenvalues EBANDS = -31082.69951610 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.12773998 eV energy without entropy = -2061.99511967 energy(sigma->0) = -2062.08353321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2970 total energy-change (2. order) :-0.2478506E-02 (-0.3564938E-03) number of electron 1828.9999061 magnetization augmentation part 351.0712546 magnetization Broyden mixing: rms(total) = 0.30534E-01 rms(broyden)= 0.30488E-01 rms(prec ) = 0.37962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8050 2.7297 2.2015 2.2015 1.3300 1.3300 0.8071 0.8071 0.6646 0.6646 0.5070 0.5070 0.4435 0.4435 0.3920 0.3370 0.3370 0.2758 0.2670 0.2670 0.1970 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780686.92587299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.42903992 PAW double counting = 206051.97977571 -204699.02100768 entropy T*S EENTRO = -0.13127736 eigenvalues EBANDS = -31066.52630746 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.13021849 eV energy without entropy = -2061.99894113 energy(sigma->0) = -2062.08645937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2970 total energy-change (2. order) :-0.3419008E-02 (-0.5573212E-03) number of electron 1828.9999059 magnetization augmentation part 351.0588823 magnetization Broyden mixing: rms(total) = 0.18183E-01 rms(broyden)= 0.17930E-01 rms(prec ) = 0.23670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 2.9290 2.2747 2.2747 1.4060 1.4060 1.2314 0.7219 0.7219 0.6007 0.5574 0.5574 0.4617 0.4617 0.3702 0.3702 0.3428 0.3428 0.2761 0.2645 0.2645 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780713.65865412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.46533005 PAW double counting = 206052.07704199 -204699.05612612 entropy T*S EENTRO = -0.13025696 eigenvalues EBANDS = -31039.89640371 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.13363750 eV energy without entropy = -2062.00338054 energy(sigma->0) = -2062.09021851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2898 total energy-change (2. order) :-0.3246362E-02 (-0.2356503E-03) number of electron 1828.9999060 magnetization augmentation part 351.0632439 magnetization Broyden mixing: rms(total) = 0.11991E-01 rms(broyden)= 0.11938E-01 rms(prec ) = 0.16360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8314 2.9130 2.4779 2.4779 1.4292 1.4292 1.2409 0.7377 0.7377 0.5621 0.5621 0.5410 0.5410 0.4563 0.4563 0.3421 0.3421 0.3396 0.3396 0.2758 0.2644 0.2644 0.1946 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780734.23457112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.51109783 PAW double counting = 206046.60697754 -204693.40133034 entropy T*S EENTRO = -0.13091338 eigenvalues EBANDS = -31019.55357575 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.13688386 eV energy without entropy = -2062.00597048 energy(sigma->0) = -2062.09324607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2826 total energy-change (2. order) :-0.2793315E-02 (-0.1800872E-03) number of electron 1828.9999059 magnetization augmentation part 351.0621652 magnetization Broyden mixing: rms(total) = 0.19631E-01 rms(broyden)= 0.19565E-01 rms(prec ) = 0.23694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 3.2467 2.3712 2.3712 1.6131 1.6131 1.0369 0.8340 0.8340 0.6827 0.6827 0.5274 0.5274 0.4955 0.4369 0.4369 0.3387 0.3387 0.3609 0.2909 0.2751 0.2606 0.2606 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780749.56014864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.51458713 PAW double counting = 206045.89741967 -204692.92432531 entropy T*S EENTRO = -0.13042169 eigenvalues EBANDS = -31004.00221970 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.13967717 eV energy without entropy = -2062.00925549 energy(sigma->0) = -2062.09620328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2844 total energy-change (2. order) :-0.2233382E-02 (-0.1937879E-03) number of electron 1828.9999060 magnetization augmentation part 351.0677741 magnetization Broyden mixing: rms(total) = 0.11194E-01 rms(broyden)= 0.11025E-01 rms(prec ) = 0.13441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8837 3.7439 2.8047 2.0401 2.0401 1.3897 1.3897 1.1315 0.7344 0.7344 0.5867 0.5867 0.5551 0.4953 0.4953 0.4315 0.4315 0.3375 0.3375 0.3579 0.2856 0.2748 0.2586 0.2586 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780761.20230558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52908324 PAW double counting = 206040.36283494 -204687.41636705 entropy T*S EENTRO = -0.13224648 eigenvalues EBANDS = -30992.34834097 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14191056 eV energy without entropy = -2062.00966407 energy(sigma->0) = -2062.09782839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.2725271E-02 (-0.5758663E-04) number of electron 1828.9999060 magnetization augmentation part 351.0641633 magnetization Broyden mixing: rms(total) = 0.51092E-02 rms(broyden)= 0.50918E-02 rms(prec ) = 0.63480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 4.6927 2.7803 2.2350 2.2350 1.4259 1.4259 1.0023 0.8035 0.7255 0.7255 0.5883 0.5883 0.4876 0.4876 0.4979 0.4256 0.4256 0.3378 0.3378 0.3563 0.2846 0.2744 0.2588 0.2588 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780774.88967402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.53035839 PAW double counting = 206035.46807098 -204682.66596538 entropy T*S EENTRO = -0.13184983 eigenvalues EBANDS = -30978.52100733 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14463583 eV energy without entropy = -2062.01278599 energy(sigma->0) = -2062.10068588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.1305222E-02 (-0.2294171E-04) number of electron 1828.9999060 magnetization augmentation part 351.0656477 magnetization Broyden mixing: rms(total) = 0.25215E-02 rms(broyden)= 0.24961E-02 rms(prec ) = 0.33340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 5.5867 2.8603 2.3215 2.3215 1.4794 1.4794 0.9847 0.9847 0.7197 0.7197 0.6384 0.5742 0.5742 0.5291 0.4806 0.4806 0.4115 0.4115 0.3376 0.3376 0.3499 0.2850 0.2745 0.2588 0.2588 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780781.75548537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.53398171 PAW double counting = 206034.79141173 -204681.99717427 entropy T*S EENTRO = -0.13177882 eigenvalues EBANDS = -30971.65232738 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14594105 eV energy without entropy = -2062.01416223 energy(sigma->0) = -2062.10201477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.9313344E-03 (-0.1201899E-04) number of electron 1828.9999060 magnetization augmentation part 351.0651538 magnetization Broyden mixing: rms(total) = 0.42004E-02 rms(broyden)= 0.41815E-02 rms(prec ) = 0.48132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 6.4462 2.8581 2.3214 2.3214 1.5440 1.5440 0.9834 0.9834 0.9832 0.7178 0.7178 0.5900 0.5900 0.4918 0.4918 0.5050 0.4281 0.4281 0.4330 0.3377 0.3377 0.3527 0.2849 0.2745 0.2587 0.2587 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780785.68826687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.53036741 PAW double counting = 206034.46762210 -204681.74480494 entropy T*S EENTRO = -0.13127411 eigenvalues EBANDS = -30967.64594734 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14687238 eV energy without entropy = -2062.01559827 energy(sigma->0) = -2062.10311435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.6468913E-03 (-0.3842574E-05) number of electron 1828.9999060 magnetization augmentation part 351.0654311 magnetization Broyden mixing: rms(total) = 0.29028E-02 rms(broyden)= 0.29014E-02 rms(prec ) = 0.33844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 6.9351 2.8893 2.2792 2.2792 1.5794 1.5794 1.2009 0.9922 0.9922 0.7119 0.7119 0.6815 0.5822 0.5822 0.4857 0.4857 0.4974 0.4974 0.4191 0.4191 0.3376 0.3376 0.3516 0.2851 0.2745 0.2588 0.2588 0.1970 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780787.84137144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52886687 PAW double counting = 206035.28888849 -204682.58693625 entropy T*S EENTRO = -0.13133121 eigenvalues EBANDS = -30965.47106710 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14751927 eV energy without entropy = -2062.01618806 energy(sigma->0) = -2062.10374220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1818 total energy-change (2. order) :-0.5315361E-03 (-0.2520770E-05) number of electron 1828.9999060 magnetization augmentation part 351.0659430 magnetization Broyden mixing: rms(total) = 0.11097E-02 rms(broyden)= 0.10999E-02 rms(prec ) = 0.14394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 7.3536 2.9964 2.2948 2.2948 2.0054 1.3574 1.3574 1.1183 1.1183 0.7212 0.7212 0.7202 0.7202 0.5792 0.5792 0.4837 0.4837 0.4854 0.4242 0.4242 0.4408 0.3376 0.3376 0.3527 0.1970 0.1946 0.2588 0.2588 0.2850 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780788.65060344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52704811 PAW double counting = 206035.77807418 -204683.09939265 entropy T*S EENTRO = -0.13146107 eigenvalues EBANDS = -30964.63714731 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14805081 eV energy without entropy = -2062.01658975 energy(sigma->0) = -2062.10423046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1836 total energy-change (2. order) :-0.5392813E-03 (-0.2829098E-05) number of electron 1828.9999060 magnetization augmentation part 351.0659909 magnetization Broyden mixing: rms(total) = 0.11546E-02 rms(broyden)= 0.11451E-02 rms(prec ) = 0.13891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 7.7133 3.1315 2.6736 2.2927 2.2927 1.4561 1.4561 1.1418 0.8677 0.8677 0.7128 0.7128 0.7556 0.5770 0.5770 0.5700 0.5700 0.4838 0.4838 0.4218 0.4218 0.4176 0.3376 0.3376 0.3531 0.1970 0.1946 0.2588 0.2588 0.2850 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.04982523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52525106 PAW double counting = 206035.76193085 -204683.09206759 entropy T*S EENTRO = -0.13146200 eigenvalues EBANDS = -30964.22784856 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14859009 eV energy without entropy = -2062.01712809 energy(sigma->0) = -2062.10476942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3086895E-03 (-0.1300573E-05) number of electron 1828.9999060 magnetization augmentation part 351.0663167 magnetization Broyden mixing: rms(total) = 0.12933E-02 rms(broyden)= 0.12919E-02 rms(prec ) = 0.14751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 7.9191 3.5034 2.7664 2.3091 2.3091 1.5037 1.5037 1.0541 1.0541 0.9159 0.9159 0.7180 0.7180 0.5852 0.5852 0.5854 0.5854 0.4837 0.4837 0.4746 0.4227 0.4227 0.4216 0.3376 0.3376 0.3531 0.1970 0.1946 0.2850 0.2745 0.2588 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.16632181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52474242 PAW double counting = 206036.14631693 -204683.46658334 entropy T*S EENTRO = -0.13153269 eigenvalues EBANDS = -30964.12095166 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14889878 eV energy without entropy = -2062.01736610 energy(sigma->0) = -2062.10505455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.1414437E-03 (-0.8799006E-06) number of electron 1828.9999060 magnetization augmentation part 351.0661416 magnetization Broyden mixing: rms(total) = 0.35691E-03 rms(broyden)= 0.34822E-03 rms(prec ) = 0.43707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 8.1297 3.9218 2.8624 2.3081 2.3081 1.5210 1.5210 1.1327 1.1327 1.0106 0.9006 0.9006 0.7143 0.7143 0.5824 0.5824 0.5337 0.5337 0.5299 0.4849 0.4849 0.4211 0.4211 0.4127 0.3376 0.3376 0.3533 0.1970 0.1946 0.2850 0.2745 0.2588 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.18361434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52434965 PAW double counting = 206036.17448271 -204683.49284514 entropy T*S EENTRO = -0.13142743 eigenvalues EBANDS = -30964.10541703 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14904023 eV energy without entropy = -2062.01761279 energy(sigma->0) = -2062.10523108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.8682965E-04 (-0.6096789E-06) number of electron 1828.9999060 magnetization augmentation part 351.0661306 magnetization Broyden mixing: rms(total) = 0.32780E-03 rms(broyden)= 0.32511E-03 rms(prec ) = 0.38924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 8.2618 4.4489 2.8817 2.3228 2.3228 1.7401 1.4195 1.4195 1.0848 1.0848 0.9357 0.9357 0.7187 0.7187 0.5843 0.5843 0.5831 0.5831 0.4840 0.4840 0.5151 0.5151 0.4213 0.4213 0.4131 0.3376 0.3376 0.3532 0.1970 0.1946 0.2850 0.2745 0.2588 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.18416889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52413689 PAW double counting = 206036.23791064 -204683.54820818 entropy T*S EENTRO = -0.13140699 eigenvalues EBANDS = -30964.11282189 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14912705 eV energy without entropy = -2062.01772006 energy(sigma->0) = -2062.10532472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.4063899E-04 (-0.3460231E-06) number of electron 1828.9999060 magnetization augmentation part 351.0659973 magnetization Broyden mixing: rms(total) = 0.27357E-03 rms(broyden)= 0.27331E-03 rms(prec ) = 0.32741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 8.4212 4.8915 2.9402 2.3846 2.3846 1.9086 1.4623 1.4623 1.0004 1.0004 1.0416 1.0416 0.7178 0.7178 0.7027 0.7027 0.5823 0.5823 0.4847 0.4847 0.5145 0.5145 0.5140 0.4212 0.4212 0.4134 0.3376 0.3376 0.3532 0.1970 0.1946 0.2850 0.2745 0.2588 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.16776503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52387189 PAW double counting = 206036.21830432 -204683.52407701 entropy T*S EENTRO = -0.13139838 eigenvalues EBANDS = -30964.13353484 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14916769 eV energy without entropy = -2062.01776932 energy(sigma->0) = -2062.10536823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1539 total energy-change (2. order) :-0.2007690E-04 (-0.2382025E-06) number of electron 1828.9999060 magnetization augmentation part 351.0659578 magnetization Broyden mixing: rms(total) = 0.11501E-03 rms(broyden)= 0.11335E-03 rms(prec ) = 0.14917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 8.4724 5.1425 2.9534 2.4647 2.4647 1.8230 1.4915 1.4915 1.2428 1.0736 1.0736 0.9006 0.9006 0.7160 0.7160 0.7411 0.5836 0.5836 0.5632 0.5632 0.4843 0.4843 0.5056 0.5056 0.4212 0.4212 0.4132 0.3376 0.3376 0.3532 0.1970 0.1946 0.2850 0.2588 0.2588 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.16168878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52367624 PAW double counting = 206036.26691194 -204683.56752463 entropy T*S EENTRO = -0.13141928 eigenvalues EBANDS = -30964.14457463 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14918777 eV energy without entropy = -2062.01776849 energy(sigma->0) = -2062.10538134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) :-0.1058064E-04 (-0.1515217E-06) number of electron 1828.9999060 magnetization augmentation part 351.0659214 magnetization Broyden mixing: rms(total) = 0.75724E-04 rms(broyden)= 0.75564E-04 rms(prec ) = 0.10532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 8.5355 5.4896 2.8296 2.4820 2.4820 2.1219 1.4883 1.4883 1.4238 1.1145 1.1145 1.0517 1.0517 0.7168 0.7168 0.7313 0.7313 0.5833 0.5833 0.5455 0.5455 0.4844 0.4844 0.4982 0.4982 0.4212 0.4212 0.4133 0.3376 0.3376 0.3532 0.1970 0.1946 0.2588 0.2588 0.2850 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.16434421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52354361 PAW double counting = 206036.29111965 -204683.59077095 entropy T*S EENTRO = -0.13142265 eigenvalues EBANDS = -30964.14275516 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14919835 eV energy without entropy = -2062.01777570 energy(sigma->0) = -2062.10539080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1494 total energy-change (2. order) :-0.7797877E-05 (-0.1250663E-06) number of electron 1828.9999060 magnetization augmentation part 351.0659214 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 613873.61440753 -Hartree energ DENC = -780789.17127719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.52353108 PAW double counting = 206036.23643578 -204683.53629917 entropy T*S EENTRO = -0.13142236 eigenvalues EBANDS = -30964.13560566 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2062.14920615 eV energy without entropy = -2062.01778379 energy(sigma->0) = -2062.10539870 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201 (the norm of the test charge is 1.0000) 1 -80.7857 2 -81.4905 3 -81.3342 4 -81.2190 5 -81.4942 6 -81.4865 7 -81.8422 8 -80.8477 9 -80.7712 10 -81.4888 11 -81.3002 12 -81.1983 13 -81.4894 14 -81.4362 15 -81.8430 16 -80.9355 17 -80.8156 18 -81.4855 19 -81.2856 20 -81.2026 21 -81.4860 22 -81.4263 23 -81.8423 24 -80.9463 25 -80.9056 26 -81.4904 27 -81.3049 28 -81.2145 29 -81.4804 30 -81.4412 31 -81.8425 32 -80.8445 33 -80.8658 34 -81.4887 35 -81.3211 36 -81.2281 37 -81.4812 38 -81.4435 39 -81.8434 40 -80.6912 41 -80.7498 42 -81.4896 43 -81.3703 44 -81.1974 45 -81.4916 46 -81.4100 47 -81.8422 48 -80.8779 49 -80.7940 50 -81.4865 51 -81.3184 52 -81.1947 53 -81.4879 54 -81.4101 55 -81.8422 56 -80.9336 57 -80.8504 58 -81.4894 59 -81.3742 60 -81.2091 61 -81.4926 62 -81.4653 63 -81.8431 64 -80.9820 65 -80.8623 66 -81.4891 67 -81.3344 68 -81.2088 69 -81.4848 70 -81.4288 71 -81.8429 72 -80.8470 73 -74.6599 74 -75.0439 75 -75.0411 76 -74.6737 77 -74.6725 78 -74.4262 79 -74.4705 80 -74.6771 81 -74.7100 82 -74.5386 83 -74.5553 84 -74.6886 85 -74.2221 86 -74.2178 87 -74.2745 88 -74.2182 89 -74.8035 90 -75.0421 91 -75.0454 92 -74.7076 93 -74.6137 94 -74.4147 95 -74.4345 96 -74.7241 97 -74.7134 98 -74.5252 99 -74.5259 100 -74.7039 101 -74.2240 102 -74.1921 103 -74.2938 104 -74.2231 105 -74.7554 106 -75.0420 107 -75.0434 108 -74.6054 109 -74.6016 110 -74.4477 111 -74.4367 112 -74.7710 113 -74.6988 114 -74.5803 115 -74.5264 116 -74.6898 117 -74.2193 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0.006811 0.008707 12.88940 3.30993 6.73887 2.295577 -2.294228 -0.914876 10.28744 1.30012 6.73887 -2.283860 2.277402 -0.920857 12.47626 0.86292 14.12489 0.000170 -0.000518 0.000991 10.68279 3.70308 11.18021 -0.000888 -0.001068 0.002776 12.88940 3.30993 9.68086 1.970572 -1.994036 -0.355112 10.28744 1.30012 9.68086 -1.906026 1.948928 -0.318414 12.49393 0.90066 11.19099 -0.000895 -0.003082 0.006842 10.58351 3.60601 8.20986 1.717322 1.729895 -0.165736 12.97341 3.20776 12.63321 0.002763 -0.005812 0.002843 10.20136 1.39855 12.65380 0.000489 -0.001844 -0.000293 12.59333 1.00404 8.20986 -1.735908 -1.725867 -0.150171 10.58351 3.60601 5.26787 -0.366515 -0.357311 -0.246643 12.76632 3.14268 15.54662 0.006587 -0.001720 0.004943 10.36276 1.45354 15.62436 -0.005267 0.006916 -0.003556 12.59333 1.00404 5.26787 0.349425 0.362776 -0.243250 10.70445 8.29486 14.14479 0.047047 0.033051 0.020451 12.88940 7.92171 6.73887 2.289807 -2.275913 -0.918778 10.28744 5.91190 6.73887 -2.286084 2.285183 -0.915992 12.55866 5.51918 14.14251 0.010715 0.005790 -0.000067 10.67391 8.30853 11.18883 0.019787 0.024621 0.055639 12.88940 7.92171 9.68086 1.948685 -1.914572 -0.312385 10.28744 5.91190 9.68086 -2.001704 1.984256 -0.286477 12.51351 5.53464 11.16958 0.008536 -0.000204 0.001840 10.58351 8.21779 8.20986 1.721562 1.714547 -0.161898 12.98613 7.85152 12.64397 0.000520 0.008761 0.007108 10.20673 6.00653 12.64758 0.004520 -0.005352 -0.015066 12.59333 5.61582 8.20986 -1.714776 -1.699350 -0.177269 10.58351 8.21779 5.26787 -0.363808 -0.364987 -0.251078 12.81368 7.79373 15.59679 -0.025953 -0.081091 0.020274 10.19624 5.90361 15.60483 0.017933 0.008912 0.029021 12.59333 5.61582 5.26787 0.355078 0.367367 -0.249733 10.59863 12.88925 14.18895 -0.001466 -0.017075 -0.004252 12.88940 12.53349 6.73887 2.285219 -2.277849 -0.923234 10.28744 10.52368 6.73887 -2.277880 2.286650 -0.925265 12.51218 10.16372 14.20163 -0.015350 -0.026458 0.074282 10.66282 12.90947 11.17296 -0.003728 0.001250 0.006443 12.88940 12.53349 9.68086 1.928824 -1.888414 -0.336124 10.28744 10.52368 9.68086 -1.941912 1.884687 -0.294180 12.50297 10.14212 11.17625 -0.005612 -0.005527 0.022210 10.58351 12.82957 8.20986 1.722489 1.722375 -0.165668 12.96061 12.43359 12.66245 0.004341 -0.015109 0.002919 10.18290 10.59254 12.66645 0.031639 -0.000024 -0.002829 12.59333 10.22760 8.20986 -1.747482 -1.745028 -0.158451 10.58351 12.82957 5.26787 -0.362396 -0.361064 -0.246045 12.99032 12.62653 15.61900 0.006589 -0.020003 -0.017823 10.17432 10.46905 15.64543 -0.034302 -0.110535 0.110973 12.59333 10.22760 5.26787 0.346822 0.348288 -0.248004 6.48972 8.73752 17.36355 0.586203 -0.093057 -0.504272 1.60711 4.20447 17.32038 -0.140475 0.147108 0.163210 1.72239 8.83231 17.35521 0.180003 -0.379946 0.357474 2.05031 13.42399 17.40716 -0.035098 0.063256 -0.018937 6.50994 3.74717 17.26653 -0.007152 0.044465 0.030717 7.76903 0.76532 17.24439 -0.042969 -0.001654 -0.000641 12.18352 4.93389 17.35983 0.053199 -0.130189 0.154261 12.45460 9.89145 17.25010 -0.152793 -0.039542 0.000114 10.87540 13.17298 17.29507 0.001951 0.009224 0.008518 8.06916 8.75703 19.03854 -1.064842 -0.424083 1.192021 5.95404 8.85867 20.35330 1.098686 -0.076057 -0.559705 5.10223 7.23239 20.49458 -0.449387 -0.257014 -0.267795 6.86569 9.21017 21.89140 -0.035164 0.163914 0.578136 4.84593 10.26578 19.93641 -0.558555 -0.101648 -0.241711 9.07423 7.87148 19.54836 0.576181 2.211035 -0.882009 4.58269 6.98906 19.57018 -0.154970 -0.197485 -0.376901 5.74603 6.39551 20.74333 0.435662 -0.284076 0.002595 4.32441 7.25530 21.28855 0.235741 0.358155 -0.115932 7.52403 8.39617 22.17053 0.484336 -0.248305 0.105123 7.40476 10.14693 21.80057 0.428285 0.323230 0.083339 6.14730 9.32266 22.72493 -0.083688 0.015972 -0.149760 4.05527 10.35070 20.71721 0.358947 -0.197169 -0.048208 5.33783 11.22603 19.86810 0.396397 0.454262 -0.027537 4.32020 10.09156 18.99976 -0.145233 -0.048801 -0.394210 7.53952 8.61810 17.84058 -1.372919 0.347299 0.876891 0.89822 4.80689 17.63204 0.129965 -0.138003 -0.110104 2.07550 8.00774 17.75842 -0.177697 0.326391 -0.216920 2.64831 12.81728 17.87427 0.034581 -0.035324 -0.018115 6.91563 2.89541 17.53617 0.013938 -0.012657 -0.026425 8.63711 0.43831 17.55864 0.018972 -0.013901 -0.014443 12.45951 4.12835 17.84233 -0.057114 0.135327 -0.102182 13.35427 9.59712 17.50958 0.031579 -0.015351 -0.003463 11.24758 12.35607 17.68033 0.003446 -0.008379 -0.016094 8.80759 6.84351 19.47290 -0.371717 -1.219999 0.242952 9.98521 8.05261 18.93702 -0.147812 -0.241911 0.032419 9.33551 8.24117 20.54228 -0.009684 -0.451640 0.553128 ----------------------------------------------------------------------------------- total drift: 0.017945 0.003405 0.199690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2062.1492061491 eV energy without entropy= -2062.0177837922 energy(sigma->0) = -2062.10539870 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.4 % volume of typ 2: 5.3 % volume of typ 3: 0.1 % volume of typ 4: 0.2 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 2.280 6.557 2.222 11.059 2 2.267 6.575 2.113 10.955 3 2.270 6.543 2.123 10.936 4 2.282 6.621 2.177 11.080 5 2.269 6.587 2.130 10.987 6 2.265 6.566 2.084 10.915 7 2.207 6.433 2.140 10.780 8 2.279 6.561 2.248 11.089 9 2.280 6.555 2.237 11.072 10 2.267 6.575 2.113 10.955 11 2.269 6.541 2.123 10.933 12 2.283 6.625 2.181 11.089 13 2.269 6.587 2.129 10.985 14 2.267 6.570 2.100 10.937 15 2.207 6.433 2.141 10.781 16 2.281 6.569 2.230 11.080 17 2.279 6.549 2.223 11.051 18 2.267 6.575 2.113 10.955 19 2.269 6.538 2.120 10.927 20 2.283 6.624 2.181 11.089 21 2.269 6.587 2.129 10.985 22 2.269 6.577 2.100 10.945 23 2.207 6.433 2.141 10.781 24 2.272 6.562 2.215 11.049 25 2.275 6.539 2.196 11.010 26 2.267 6.575 2.113 10.955 27 2.269 6.536 2.122 10.926 28 2.282 6.621 2.175 11.078 29 2.269 6.587 2.128 10.984 30 2.266 6.565 2.092 10.923 31 2.207 6.433 2.141 10.781 32 2.280 6.558 2.248 11.086 33 2.274 6.535 2.200 11.010 34 2.267 6.575 2.113 10.955 35 2.268 6.535 2.122 10.925 36 2.282 6.621 2.176 11.079 37 2.269 6.586 2.128 10.984 38 2.267 6.573 2.095 10.935 39 2.207 6.433 2.141 10.781 40 2.279 6.566 2.274 11.118 41 2.278 6.548 2.225 11.052 42 2.267 6.575 2.113 10.955 43 2.271 6.547 2.123 10.941 44 2.283 6.624 2.180 11.088 45 2.269 6.587 2.130 10.987 46 2.268 6.572 2.105 10.945 47 2.207 6.433 2.141 10.781 48 2.284 6.557 2.243 11.083 49 2.278 6.549 2.223 11.049 50 2.267 6.575 2.113 10.955 51 2.269 6.540 2.123 10.933 52 2.284 6.626 2.186 11.096 53 2.269 6.587 2.129 10.985 54 2.271 6.582 2.112 10.965 55 2.207 6.433 2.140 10.781 56 2.279 6.565 2.243 11.087 57 2.274 6.542 2.198 11.014 58 2.267 6.575 2.113 10.955 59 2.269 6.541 2.116 10.926 60 2.283 6.622 2.175 11.079 61 2.269 6.587 2.130 10.986 62 2.265 6.564 2.086 10.915 63 2.207 6.433 2.141 10.781 64 2.277 6.551 2.227 11.055 65 2.274 6.536 2.201 11.011 66 2.267 6.575 2.113 10.955 67 2.268 6.536 2.119 10.923 68 2.283 6.623 2.179 11.085 69 2.269 6.587 2.128 10.984 70 2.268 6.571 2.101 10.940 71 2.207 6.433 2.141 10.781 72 2.284 6.562 2.243 11.089 73 1.265 2.859 0.004 4.128 74 1.267 2.849 0.003 4.119 75 1.267 2.849 0.003 4.119 76 1.266 2.848 0.003 4.117 77 1.265 2.852 0.003 4.120 78 1.267 2.842 0.003 4.113 79 1.267 2.847 0.003 4.116 80 1.265 2.853 0.003 4.122 81 1.267 2.858 0.003 4.128 82 1.268 2.839 0.003 4.110 83 1.268 2.846 0.003 4.117 84 1.267 2.859 0.003 4.128 85 1.274 2.792 0.003 4.070 86 1.276 2.828 0.004 4.108 87 1.278 2.821 0.004 4.104 88 1.274 2.793 0.003 4.070 89 1.265 2.864 0.004 4.133 90 1.267 2.849 0.003 4.119 91 1.267 2.849 0.003 4.119 92 1.267 2.840 0.003 4.109 93 1.265 2.849 0.003 4.117 94 1.267 2.842 0.003 4.112 95 1.267 2.842 0.003 4.113 96 1.265 2.854 0.003 4.122 97 1.267 2.858 0.003 4.128 98 1.267 2.843 0.003 4.113 99 1.267 2.846 0.003 4.117 100 1.267 2.858 0.003 4.128 101 1.274 2.793 0.003 4.070 102 1.275 2.824 0.004 4.103 103 1.279 2.806 0.004 4.089 104 1.274 2.793 0.003 4.070 105 1.266 2.862 0.004 4.131 106 1.267 2.849 0.003 4.119 107 1.267 2.849 0.003 4.119 108 1.266 2.843 0.003 4.112 109 1.265 2.848 0.003 4.116 110 1.267 2.845 0.003 4.115 111 1.268 2.842 0.003 4.113 112 1.265 2.859 0.003 4.127 113 1.267 2.858 0.003 4.128 114 1.267 2.847 0.003 4.117 115 1.268 2.842 0.003 4.113 116 1.267 2.859 0.003 4.129 117 1.274 2.793 0.003 4.070 118 1.279 2.813 0.004 4.096 119 1.277 2.825 0.004 4.106 120 1.274 2.793 0.003 4.070 121 1.265 2.858 0.004 4.127 122 1.267 2.849 0.003 4.119 123 1.267 2.849 0.003 4.119 124 1.264 2.859 0.004 4.127 125 1.265 2.850 0.003 4.118 126 1.267 2.844 0.003 4.114 127 1.268 2.840 0.003 4.111 128 1.265 2.854 0.003 4.122 129 1.267 2.858 0.003 4.128 130 1.267 2.845 0.003 4.115 131 1.267 2.843 0.003 4.113 132 1.267 2.858 0.003 4.128 133 1.274 2.793 0.003 4.070 134 1.280 2.807 0.004 4.091 135 1.276 2.827 0.004 4.107 136 1.274 2.793 0.003 4.070 137 1.265 2.862 0.004 4.130 138 1.267 2.849 0.003 4.119 139 1.267 2.849 0.003 4.119 140 1.268 2.834 0.003 4.105 141 1.265 2.854 0.003 4.121 142 1.267 2.844 0.003 4.114 143 1.267 2.841 0.003 4.112 144 1.265 2.855 0.003 4.123 145 1.267 2.858 0.003 4.128 146 1.268 2.843 0.003 4.114 147 1.268 2.839 0.003 4.110 148 1.267 2.859 0.003 4.128 149 1.274 2.793 0.003 4.070 150 1.277 2.815 0.004 4.096 151 1.275 2.826 0.004 4.104 152 1.274 2.793 0.003 4.070 153 1.269 2.841 0.003 4.114 154 1.267 2.849 0.003 4.119 155 1.267 2.849 0.003 4.119 156 1.268 2.843 0.003 4.115 157 1.265 2.858 0.003 4.126 158 1.267 2.842 0.003 4.112 159 1.267 2.846 0.003 4.116 160 1.265 2.853 0.003 4.121 161 1.267 2.859 0.003 4.128 162 1.267 2.844 0.003 4.114 163 1.268 2.846 0.003 4.117 164 1.267 2.858 0.003 4.128 165 1.274 2.793 0.003 4.070 166 1.276 2.823 0.004 4.104 167 1.279 2.810 0.004 4.093 168 1.274 2.793 0.003 4.070 169 1.269 2.843 0.003 4.115 170 1.267 2.849 0.003 4.119 171 1.267 2.849 0.003 4.119 172 1.268 2.845 0.003 4.116 173 1.265 2.853 0.003 4.122 174 1.267 2.844 0.003 4.114 175 1.267 2.843 0.003 4.114 176 1.265 2.852 0.003 4.121 177 1.267 2.858 0.003 4.128 178 1.267 2.847 0.003 4.118 179 1.267 2.847 0.003 4.117 180 1.266 2.859 0.003 4.128 181 1.274 2.793 0.003 4.070 182 1.280 2.811 0.004 4.095 183 1.277 2.823 0.004 4.104 184 1.274 2.792 0.003 4.070 185 1.269 2.834 0.003 4.106 186 1.267 2.849 0.003 4.119 187 1.267 2.849 0.003 4.119 188 1.265 2.865 0.004 4.134 189 1.265 2.853 0.003 4.121 190 1.267 2.844 0.003 4.114 191 1.267 2.846 0.003 4.116 192 1.265 2.852 0.003 4.121 193 1.267 2.859 0.003 4.128 194 1.267 2.846 0.003 4.117 195 1.267 2.844 0.003 4.115 196 1.267 2.858 0.003 4.128 197 1.274 2.793 0.003 4.070 198 1.277 2.811 0.004 4.093 199 1.277 2.823 0.004 4.104 200 1.274 2.793 0.003 4.070 201 1.264 2.856 0.004 4.124 202 1.267 2.849 0.003 4.119 203 1.267 2.849 0.003 4.119 204 1.264 2.861 0.003 4.128 205 1.265 2.853 0.003 4.121 206 1.267 2.843 0.003 4.113 207 1.267 2.842 0.003 4.112 208 1.265 2.847 0.003 4.114 209 1.267 2.858 0.003 4.128 210 1.267 2.845 0.003 4.115 211 1.268 2.842 0.003 4.113 212 1.267 2.858 0.003 4.128 213 1.274 2.793 0.003 4.070 214 1.277 2.821 0.004 4.102 215 1.275 2.827 0.004 4.105 216 1.274 2.793 0.003 4.070 217 1.276 2.815 0.006 4.097 218 1.260 2.880 0.009 4.149 219 1.258 2.881 0.009 4.148 220 1.259 2.886 0.009 4.154 221 1.258 2.885 0.008 4.151 222 1.256 2.891 0.008 4.155 223 1.260 2.878 0.009 4.147 224 1.256 2.888 0.008 4.153 225 1.256 2.891 0.009 4.155 226 1.268 2.800 0.011 4.079 227 0.722 0.888 0.159 1.769 228 0.674 1.517 0.017 2.208 229 0.676 1.529 0.018 2.223 230 0.674 1.517 0.017 2.209 231 0.674 1.467 0.039 2.180 232 0.162 0.002 0.000 0.165 233 0.164 0.002 0.000 0.166 234 0.157 0.002 0.000 0.160 235 0.165 0.002 0.000 0.167 236 0.164 0.002 0.000 0.166 237 0.159 0.002 0.000 0.162 238 0.157 0.002 0.000 0.159 239 0.164 0.002 0.000 0.166 240 0.162 0.002 0.000 0.164 241 0.113 0.005 0.000 0.118 242 0.151 0.006 0.000 0.157 243 0.152 0.005 0.000 0.158 244 0.155 0.006 0.000 0.161 245 0.148 0.006 0.000 0.154 246 0.150 0.006 0.000 0.156 247 0.153 0.006 0.000 0.159 248 0.148 0.006 0.000 0.154 249 0.151 0.006 0.000 0.157 250 0.173 0.002 0.000 0.175 251 0.163 0.002 0.000 0.165 252 0.168 0.002 0.000 0.170 -------------------------------------------------- tot 365.09 916.38 155.93 1437.40 total amount of memory used by VASP MPI-rank0 808354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37247. kBytes fftplans : 58450. kBytes grid : 158269. kBytes one-center: 3919. kBytes wavefun : 520469. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 3900.119 User time (sec): 3392.108 System time (sec): 508.010 Elapsed time (sec): 3897.612 Maximum memory used (kb): 1429332. Average memory used (kb): N/A Minor page faults: 989878 Major page faults: 0 Voluntary context switches: 45642