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 04:57:11 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 0.582- 182 1.80 87 1.82 172 1.96 73 2.02 178 2.17 83 2.19 3 3.10 8 3.37 24 3.45 2 0.170 0.333 0.273- 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 0.457- 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 0.170 0.333 0.391- 78 1.84 95 1.84 96 1.98 77 1.98 100 2.05 81 2.05 2 2.94 6 2.98 5 0.004 0.167 0.332- 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 0.512- 96 1.93 92 1.95 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 0.162 0.321 0.631- 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 0.004 0.502 0.583- 103 1.80 198 1.81 188 1.98 89 1.98 194 2.20 99 2.20 11 3.11 16 3.33 56 3.34 10 0.170 0.667 0.273- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94 11 0.005 0.503 0.457- 194 1.85 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.10 9 3.11 12 0.170 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 0.332- 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 0.512- 112 1.92 108 1.92 115 1.96 98 1.97 89 2.02 93 2.02 16 2.93 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 0.663 0.630- 89 1.85 219 1.87 119 1.89 102 1.92 108 2.02 14 2.93 9 3.33 17 3.46 33 3.47 17 0.003 0.837 0.584- 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 0.170 1.000 0.273- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94 19 0.002 0.832 0.458- 115 1.85 210 1.87 208 1.94 109 2.00 206 2.17 111 2.17 21 3.11 17 3.13 20 0.170 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 0.332- 212 1.84 113 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.11 22 0.172 0.001 0.511- 80 1.93 109 1.96 114 1.96 83 1.97 76 1.97 105 1.99 20 2.95 24 2.99 23 0.004 0.833 0.213- 216 1.84 117 1.84 107 2.05 202 2.05 21 2.94 24 0.162 0.997 0.631- 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 0.335 0.162 0.585- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.34 48 3.43 8 3.44 26 0.504 0.333 0.273- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94 27 0.338 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 0.337 0.167 0.332- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.13 30 0.507 0.336 0.513- 140 1.91 144 1.93 130 1.96 147 1.97 125 2.02 121 2.05 32 2.96 28 3.00 31 0.337 0.167 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94 32 0.492 0.326 0.632- 221 1.83 121 1.85 151 1.87 134 1.95 140 2.08 30 2.96 25 3.34 33 3.44 33 0.333 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 0.273- 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 2.00 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 0.337 0.500 0.332- 145 1.84 100 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 0.512- 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 0.337 0.500 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94 40 0.493 0.658 0.631- 217 1.81 137 1.87 167 1.90 150 1.93 156 2.04 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 2.21 43 3.11 42 0.504 1.000 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94 43 0.338 0.834 0.457- 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 0.337 0.833 0.332- 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 0.502 0.998 0.513- 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 0.337 0.833 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94 48 0.513 0.011 0.632- 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 0.837 0.333 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94 51 0.668 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 0.837 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 0.670 0.167 0.332- 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 0.670 0.167 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94 56 0.843 0.342 0.629- 188 1.86 223 1.87 199 1.88 182 1.94 169 1.99 54 2.98 9 3.34 57 3.44 57 0.670 0.500 0.583- 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 0.837 0.667 0.273- 186 1.84 203 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 1.95 144 1.99 191 2.15 142 2.17 61 3.10 57 3.11 60 0.837 0.667 0.391- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.04 61 0.670 0.500 0.332- 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 0.514- 185 1.90 211 1.96 194 1.97 189 1.98 204 2.01 208 2.04 64 2.98 60 3.04 63 0.670 0.500 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94 64 0.844 0.676 0.634- 224 1.83 215 1.87 204 1.88 198 1.93 185 2.12 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 0.837 1.000 0.273- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 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 2.17 158 2.18 69 3.12 65 3.15 68 0.837 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 0.670 0.833 0.332- 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 0.670 0.833 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94 72 0.825 0.992 0.631- 225 1.85 201 1.85 183 1.89 214 1.91 172 2.07 70 2.98 65 3.36 49 3.45 17 3.46 73 0.099 0.267 0.572- 8 1.86 1 2.02 6 2.03 74 0.264 0.239 0.273- 2 1.84 31 2.05 29 2.05 75 0.076 0.094 0.273- 18 1.84 7 2.05 5 2.05 76 0.234 0.066 0.573- 25 1.95 22 1.97 24 2.00 77 0.104 0.267 0.452- 3 1.95 4 1.98 6 1.99 78 0.264 0.239 0.391- 4 1.84 29 2.05 27 2.18 79 0.076 0.094 0.391- 20 1.84 5 2.05 3 2.14 80 0.237 0.067 0.452- 22 1.93 20 1.98 27 2.00 81 0.098 0.261 0.332- 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 0.069 0.100 0.511- 3 1.85 22 1.97 1 2.19 84 0.243 0.073 0.332- 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 0.243 0.073 0.213- 31 1.84 18 2.05 89 0.101 0.606 0.572- 16 1.85 9 1.98 14 2.02 90 0.264 0.573 0.273- 10 1.84 39 2.05 37 2.05 91 0.076 0.427 0.273- 2 1.84 15 2.05 13 2.05 92 0.234 0.398 0.574- 6 1.95 33 1.98 8 2.03 93 0.105 0.602 0.452- 11 1.95 12 1.97 14 2.02 94 0.264 0.573 0.391- 12 1.84 37 2.05 35 2.18 95 0.076 0.427 0.391- 4 1.84 13 2.05 11 2.17 96 0.236 0.399 0.452- 6 1.93 4 1.98 35 2.00 97 0.098 0.594 0.332- 13 1.84 12 2.05 10 2.05 98 0.270 0.566 0.512- 35 1.86 14 1.97 33 2.22 99 0.071 0.435 0.511- 11 1.86 6 1.96 9 2.20 100 0.243 0.406 0.332- 37 1.84 4 2.05 2 2.05 101 0.098 0.594 0.213- 15 1.84 10 2.05 102 0.268 0.574 0.632- 33 1.80 16 1.92 103 0.083 0.439 0.629- 9 1.80 8 1.97 104 0.243 0.406 0.213- 39 1.84 2 2.05 105 0.103 0.935 0.571- 24 1.90 17 1.97 22 1.99 106 0.264 0.906 0.273- 18 1.84 47 2.05 45 2.05 107 0.076 0.761 0.273- 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 0.104 0.934 0.452- 22 1.96 20 1.98 19 2.00 110 0.264 0.906 0.391- 20 1.84 45 2.05 43 2.16 111 0.076 0.761 0.391- 12 1.84 21 2.05 19 2.17 112 0.237 0.734 0.452- 14 1.92 43 1.98 12 1.99 113 0.098 0.927 0.332- 21 1.84 20 2.05 18 2.05 114 0.272 0.900 0.511- 43 1.87 22 1.96 41 2.18 115 0.071 0.768 0.511- 19 1.85 14 1.96 17 2.25 116 0.243 0.739 0.332- 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 0.629- 41 1.79 24 1.95 119 0.083 0.774 0.630- 17 1.81 16 1.89 120 0.243 0.739 0.213- 47 1.84 10 2.05 121 0.437 0.263 0.573- 32 1.85 25 2.01 30 2.05 122 0.598 0.239 0.273- 26 1.84 55 2.05 53 2.05 123 0.410 0.094 0.273- 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 0.437 0.267 0.452- 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 0.570 0.067 0.451- 51 1.93 44 1.98 46 2.02 129 0.431 0.261 0.332- 29 1.84 28 2.05 26 2.05 130 0.605 0.234 0.511- 51 1.86 30 1.96 49 2.21 131 0.403 0.101 0.512- 27 1.86 46 1.97 25 2.21 132 0.576 0.073 0.332- 53 1.84 44 2.05 42 2.05 133 0.431 0.261 0.213- 31 1.84 26 2.05 134 0.611 0.251 0.628- 49 1.80 32 1.95 135 0.400 0.087 0.632- 25 1.81 48 1.88 136 0.576 0.073 0.213- 55 1.84 42 2.05 137 0.435 0.598 0.572- 40 1.87 33 1.99 38 2.02 138 0.598 0.573 0.273- 34 1.84 63 2.05 61 2.05 139 0.410 0.427 0.273- 26 1.84 39 2.05 37 2.05 140 0.567 0.401 0.572- 30 1.91 57 2.01 32 2.08 141 0.437 0.600 0.452- 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 28 1.99 59 1.99 145 0.431 0.594 0.332- 37 1.84 36 2.05 34 2.05 146 0.604 0.565 0.511- 59 1.87 38 1.97 57 2.18 147 0.401 0.432 0.512- 35 1.86 30 1.97 33 2.24 148 0.576 0.406 0.332- 61 1.84 28 2.05 26 2.05 149 0.431 0.594 0.213- 39 1.84 34 2.05 150 0.606 0.576 0.630- 57 1.81 40 1.93 151 0.409 0.433 0.633- 33 1.83 32 1.87 152 0.576 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 0.273- 42 1.84 71 2.05 69 2.05 155 0.410 0.761 0.273- 34 1.84 47 2.05 45 2.05 156 0.567 0.729 0.572- 38 1.93 65 1.96 40 2.04 157 0.438 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 0.431 0.927 0.332- 45 1.84 44 2.05 42 2.05 162 0.604 0.899 0.512- 67 1.86 46 1.97 65 2.21 163 0.404 0.767 0.510- 43 1.85 38 1.96 41 2.21 164 0.576 0.739 0.332- 69 1.84 36 2.05 34 2.05 165 0.431 0.927 0.213- 47 1.84 42 2.05 166 0.590 0.896 0.632- 65 1.79 48 1.91 167 0.414 0.770 0.630- 41 1.81 40 1.90 168 0.576 0.739 0.213- 71 1.84 34 2.05 169 0.775 0.270 0.571- 49 1.96 54 1.96 56 1.99 170 0.931 0.239 0.273- 50 1.84 7 2.05 5 2.05 171 0.743 0.094 0.273- 66 1.84 55 2.05 53 2.05 172 0.901 0.062 0.571- 70 1.91 1 1.96 72 2.07 173 0.772 0.268 0.452- 54 1.92 52 1.97 51 2.02 174 0.931 0.239 0.391- 52 1.84 5 2.05 3 2.16 175 0.743 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 0.764 0.261 0.332- 53 1.84 52 2.05 50 2.05 178 0.937 0.232 0.511- 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 0.332- 5 1.84 68 2.05 66 2.05 181 0.764 0.261 0.213- 55 1.84 50 2.05 182 0.922 0.227 0.628- 1 1.80 56 1.94 183 0.748 0.105 0.631- 49 1.81 72 1.89 184 0.910 0.073 0.213- 7 1.84 66 2.05 185 0.773 0.599 0.572- 62 1.90 57 1.99 64 2.12 186 0.931 0.573 0.273- 58 1.84 15 2.05 13 2.05 187 0.743 0.427 0.273- 50 1.84 63 2.05 61 2.05 188 0.907 0.399 0.572- 56 1.86 9 1.98 54 2.03 189 0.771 0.600 0.452- 59 1.95 62 1.98 60 1.99 190 0.931 0.573 0.391- 60 1.84 13 2.05 11 2.16 191 0.743 0.427 0.391- 52 1.84 61 2.05 59 2.15 192 0.904 0.400 0.452- 54 1.94 52 1.98 11 2.00 193 0.764 0.594 0.332- 61 1.84 60 2.05 58 2.05 194 0.938 0.567 0.511- 11 1.85 62 1.97 9 2.20 195 0.737 0.434 0.511- 59 1.86 54 1.97 57 2.20 196 0.910 0.406 0.332- 13 1.84 52 2.05 50 2.05 197 0.764 0.594 0.213- 63 1.84 58 2.05 198 0.926 0.563 0.630- 9 1.81 64 1.93 199 0.736 0.426 0.630- 57 1.81 56 1.88 200 0.910 0.406 0.213- 15 1.84 50 2.05 201 0.765 0.932 0.573- 72 1.85 65 2.01 70 2.07 202 0.931 0.906 0.273- 66 1.84 23 2.05 21 2.05 203 0.743 0.761 0.273- 58 1.84 71 2.05 69 2.05 204 0.904 0.734 0.574- 64 1.88 17 1.99 62 2.01 205 0.770 0.933 0.452- 67 1.94 68 1.98 70 1.99 206 0.931 0.906 0.391- 68 1.84 21 2.05 19 2.17 207 0.743 0.761 0.391- 60 1.84 69 2.05 67 2.17 208 0.903 0.733 0.452- 19 1.94 60 1.98 62 2.04 209 0.764 0.927 0.332- 69 1.84 68 2.05 66 2.05 210 0.936 0.899 0.512- 19 1.87 70 1.97 17 2.18 211 0.736 0.766 0.512- 67 1.86 62 1.96 65 2.25 212 0.910 0.739 0.332- 21 1.84 60 2.05 58 2.05 213 0.764 0.927 0.213- 71 1.84 66 2.05 214 0.938 0.913 0.631- 17 1.80 72 1.91 215 0.736 0.757 0.632- 65 1.83 64 1.87 216 0.910 0.739 0.213- 23 1.84 58 2.05 217 0.468 0.632 0.702- 40 1.81 218 0.115 0.303 0.700- 242 0.98 8 1.84 219 0.122 0.638 0.701- 243 0.99 16 1.87 220 0.148 0.970 0.703- 244 0.97 24 1.84 221 0.470 0.271 0.698- 245 0.98 32 1.83 222 0.561 0.055 0.697- 246 0.98 48 1.85 223 0.880 0.356 0.701- 247 0.98 56 1.87 224 0.902 0.715 0.697- 248 0.98 64 1.83 225 0.786 0.953 0.699- 249 0.98 72 1.85 226 0.604 0.631 0.757- 241 1.16 231 1.45 227 0.429 0.642 0.814- 230 1.82 229 1.83 228 1.83 228 0.367 0.526 0.822- 233 1.08 232 1.09 234 1.11 227 1.83 229 0.503 0.666 0.874- 235 1.08 236 1.08 237 1.11 227 1.83 230 0.351 0.745 0.800- 239 1.08 240 1.09 238 1.11 227 1.82 231 0.671 0.564 0.783- 250 1.05 252 1.10 251 1.12 226 1.45 232 0.325 0.509 0.786- 228 1.09 233 0.413 0.464 0.831- 228 1.08 234 0.314 0.529 0.856- 228 1.11 235 0.549 0.606 0.884- 229 1.08 236 0.542 0.733 0.869- 229 1.08 237 0.454 0.676 0.909- 229 1.11 238 0.298 0.753 0.834- 230 1.11 239 0.388 0.814 0.796- 230 1.08 240 0.309 0.734 0.764- 230 1.09 241 0.566 0.618 0.716- 226 1.16 242 0.062 0.345 0.712- 218 0.98 243 0.145 0.577 0.717- 219 0.99 244 0.191 0.927 0.722- 220 0.97 245 0.499 0.209 0.709- 221 0.98 246 0.624 0.032 0.709- 222 0.98 247 0.899 0.298 0.721- 223 0.98 248 0.968 0.694 0.707- 224 0.98 249 0.814 0.894 0.715- 225 0.98 250 0.650 0.491 0.779- 231 1.05 251 0.742 0.575 0.762- 231 1.12 252 0.684 0.594 0.823- 231 1.10 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) 0.998615420 0.163174180 0.581655940 0.170413800 0.333250240 0.272631880 0.005876820 0.167197670 0.456744860 0.170413800 0.333250240 0.391413970 0.003747130 0.166583570 0.332022930 0.171767120 0.336107490 0.511910690 0.003747130 0.166583570 0.213240840 0.162216090 0.320587810 0.630851040 0.004283720 0.501646200 0.582866110 0.170413800 0.666583570 0.272631880 0.005388020 0.502668320 0.457321350 0.170413800 0.666583570 0.391413970 0.003747130 0.499916910 0.332022930 0.175017580 0.672345220 0.511912900 0.003747130 0.499916910 0.213240840 0.161675390 0.663244040 0.630027800 0.002789540 0.837445720 0.583931950 0.170413800 0.999916910 0.272631880 0.002299750 0.832193840 0.457612720 0.170413800 0.999916910 0.391413970 0.003747130 0.833250240 0.332022930 0.172457440 0.001355220 0.510524800 0.003747130 0.833250240 0.213240840 0.161774290 0.996734300 0.630882300 0.335036590 0.162145010 0.584959800 0.503747130 0.333250240 0.272631880 0.338487050 0.169076030 0.458286610 0.503747130 0.333250240 0.391413970 0.337080460 0.166583570 0.332022930 0.506781770 0.336271950 0.512507410 0.337080460 0.166583570 0.213240840 0.491998700 0.325930120 0.631604700 0.333100070 0.498637590 0.585306390 0.503747130 0.666583570 0.272631880 0.337686460 0.500939270 0.458364340 0.503747130 0.666583570 0.391413970 0.337080460 0.499916910 0.332022930 0.504694720 0.667482060 0.511598280 0.337080460 0.499916910 0.213240840 0.493084750 0.657711980 0.631408090 0.338843700 0.836583540 0.582272800 0.503747130 0.999916910 0.272631880 0.338496940 0.834062840 0.456760380 0.503747130 0.999916910 0.391413970 0.337080460 0.833250240 0.332022930 0.502333070 0.998354150 0.512549340 0.337080460 0.833250240 0.213240840 0.513406180 0.011353150 0.631536800 0.675617510 0.172026840 0.583330470 0.837080460 0.333250240 0.272631880 0.668432820 0.164954820 0.457398010 0.837080460 0.333250240 0.391413970 0.670413800 0.166583570 0.332022930 0.837854880 0.332965310 0.509408790 0.670413800 0.166583570 0.213240840 0.842877810 0.342266320 0.629407110 0.670207430 0.500288860 0.582710510 0.837080460 0.666583570 0.272631880 0.671747800 0.500359310 0.457122860 0.837080460 0.666583570 0.391413970 0.670413800 0.499916910 0.332022930 0.834833520 0.665023690 0.514002470 0.670413800 0.499916910 0.213240840 0.843652020 0.676094550 0.634109950 0.664008640 0.829910950 0.585058860 0.837080460 0.999916910 0.272631880 0.671605650 0.833748200 0.458085430 0.837080460 0.999916910 0.391413970 0.670413800 0.833250240 0.332022930 0.837772440 0.001722070 0.511323660 0.670413800 0.833250240 0.213240840 0.825134870 0.991903680 0.631140310 0.099441740 0.266951260 0.571696950 0.264447130 0.239216910 0.272631880 0.076380460 0.093950240 0.272631880 0.234264190 0.065734380 0.572713630 0.104354000 0.267260670 0.452241660 0.264447130 0.239216910 0.391413970 0.076380460 0.093950240 0.391413970 0.236909370 0.066516210 0.451790170 0.097780460 0.260616910 0.332022930 0.269847520 0.232524630 0.512189340 0.069473390 0.100047120 0.510731360 0.243047130 0.072550240 0.332022930 0.097780460 0.260616910 0.213240840 0.267685620 0.237289070 0.632197910 0.074579050 0.100194660 0.630093880 0.243047130 0.072550240 0.213240840 0.101092560 0.605552210 0.571665620 0.264447130 0.572550240 0.272631880 0.076380460 0.427283570 0.272631880 0.234207080 0.397547220 0.573785480 0.105148420 0.601537170 0.451973050 0.264447130 0.572550240 0.391413970 0.076380460 0.427283570 0.391413970 0.236181070 0.399037340 0.452330600 0.097780460 0.593950240 0.332022930 0.269732050 0.565643440 0.512026080 0.070788700 0.435214050 0.511069640 0.243047130 0.405883570 0.332022930 0.097780460 0.593950240 0.213240840 0.267899390 0.574332150 0.631871630 0.083110790 0.439321900 0.628896160 0.243047130 0.405883570 0.213240840 0.103420450 0.935261320 0.570760750 0.264447130 0.905883570 0.272631880 0.076380460 0.760616910 0.272631880 0.237983050 0.733102700 0.572211540 0.104471900 0.934428680 0.451994660 0.264447130 0.905883570 0.391413970 0.076380460 0.760616910 0.391413970 0.237312440 0.733639060 0.451742000 0.097780460 0.927283570 0.332022930 0.271948570 0.900177400 0.510918540 0.070875380 0.768326290 0.511031640 0.243047130 0.739216910 0.332022930 0.097780460 0.927283570 0.213240840 0.271802030 0.908885890 0.628904500 0.082632500 0.774327040 0.630081410 0.243047130 0.739216910 0.213240840 0.437039350 0.263292080 0.572964750 0.597780460 0.239216910 0.272631880 0.409713800 0.093950240 0.272631880 0.572609530 0.069733990 0.573211840 0.437286570 0.267204300 0.451926720 0.597780460 0.239216910 0.391413970 0.409713800 0.093950240 0.391413970 0.570477740 0.066663550 0.451474030 0.431113800 0.260616910 0.332022930 0.605392270 0.234247150 0.511248120 0.403377570 0.100799100 0.511972820 0.576380460 0.072550240 0.332022930 0.431113800 0.260616910 0.213240840 0.611198980 0.251171530 0.628182100 0.400294850 0.087083820 0.632337390 0.576380460 0.072550240 0.213240840 0.434714790 0.598027520 0.571889430 0.597780460 0.572550240 0.272631880 0.409713800 0.427283570 0.272631880 0.566687880 0.400540530 0.571875530 0.437201140 0.599632440 0.451926300 0.597780460 0.572550240 0.391413970 0.409713800 0.427283570 0.391413970 0.569507750 0.399383410 0.452411330 0.431113800 0.593950240 0.332022930 0.604158990 0.565205390 0.511431450 0.401492030 0.432303150 0.512060010 0.576380460 0.405883570 0.332022930 0.431113800 0.593950240 0.213240840 0.606199170 0.575822630 0.630496600 0.408979840 0.432772310 0.633111520 0.576380460 0.405883570 0.213240840 0.439778820 0.935822900 0.570091960 0.597780460 0.905883570 0.272631880 0.409713800 0.760616910 0.272631880 0.566603560 0.729322320 0.572413820 0.438257650 0.934554310 0.452270820 0.597780460 0.905883570 0.391413970 0.409713800 0.760616910 0.391413970 0.569520920 0.731899230 0.452303370 0.431113800 0.927283570 0.332022930 0.603948770 0.898785250 0.511834710 0.403644640 0.766879640 0.510390750 0.576380460 0.739216910 0.332022930 0.431113800 0.927283570 0.213240840 0.589845230 0.896120850 0.631550580 0.413894890 0.770070470 0.629502930 0.576380460 0.739216910 0.213240840 0.774779380 0.270479770 0.571252050 0.931113800 0.239216910 0.272631880 0.743047130 0.093950240 0.272631880 0.901287140 0.062315150 0.570824530 0.771594510 0.267641370 0.451924210 0.931113800 0.239216910 0.391413970 0.743047130 0.093950240 0.391413970 0.902559970 0.065063760 0.452360520 0.764447130 0.260616910 0.332022930 0.937173650 0.231798230 0.510570800 0.736832380 0.101101600 0.511392500 0.909713800 0.072550240 0.332022930 0.764447130 0.260616910 0.213240840 0.922085420 0.226831520 0.628161920 0.748401450 0.105040500 0.631284620 0.909713800 0.072550240 0.213240840 0.772945750 0.599442460 0.571659680 0.931113800 0.572550240 0.272631880 0.743047130 0.427283570 0.272631880 0.907344740 0.398721010 0.571516880 0.770963900 0.600491250 0.452286390 0.931113800 0.572550240 0.391413970 0.743047130 0.427283570 0.391413970 0.903942450 0.399997210 0.451505560 0.764447130 0.593950240 0.332022930 0.938056440 0.567446340 0.511005320 0.737195340 0.434105020 0.511221980 0.909713800 0.405883570 0.332022930 0.764447130 0.593950240 0.213240840 0.925600420 0.563182130 0.630177900 0.736478430 0.426439500 0.630474100 0.909713800 0.405883570 0.213240840 0.765493360 0.931827800 0.573347480 0.931113800 0.905883570 0.272631880 0.743047130 0.760616910 0.272631880 0.903910490 0.734184910 0.574106710 0.770192580 0.933072280 0.451638100 0.931113800 0.905883570 0.391413970 0.743047130 0.760616910 0.391413970 0.903216130 0.733069570 0.451755980 0.764447130 0.927283570 0.332022930 0.936193820 0.898594540 0.511800570 0.735593460 0.765628980 0.511936800 0.909713800 0.739216910 0.332022930 0.764447130 0.927283570 0.213240840 0.938369050 0.912500860 0.631078460 0.735834750 0.757393790 0.632132020 0.909713800 0.739216910 0.213240840 0.468067470 0.632431380 0.701884200 0.114572510 0.303169240 0.699581220 0.121848700 0.638335520 0.700884190 0.147853140 0.970385170 0.703391450 0.469913970 0.271036400 0.697716900 0.560967140 0.055334600 0.696812330 0.880331950 0.356204580 0.701411770 0.902473250 0.715152350 0.696715380 0.786117350 0.952973730 0.699010630 0.604309440 0.631108030 0.756883700 0.428707530 0.642150730 0.814178810 0.367268490 0.525878060 0.822058620 0.502741030 0.665840640 0.873720710 0.351209920 0.745425610 0.800203330 0.670877660 0.564379270 0.782790690 0.325296790 0.509277690 0.786099130 0.413035750 0.464267850 0.830572860 0.314416650 0.528621570 0.855917260 0.549150740 0.605849700 0.883925040 0.542429260 0.732552450 0.868697360 0.453952660 0.675691930 0.908954680 0.297762450 0.752694100 0.833646560 0.387560180 0.814028210 0.796065890 0.308608260 0.733633430 0.763831890 0.566136290 0.618134250 0.715975780 0.061781840 0.345414760 0.711663070 0.144788280 0.577218320 0.716771750 0.191368860 0.926952360 0.722318630 0.499102590 0.209397320 0.708569590 0.623792750 0.031866990 0.709455870 0.898508360 0.297554960 0.721088840 0.967882560 0.693697290 0.706533800 0.813648900 0.894423130 0.714782610 0.649787430 0.491399960 0.779485870 0.741537830 0.574764570 0.761700130 0.683664590 0.593951190 0.823222580 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) 0.99861542 0.16317418 0.58165594 0.17041380 0.33325024 0.27263188 0.00587682 0.16719767 0.45674486 0.17041380 0.33325024 0.39141397 0.00374713 0.16658357 0.33202293 0.17176712 0.33610749 0.51191069 0.00374713 0.16658357 0.21324084 0.16221609 0.32058781 0.63085104 0.00428372 0.50164620 0.58286611 0.17041380 0.66658357 0.27263188 0.00538802 0.50266832 0.45732135 0.17041380 0.66658357 0.39141397 0.00374713 0.49991691 0.33202293 0.17501758 0.67234522 0.51191290 0.00374713 0.49991691 0.21324084 0.16167539 0.66324404 0.63002780 0.00278954 0.83744572 0.58393195 0.17041380 0.99991691 0.27263188 0.00229975 0.83219384 0.45761272 0.17041380 0.99991691 0.39141397 0.00374713 0.83325024 0.33202293 0.17245744 0.00135522 0.51052480 0.00374713 0.83325024 0.21324084 0.16177429 0.99673430 0.63088230 0.33503659 0.16214501 0.58495980 0.50374713 0.33325024 0.27263188 0.33848705 0.16907603 0.45828661 0.50374713 0.33325024 0.39141397 0.33708046 0.16658357 0.33202293 0.50678177 0.33627195 0.51250741 0.33708046 0.16658357 0.21324084 0.49199870 0.32593012 0.63160470 0.33310007 0.49863759 0.58530639 0.50374713 0.66658357 0.27263188 0.33768646 0.50093927 0.45836434 0.50374713 0.66658357 0.39141397 0.33708046 0.49991691 0.33202293 0.50469472 0.66748206 0.51159828 0.33708046 0.49991691 0.21324084 0.49308475 0.65771198 0.63140809 0.33884370 0.83658354 0.58227280 0.50374713 0.99991691 0.27263188 0.33849694 0.83406284 0.45676038 0.50374713 0.99991691 0.39141397 0.33708046 0.83325024 0.33202293 0.50233307 0.99835415 0.51254934 0.33708046 0.83325024 0.21324084 0.51340618 0.01135315 0.63153680 0.67561751 0.17202684 0.58333047 0.83708046 0.33325024 0.27263188 0.66843282 0.16495482 0.45739801 0.83708046 0.33325024 0.39141397 0.67041380 0.16658357 0.33202293 0.83785488 0.33296531 0.50940879 0.67041380 0.16658357 0.21324084 0.84287781 0.34226632 0.62940711 0.67020743 0.50028886 0.58271051 0.83708046 0.66658357 0.27263188 0.67174780 0.50035931 0.45712286 0.83708046 0.66658357 0.39141397 0.67041380 0.49991691 0.33202293 0.83483352 0.66502369 0.51400247 0.67041380 0.49991691 0.21324084 0.84365202 0.67609455 0.63410995 0.66400864 0.82991095 0.58505886 0.83708046 0.99991691 0.27263188 0.67160565 0.83374820 0.45808543 0.83708046 0.99991691 0.39141397 0.67041380 0.83325024 0.33202293 0.83777244 0.00172207 0.51132366 0.67041380 0.83325024 0.21324084 0.82513487 0.99190368 0.63114031 0.09944174 0.26695126 0.57169695 0.26444713 0.23921691 0.27263188 0.07638046 0.09395024 0.27263188 0.23426419 0.06573438 0.57271363 0.10435400 0.26726067 0.45224166 0.26444713 0.23921691 0.39141397 0.07638046 0.09395024 0.39141397 0.23690937 0.06651621 0.45179017 0.09778046 0.26061691 0.33202293 0.26984752 0.23252463 0.51218934 0.06947339 0.10004712 0.51073136 0.24304713 0.07255024 0.33202293 0.09778046 0.26061691 0.21324084 0.26768562 0.23728907 0.63219791 0.07457905 0.10019466 0.63009388 0.24304713 0.07255024 0.21324084 0.10109256 0.60555221 0.57166562 0.26444713 0.57255024 0.27263188 0.07638046 0.42728357 0.27263188 0.23420708 0.39754722 0.57378548 0.10514842 0.60153717 0.45197305 0.26444713 0.57255024 0.39141397 0.07638046 0.42728357 0.39141397 0.23618107 0.39903734 0.45233060 0.09778046 0.59395024 0.33202293 0.26973205 0.56564344 0.51202608 0.07078870 0.43521405 0.51106964 0.24304713 0.40588357 0.33202293 0.09778046 0.59395024 0.21324084 0.26789939 0.57433215 0.63187163 0.08311079 0.43932190 0.62889616 0.24304713 0.40588357 0.21324084 0.10342045 0.93526132 0.57076075 0.26444713 0.90588357 0.27263188 0.07638046 0.76061691 0.27263188 0.23798305 0.73310270 0.57221154 0.10447190 0.93442868 0.45199466 0.26444713 0.90588357 0.39141397 0.07638046 0.76061691 0.39141397 0.23731244 0.73363906 0.45174200 0.09778046 0.92728357 0.33202293 0.27194857 0.90017740 0.51091854 0.07087538 0.76832629 0.51103164 0.24304713 0.73921691 0.33202293 0.09778046 0.92728357 0.21324084 0.27180203 0.90888589 0.62890450 0.08263250 0.77432704 0.63008141 0.24304713 0.73921691 0.21324084 0.43703935 0.26329208 0.57296475 0.59778046 0.23921691 0.27263188 0.40971380 0.09395024 0.27263188 0.57260953 0.06973399 0.57321184 0.43728657 0.26720430 0.45192672 0.59778046 0.23921691 0.39141397 0.40971380 0.09395024 0.39141397 0.57047774 0.06666355 0.45147403 0.43111380 0.26061691 0.33202293 0.60539227 0.23424715 0.51124812 0.40337757 0.10079910 0.51197282 0.57638046 0.07255024 0.33202293 0.43111380 0.26061691 0.21324084 0.61119898 0.25117153 0.62818210 0.40029485 0.08708382 0.63233739 0.57638046 0.07255024 0.21324084 0.43471479 0.59802752 0.57188943 0.59778046 0.57255024 0.27263188 0.40971380 0.42728357 0.27263188 0.56668788 0.40054053 0.57187553 0.43720114 0.59963244 0.45192630 0.59778046 0.57255024 0.39141397 0.40971380 0.42728357 0.39141397 0.56950775 0.39938341 0.45241133 0.43111380 0.59395024 0.33202293 0.60415899 0.56520539 0.51143145 0.40149203 0.43230315 0.51206001 0.57638046 0.40588357 0.33202293 0.43111380 0.59395024 0.21324084 0.60619917 0.57582263 0.63049660 0.40897984 0.43277231 0.63311152 0.57638046 0.40588357 0.21324084 0.43977882 0.93582290 0.57009196 0.59778046 0.90588357 0.27263188 0.40971380 0.76061691 0.27263188 0.56660356 0.72932232 0.57241382 0.43825765 0.93455431 0.45227082 0.59778046 0.90588357 0.39141397 0.40971380 0.76061691 0.39141397 0.56952092 0.73189923 0.45230337 0.43111380 0.92728357 0.33202293 0.60394877 0.89878525 0.51183471 0.40364464 0.76687964 0.51039075 0.57638046 0.73921691 0.33202293 0.43111380 0.92728357 0.21324084 0.58984523 0.89612085 0.63155058 0.41389489 0.77007047 0.62950293 0.57638046 0.73921691 0.21324084 0.77477938 0.27047977 0.57125205 0.93111380 0.23921691 0.27263188 0.74304713 0.09395024 0.27263188 0.90128714 0.06231515 0.57082453 0.77159451 0.26764137 0.45192421 0.93111380 0.23921691 0.39141397 0.74304713 0.09395024 0.39141397 0.90255997 0.06506376 0.45236052 0.76444713 0.26061691 0.33202293 0.93717365 0.23179823 0.51057080 0.73683238 0.10110160 0.51139250 0.90971380 0.07255024 0.33202293 0.76444713 0.26061691 0.21324084 0.92208542 0.22683152 0.62816192 0.74840145 0.10504050 0.63128462 0.90971380 0.07255024 0.21324084 0.77294575 0.59944246 0.57165968 0.93111380 0.57255024 0.27263188 0.74304713 0.42728357 0.27263188 0.90734474 0.39872101 0.57151688 0.77096390 0.60049125 0.45228639 0.93111380 0.57255024 0.39141397 0.74304713 0.42728357 0.39141397 0.90394245 0.39999721 0.45150556 0.76444713 0.59395024 0.33202293 0.93805644 0.56744634 0.51100532 0.73719534 0.43410502 0.51122198 0.90971380 0.40588357 0.33202293 0.76444713 0.59395024 0.21324084 0.92560042 0.56318213 0.63017790 0.73647843 0.42643950 0.63047410 0.90971380 0.40588357 0.21324084 0.76549336 0.93182780 0.57334748 0.93111380 0.90588357 0.27263188 0.74304713 0.76061691 0.27263188 0.90391049 0.73418491 0.57410671 0.77019258 0.93307228 0.45163810 0.93111380 0.90588357 0.39141397 0.74304713 0.76061691 0.39141397 0.90321613 0.73306957 0.45175598 0.76444713 0.92728357 0.33202293 0.93619382 0.89859454 0.51180057 0.73559346 0.76562898 0.51193680 0.90971380 0.73921691 0.33202293 0.76444713 0.92728357 0.21324084 0.93836905 0.91250086 0.63107846 0.73583475 0.75739379 0.63213202 0.90971380 0.73921691 0.21324084 0.46806747 0.63243138 0.70188420 0.11457251 0.30316924 0.69958122 0.12184870 0.63833552 0.70088419 0.14785314 0.97038517 0.70339145 0.46991397 0.27103640 0.69771690 0.56096714 0.05533460 0.69681233 0.88033195 0.35620458 0.70141177 0.90247325 0.71515235 0.69671538 0.78611735 0.95297373 0.69901063 0.60430944 0.63110803 0.75688370 0.42870753 0.64215073 0.81417881 0.36726849 0.52587806 0.82205862 0.50274103 0.66584064 0.87372071 0.35120992 0.74542561 0.80020333 0.67087766 0.56437927 0.78279069 0.32529679 0.50927769 0.78609913 0.41303575 0.46426785 0.83057286 0.31441665 0.52862157 0.85591726 0.54915074 0.60584970 0.88392504 0.54242926 0.73255245 0.86869736 0.45395266 0.67569193 0.90895468 0.29776245 0.75269410 0.83364656 0.38756018 0.81402821 0.79606589 0.30860826 0.73363343 0.76383189 0.56613629 0.61813425 0.71597578 0.06178184 0.34541476 0.71166307 0.14478828 0.57721832 0.71677175 0.19136886 0.92695236 0.72231863 0.49910259 0.20939732 0.70856959 0.62379275 0.03186699 0.70945587 0.89850836 0.29755496 0.72108884 0.96788256 0.69369729 0.70653380 0.81364890 0.89442313 0.71478261 0.64978743 0.49139996 0.77948587 0.74153783 0.57476457 0.76170013 0.68366459 0.59395119 0.82322258 position of ions in cartesian coordinates (Angst): 13.81618386 2.25757026 14.40643106 2.35773286 4.61063038 6.75253550 0.08130780 2.31323661 11.31263842 2.35773286 4.61063038 9.69452555 0.05184282 2.30474033 8.22353065 2.37645651 4.65016140 12.67898349 0.05184282 2.30474033 5.28154060 2.24431476 4.43544135 15.62489332 0.05926672 6.94044574 14.43640450 2.35773286 9.22241033 6.75253550 0.07454509 6.95458711 11.32691690 2.35773286 9.22241033 9.69452555 0.05184282 6.91652042 8.22353065 2.42142773 9.30212472 12.67903823 0.05184282 6.91652042 5.28154060 2.23683399 9.17620680 15.60450335 0.03859423 11.58634627 14.46280318 2.35773286 13.83419042 6.75253550 0.03181782 11.51368472 11.33413354 2.35773286 13.83419042 9.69452555 0.05184282 11.52830038 8.22353065 2.38600732 0.01874993 12.64465783 0.05184282 11.52830038 5.28154060 2.23820231 13.79015793 15.62566757 4.63534514 2.24333134 14.48826093 6.96951282 4.61063038 6.75253550 4.68308342 2.33922436 11.35082443 6.96951282 4.61063038 9.69452555 4.66362277 2.30474033 8.22353065 7.01149809 4.65243676 12.69376303 4.66362277 2.30474033 5.28154060 6.80696929 4.50935403 15.64355995 4.60855272 6.89882059 14.49684526 6.96951282 9.22241033 6.75253550 4.67200699 6.93066512 11.35274964 6.96951282 9.22241033 9.69452555 4.66362277 6.91652042 8.22353065 6.98262305 9.23484124 12.67124574 4.66362277 6.91652042 5.28154060 6.82199517 9.09966887 15.63869032 4.68801780 11.57441771 14.42170942 6.96951282 13.83419042 6.75253550 4.68322025 11.53954297 11.31302282 6.96951282 13.83419042 9.69452555 4.66362277 11.52830038 8.22353065 6.94994882 13.81256911 12.69480155 4.66362277 11.52830038 5.28154060 7.10314906 0.15707469 15.64187820 9.34739796 2.38004982 14.44790575 11.58129277 4.61063038 6.75253550 9.24799533 2.28220602 11.32881562 11.58129277 4.61063038 9.69452555 9.27540286 2.30474033 8.22353065 11.59200714 4.60668827 12.61701653 9.27540286 2.30474033 5.28154060 11.66150108 4.73537091 15.58913012 9.27254766 6.92166648 14.43255060 11.58129277 9.22241033 6.75253550 9.29385921 6.92264118 11.32200071 11.58129277 9.22241033 9.69452555 9.27540286 6.91652042 8.22353065 11.55020559 9.20082886 12.73079262 9.27540286 6.91652042 5.28154060 11.67221254 9.35399797 15.70560988 9.18678530 11.48210016 14.49071444 11.58129277 13.83419042 6.75253550 9.29189251 11.53518982 11.34584161 11.58129277 13.83419042 9.69452555 9.27540286 11.52830038 8.22353065 11.59086655 0.02382542 12.66444396 9.27540286 11.52830038 5.28154060 11.41602147 13.72332466 15.63205795 1.37581028 3.69336145 14.15976719 3.65871596 3.30964728 6.75253550 1.05674963 1.29983351 6.75253550 3.24112472 0.90945750 14.18494828 1.44377307 3.69764224 11.20110335 3.65871596 3.30964728 9.69452555 1.05674963 1.29983351 9.69452555 3.27772168 0.92027438 11.18992086 1.35282591 3.60572356 8.22353065 3.73343219 3.21705731 12.68588509 0.96118797 1.38418592 12.64977390 3.36263968 1.00375724 8.22353065 1.35282591 3.60572356 5.28154060 3.70352157 3.28297496 15.65825255 1.03182651 1.38622719 15.60614002 3.36263968 1.00375724 5.28154060 1.39864994 8.37802071 14.15899121 3.65871596 7.92142724 6.75253550 1.05674963 5.91161347 6.75253550 3.24033458 5.50020095 14.21149582 1.45476414 8.32247127 11.19445042 3.65871596 7.92142724 9.69452555 1.05674963 5.91161347 9.69452555 3.26764541 5.52081727 11.20330621 1.35282591 8.21750351 8.22353065 3.73183462 7.82586931 12.68184147 0.97938573 6.02133435 12.65815240 3.36263968 5.61553719 8.22353065 1.35282591 8.21750351 5.28154060 3.70647915 7.94608057 15.65017126 1.14986604 6.07816786 15.57647494 3.36263968 5.61553719 5.28154060 1.43085709 12.93965835 14.13657943 3.65871596 12.53320719 6.75253550 1.05674963 10.52339356 6.75253550 3.29257641 10.14272511 14.17251253 1.44540426 12.92813849 11.19498566 3.65871596 12.53320719 9.69452555 1.05674963 10.52339356 9.69452555 3.28329829 10.15014583 11.18872779 1.35282591 12.82928347 8.22353065 3.76250093 12.45426039 12.65440996 0.98058498 10.63005545 12.65721122 3.36263968 10.22731728 8.22353065 1.35282591 12.82928347 5.28154060 3.76047350 12.57474531 15.57668150 1.14324873 10.71307787 15.60583116 3.36263968 10.22731728 5.28154060 6.04658800 3.64273545 14.19116801 8.27049591 3.30964728 6.75253550 5.66852973 1.29983351 6.75253550 7.92224753 0.96479346 14.19728792 6.05000837 3.69686234 11.19330292 8.27049591 3.30964728 9.69452555 5.66852973 1.29983351 9.69452555 7.89275350 0.92231288 11.18209072 5.96460600 3.60572356 8.22353065 8.37580789 3.24088896 12.66257299 5.58086583 1.39458982 12.68052233 7.97441963 1.00375724 8.22353065 5.96460600 3.60572356 5.28154060 8.45614570 3.47504352 15.55878913 5.53821535 1.20483426 15.66170718 7.97441963 1.00375724 5.28154060 6.01442692 8.27391407 14.16453453 8.27049591 7.92142724 6.75253550 5.66852973 5.91161347 6.75253550 7.84031949 5.54161442 14.16419025 6.04882642 8.29611868 11.19329252 8.27049591 7.92142724 9.69452555 5.66852973 5.91161347 9.69452555 7.87933335 5.52560527 11.20530572 5.96460600 8.21750351 8.22353065 8.35874504 7.81980874 12.66711370 5.55477874 5.98106106 12.68268185 7.97441963 5.61553719 8.22353065 5.96460600 8.21750351 5.28154060 8.38697162 7.96670187 15.61611457 5.65837514 5.98755205 15.68088080 7.97441963 5.61553719 5.28154060 6.08448950 12.94742800 14.12001486 8.27049591 12.53320719 6.75253550 5.66852973 10.52339356 6.75253550 7.83915290 10.09042227 14.17752260 6.06344360 12.92987663 11.20182558 8.27049591 12.53320719 9.69452555 5.66852973 10.52339356 9.69452555 7.87951557 10.12607469 11.20263178 5.96460600 12.82928347 8.22353065 8.35583658 12.43499952 12.67710162 5.58456083 10.61004056 12.64133768 7.97441963 10.22731728 8.22353065 5.96460600 12.82928347 5.28154060 8.16070930 12.39813664 15.64221950 5.72637653 10.65418678 15.59150339 7.97441963 10.22731728 5.28154060 10.71933615 3.74217958 14.14874792 12.88227600 3.30964728 6.75253550 10.28030968 1.29983351 6.75253550 12.46961402 0.86215129 14.13815913 10.67527239 3.70290935 11.19324076 12.88227600 3.30964728 9.69452555 10.28030968 1.29983351 9.69452555 12.48722406 0.90017924 11.20404726 10.57638596 3.60572356 8.22353065 12.96611609 3.20700732 12.64579715 10.19432650 1.39877501 12.66614898 12.58619973 1.00375724 8.22353065 10.57638596 3.60572356 5.28154060 12.75736529 3.13829120 15.55828931 10.35438852 1.45327103 15.63563222 12.58619973 1.00375724 5.28154060 10.69396725 8.29349024 14.15884409 12.88227600 7.92142724 6.75253550 10.28030968 5.91161347 6.75253550 12.55342298 5.51644074 14.15530722 10.66654768 8.30800061 11.20221122 12.88227600 7.92142724 9.69452555 10.28030968 5.91161347 9.69452555 12.50635114 5.53409740 11.18287165 10.57638596 8.21750351 8.22353065 12.97832979 7.85081305 12.65655933 10.19934818 6.00599055 12.66192555 12.58619973 5.61553719 8.22353065 10.57638596 8.21750351 5.28154060 12.80599651 7.79181625 15.60822102 10.18942948 5.89993547 15.61555729 12.58619973 5.61553719 5.28154060 10.59086090 12.89215443 14.20064745 12.88227600 12.53320719 6.75253550 10.28030968 10.52339356 6.75253550 12.50590896 10.15769785 14.21945203 10.65587621 12.90937224 11.18615440 12.88227600 12.53320719 9.69452555 10.28030968 10.52339356 9.69452555 12.49630225 10.14226674 11.18907404 10.57638596 12.82928347 8.22353065 12.95255981 12.43236098 12.67625605 10.17718562 10.59273725 12.67963018 12.58619973 10.22731728 8.22353065 10.57638596 12.82928347 5.28154060 12.98265485 12.62475965 15.63052605 10.18052395 10.47880060 15.65662059 12.58619973 10.22731728 5.28154060 6.47587259 8.74990317 17.38423979 1.58514963 4.19444951 17.32719967 1.68581819 8.83158895 17.35947158 2.04559846 13.42560876 17.42157130 6.50141955 3.74988075 17.28102427 7.76117111 0.76557300 17.25861992 12.17969184 4.92821147 17.37253866 12.48602425 9.89437591 17.25621866 10.87620082 13.18471557 17.31306732 8.36082657 8.73159417 18.74646521 5.93131444 8.88437368 20.16554820 5.08128443 7.27570176 20.36071502 6.95559308 9.21213164 21.64027960 4.85910865 10.31321676 19.81940407 9.28182052 7.80837909 19.38812850 4.50059169 7.04603000 19.47007181 5.71449003 6.42330356 20.57159537 4.35006125 7.31365915 21.19932446 7.59768720 8.38213659 21.89302003 7.50469324 10.13511221 21.51586146 6.28058940 9.34842759 22.51295316 4.11964473 10.41377879 20.64772465 5.36202686 11.26235705 19.71692812 4.26970020 10.15006794 18.91855770 7.83268806 8.55209751 17.73325948 0.85477276 4.77893065 17.62644245 2.00319508 7.98601171 17.75297403 2.64765324 12.82470106 17.89035894 6.90525403 2.89708312 17.54982326 8.63038479 0.44089064 17.57177461 12.43116865 4.11677404 17.85989955 13.39098430 9.59753786 17.49940090 11.25710917 12.37464811 17.70370709 8.99003002 6.79868552 19.30627485 10.25942800 7.95206325 18.86575835 9.45873205 8.21751666 20.38954393 -------------------------------------------------------------------------------------------------------- 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 808344. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37237. 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 1405 Maximum index for augmentation-charges 1763 (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) : 0.2517309E+05 (-0.8051527E+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 = 615346.63119238 -Hartree energ DENC = -779950.53200574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.37416839 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = -0.02815180 eigenvalues EBANDS = -5764.04899072 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 25173.09315144 eV energy without entropy = 25173.12130324 energy(sigma->0) = 25173.10253538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2493 total energy-change (2. order) :-0.2283069E+05 (-0.2175706E+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 = 615346.63119238 -Hartree energ DENC = -779950.53200574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.37416839 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.02562441 eigenvalues EBANDS = -28594.79221762 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2342.40370076 eV energy without entropy = 2342.37807635 energy(sigma->0) = 2342.39515929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.4548502E+04 (-0.4495031E+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 = 615346.63119238 -Hartree energ DENC = -779950.53200574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.37416839 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.15567271 eigenvalues EBANDS = -33143.42466040 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2206.09869372 eV energy without entropy = -2206.25436643 energy(sigma->0) = -2206.15058463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3204 total energy-change (2. order) :-0.4433565E+03 (-0.4421597E+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 = 615346.63119238 -Hartree energ DENC = -779950.53200574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.37416839 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.31194336 eigenvalues EBANDS = -33586.93738259 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2649.45514526 eV energy without entropy = -2649.76708862 energy(sigma->0) = -2649.55912638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3636 total energy-change (2. order) :-0.6172496E+02 (-0.6170798E+02) number of electron 1829.0000160 magnetization augmentation part 367.2977630 magnetization Broyden mixing: rms(total) = 0.19208E+02 rms(broyden)= 0.19204E+02 rms(prec ) = 0.20055E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -779950.53200574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8797.37416839 PAW double counting = 144984.33973578 -143836.09382068 entropy T*S EENTRO = 0.30441798 eigenvalues EBANDS = -33648.65482106 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2711.18010911 eV energy without entropy = -2711.48452710 energy(sigma->0) = -2711.28158177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3132 total energy-change (2. order) : 0.5891097E+03 (-0.4668519E+03) number of electron 1829.0000039 magnetization augmentation part 383.1751360 magnetization Broyden mixing: rms(total) = 0.94546E+01 rms(broyden)= 0.94426E+01 rms(prec ) = 0.10079E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 0.7469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -780691.35111547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8878.28651645 PAW double counting = 167511.37472860 -166630.87803190 entropy T*S EENTRO = -0.20923474 eigenvalues EBANDS = -32131.37548408 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2122.07040492 eV energy without entropy = -2121.86117018 energy(sigma->0) = -2122.00066001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) : 0.1788681E+02 (-0.1373641E+03) number of electron 1829.0000015 magnetization augmentation part 353.4284422 magnetization Broyden mixing: rms(total) = 0.51663E+01 rms(broyden)= 0.51633E+01 rms(prec ) = 0.55407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0368 1.4582 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -780726.25266729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8857.72740579 PAW double counting = 177928.66559393 -177008.84319674 entropy T*S EENTRO = 0.02324771 eigenvalues EBANDS = -32097.58619885 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2104.18359922 eV energy without entropy = -2104.20684693 energy(sigma->0) = -2104.19134846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) : 0.3204413E+02 (-0.1945992E+02) number of electron 1829.0000136 magnetization augmentation part 356.0655288 magnetization Broyden mixing: rms(total) = 0.38075E+01 rms(broyden)= 0.38049E+01 rms(prec ) = 0.41902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 1.5563 0.5772 0.5772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -780948.69078814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8850.70007286 PAW double counting = 190419.16326944 -189416.35220860 entropy T*S EENTRO = 0.07992784 eigenvalues EBANDS = -31919.12196103 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2072.13947141 eV energy without entropy = -2072.21939926 energy(sigma->0) = -2072.16611403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) : 0.9983240E+00 (-0.3632521E+02) number of electron 1829.0000040 magnetization augmentation part 353.5379100 magnetization Broyden mixing: rms(total) = 0.22654E+01 rms(broyden)= 0.22621E+01 rms(prec ) = 0.24248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 1.9926 0.8968 0.4943 0.4943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781351.97825240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8851.31481497 PAW double counting = 195577.42534052 -194527.23653753 entropy T*S EENTRO = -0.04533485 eigenvalues EBANDS = -31562.70339436 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2071.14114744 eV energy without entropy = -2071.09581259 energy(sigma->0) = -2071.12603582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) : 0.1805998E+01 (-0.5936771E+01) number of electron 1829.0000057 magnetization augmentation part 354.5900375 magnetization Broyden mixing: rms(total) = 0.22952E+01 rms(broyden)= 0.22935E+01 rms(prec ) = 0.24950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 2.1450 0.9336 0.5068 0.5068 0.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781480.24599956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8856.11367809 PAW double counting = 202323.19703312 -201166.26673821 entropy T*S EENTRO = 0.01680392 eigenvalues EBANDS = -31544.23214302 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2069.33514944 eV energy without entropy = -2069.35195336 energy(sigma->0) = -2069.34075075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3177 total energy-change (2. order) : 0.4797043E+01 (-0.2652315E+01) number of electron 1829.0000055 magnetization augmentation part 352.5569815 magnetization Broyden mixing: rms(total) = 0.12298E+01 rms(broyden)= 0.12274E+01 rms(prec ) = 0.13688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 2.1190 1.1476 0.6050 0.6050 0.5274 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781676.13262472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8858.05648692 PAW double counting = 203987.28703234 -202785.83136297 entropy T*S EENTRO = -0.01423394 eigenvalues EBANDS = -31389.98562000 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2064.53810616 eV energy without entropy = -2064.52387222 energy(sigma->0) = -2064.53336151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3285 total energy-change (2. order) : 0.1415718E+01 (-0.2094701E+01) number of electron 1829.0000052 magnetization augmentation part 351.6110246 magnetization Broyden mixing: rms(total) = 0.82338E+00 rms(broyden)= 0.82032E+00 rms(prec ) = 0.93840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 1.8771 1.8771 0.6737 0.5596 0.5596 0.3687 0.3687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781781.78833215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8860.95289971 PAW double counting = 204521.89510271 -203273.68146858 entropy T*S EENTRO = -0.06203409 eigenvalues EBANDS = -31332.52077172 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2063.12238790 eV energy without entropy = -2063.06035381 energy(sigma->0) = -2063.10170987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3051 total energy-change (2. order) : 0.1254287E+01 (-0.5392143E+00) number of electron 1829.0000068 magnetization augmentation part 351.1812300 magnetization Broyden mixing: rms(total) = 0.59020E+00 rms(broyden)= 0.58848E+00 rms(prec ) = 0.63788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8665 2.1523 1.7659 0.7441 0.5258 0.5258 0.5127 0.3528 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781814.46443582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8864.27169624 PAW double counting = 204937.29783139 -203646.54811087 entropy T*S EENTRO = -0.08832072 eigenvalues EBANDS = -31344.41897740 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.86810096 eV energy without entropy = -2061.77978024 energy(sigma->0) = -2061.83866072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3015 total energy-change (2. order) : 0.2512928E-02 (-0.3986664E+00) number of electron 1829.0000072 magnetization augmentation part 351.2529826 magnetization Broyden mixing: rms(total) = 0.59056E+00 rms(broyden)= 0.58914E+00 rms(prec ) = 0.67588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 2.2987 1.7445 0.8212 0.5854 0.5854 0.5705 0.3546 0.3546 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781877.52989103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8865.65606227 PAW double counting = 205373.04377163 -204063.43595091 entropy T*S EENTRO = -0.08117272 eigenvalues EBANDS = -31301.60062350 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.86558803 eV energy without entropy = -2061.78441532 energy(sigma->0) = -2061.83853046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3240 total energy-change (2. order) : 0.2097267E+00 (-0.2176272E+00) number of electron 1829.0000067 magnetization augmentation part 351.2260384 magnetization Broyden mixing: rms(total) = 0.34986E+00 rms(broyden)= 0.34703E+00 rms(prec ) = 0.42986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8356 2.5565 1.4600 1.1889 0.5907 0.5907 0.6191 0.3720 0.3720 0.3686 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781918.82951325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8866.67081555 PAW double counting = 205575.50245699 -204253.89219602 entropy T*S EENTRO = -0.05940141 eigenvalues EBANDS = -31273.13023945 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.65586137 eV energy without entropy = -2061.59645996 energy(sigma->0) = -2061.63606090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) : 0.6407573E-01 (-0.1745642E+00) number of electron 1829.0000068 magnetization augmentation part 351.3587380 magnetization Broyden mixing: rms(total) = 0.34448E+00 rms(broyden)= 0.34263E+00 rms(prec ) = 0.39420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 2.6559 1.4224 1.4224 0.7236 0.5457 0.5457 0.4531 0.4531 0.3593 0.3593 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -781974.36493196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8867.72049031 PAW double counting = 205964.53091672 -204630.08923645 entropy T*S EENTRO = -0.11365075 eigenvalues EBANDS = -31231.35758973 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.59178564 eV energy without entropy = -2061.47813489 energy(sigma->0) = -2061.55390205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3069 total energy-change (2. order) : 0.9581932E-01 (-0.5479722E-01) number of electron 1829.0000066 magnetization augmentation part 351.2748254 magnetization Broyden mixing: rms(total) = 0.21247E+00 rms(broyden)= 0.21137E+00 rms(prec ) = 0.23838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8213 2.6828 1.4706 1.4706 0.8627 0.5656 0.5656 0.5275 0.5275 0.3302 0.3302 0.3207 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782015.18404553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.43367531 PAW double counting = 206070.96473432 -204728.49078744 entropy T*S EENTRO = -0.12162437 eigenvalues EBANDS = -31199.18013481 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.49596631 eV energy without entropy = -2061.37434194 energy(sigma->0) = -2061.45542486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3123 total energy-change (2. order) : 0.2677592E-01 (-0.2635743E-01) number of electron 1829.0000066 magnetization augmentation part 351.1698616 magnetization Broyden mixing: rms(total) = 0.15166E+00 rms(broyden)= 0.15080E+00 rms(prec ) = 0.17131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8113 2.6919 1.7126 1.2846 1.0245 0.5871 0.5871 0.5574 0.5574 0.3679 0.3679 0.3417 0.2730 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782053.59024967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.71949589 PAW double counting = 206072.23487090 -204725.35021294 entropy T*S EENTRO = -0.11731677 eigenvalues EBANDS = -31165.44799403 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46919040 eV energy without entropy = -2061.35187363 energy(sigma->0) = -2061.43008481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3132 total energy-change (2. order) : 0.1799735E-01 (-0.1255031E-01) number of electron 1829.0000067 magnetization augmentation part 351.1104556 magnetization Broyden mixing: rms(total) = 0.87412E-01 rms(broyden)= 0.86987E-01 rms(prec ) = 0.10329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 2.6916 1.8025 1.1772 1.1772 0.5753 0.5753 0.5978 0.5978 0.3901 0.3901 0.3545 0.3545 0.2621 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782087.07753073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.83420710 PAW double counting = 206055.95002898 -204706.45697535 entropy T*S EENTRO = -0.12655538 eigenvalues EBANDS = -31134.65658388 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.45119305 eV energy without entropy = -2061.32463767 energy(sigma->0) = -2061.40900792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) : 0.4268349E-02 (-0.6434391E-02) number of electron 1829.0000065 magnetization augmentation part 351.0890129 magnetization Broyden mixing: rms(total) = 0.62911E-01 rms(broyden)= 0.62527E-01 rms(prec ) = 0.75726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 2.7170 1.5973 1.5973 0.9670 0.9670 0.5768 0.5768 0.6046 0.4241 0.4241 0.3662 0.3662 0.2561 0.2561 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782107.33024728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.91005303 PAW double counting = 206047.93400584 -204697.04809319 entropy T*S EENTRO = -0.12161017 eigenvalues EBANDS = -31115.87324915 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44692470 eV energy without entropy = -2061.32531453 energy(sigma->0) = -2061.40638798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3132 total energy-change (2. order) : 0.2351776E-02 (-0.3373532E-02) number of electron 1829.0000066 magnetization augmentation part 351.0828475 magnetization Broyden mixing: rms(total) = 0.42647E-01 rms(broyden)= 0.42320E-01 rms(prec ) = 0.55763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 2.7133 1.8254 1.8254 1.0449 1.0449 0.5877 0.5877 0.6516 0.4632 0.4632 0.3933 0.3588 0.3588 0.2762 0.1983 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782130.66005779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.94663927 PAW double counting = 206052.50080311 -204700.90180950 entropy T*S EENTRO = -0.12214990 eigenvalues EBANDS = -31093.29021433 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44457292 eV energy without entropy = -2061.32242302 energy(sigma->0) = -2061.40385629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3060 total energy-change (2. order) : 0.1559532E-02 (-0.1091520E-02) number of electron 1829.0000066 magnetization augmentation part 351.0784797 magnetization Broyden mixing: rms(total) = 0.30639E-01 rms(broyden)= 0.30531E-01 rms(prec ) = 0.40432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8349 2.6129 2.0703 2.0703 1.1707 1.1707 0.5839 0.5839 0.5923 0.5923 0.5836 0.3617 0.3617 0.3853 0.3644 0.2734 0.1976 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782159.93372671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8868.99757593 PAW double counting = 206044.83529298 -204692.88181352 entropy T*S EENTRO = -0.12569626 eigenvalues EBANDS = -31064.41686202 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44301339 eV energy without entropy = -2061.31731713 energy(sigma->0) = -2061.40111464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3006 total energy-change (2. order) :-0.1745558E-04 (-0.6519827E-03) number of electron 1829.0000066 magnetization augmentation part 351.0644294 magnetization Broyden mixing: rms(total) = 0.22670E-01 rms(broyden)= 0.22583E-01 rms(prec ) = 0.31958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8425 2.5829 2.5829 1.9006 1.1157 1.1157 0.9368 0.5869 0.5869 0.5827 0.5150 0.5150 0.3685 0.3685 0.3603 0.3603 0.2730 0.1979 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782198.93789059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.09058231 PAW double counting = 206024.95758133 -204672.37829018 entropy T*S EENTRO = -0.12328686 eigenvalues EBANDS = -31026.13394307 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44303085 eV energy without entropy = -2061.31974398 energy(sigma->0) = -2061.40193522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3078 total energy-change (2. order) :-0.1008606E-02 (-0.5913121E-03) number of electron 1829.0000066 magnetization augmentation part 351.0706307 magnetization Broyden mixing: rms(total) = 0.23376E-01 rms(broyden)= 0.23274E-01 rms(prec ) = 0.31325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 2.7927 2.7927 1.6125 1.6125 0.9303 0.8597 0.8597 0.5827 0.5827 0.5362 0.5362 0.5044 0.3626 0.3626 0.3672 0.3381 0.2779 0.1980 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782223.54549684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.16680205 PAW double counting = 206018.89236201 -204666.04425735 entropy T*S EENTRO = -0.12446573 eigenvalues EBANDS = -31001.87119981 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44403945 eV energy without entropy = -2061.31957372 energy(sigma->0) = -2061.40255088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2988 total energy-change (2. order) :-0.2366069E-02 (-0.4987017E-03) number of electron 1829.0000066 magnetization augmentation part 351.0654522 magnetization Broyden mixing: rms(total) = 0.17965E-01 rms(broyden)= 0.17811E-01 rms(prec ) = 0.23243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 2.8877 2.8051 1.5879 1.5879 0.9220 0.9220 0.8498 0.5853 0.5853 0.5602 0.5602 0.4929 0.3654 0.3654 0.3491 0.3491 0.3407 0.2775 0.1980 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782249.19647467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.23014804 PAW double counting = 206013.27102414 -204660.10508286 entropy T*S EENTRO = -0.12445758 eigenvalues EBANDS = -30976.60377881 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44640552 eV energy without entropy = -2061.32194794 energy(sigma->0) = -2061.40491966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2889 total energy-change (2. order) :-0.1587789E-02 (-0.2555481E-03) number of electron 1829.0000066 magnetization augmentation part 351.0645500 magnetization Broyden mixing: rms(total) = 0.18079E-01 rms(broyden)= 0.17978E-01 rms(prec ) = 0.22928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 3.1185 2.7529 1.7180 1.7180 1.0503 1.0503 0.7491 0.7491 0.5770 0.5770 0.6009 0.4558 0.4558 0.3602 0.3602 0.3427 0.3108 0.3108 0.2752 0.1980 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782259.63727249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24131992 PAW double counting = 206014.25324553 -204661.05394868 entropy T*S EENTRO = -0.12528525 eigenvalues EBANDS = -30966.20826855 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.44799331 eV energy without entropy = -2061.32270806 energy(sigma->0) = -2061.40623156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2817 total energy-change (2. order) :-0.2736676E-02 (-0.1591186E-03) number of electron 1829.0000066 magnetization augmentation part 351.0661717 magnetization Broyden mixing: rms(total) = 0.92905E-02 rms(broyden)= 0.92019E-02 rms(prec ) = 0.13127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 3.5319 2.7339 1.8575 1.8575 1.1489 1.1489 0.8062 0.8062 0.5839 0.5839 0.6263 0.4921 0.4921 0.4390 0.3604 0.3604 0.3570 0.1980 0.2158 0.2954 0.2954 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782275.66532942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.25650423 PAW double counting = 206010.86908141 -204657.83005287 entropy T*S EENTRO = -0.12535933 eigenvalues EBANDS = -30950.03779022 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.45072998 eV energy without entropy = -2061.32537065 energy(sigma->0) = -2061.40894354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.3634990E-02 (-0.1266150E-03) number of electron 1829.0000066 magnetization augmentation part 351.0631589 magnetization Broyden mixing: rms(total) = 0.82291E-02 rms(broyden)= 0.81896E-02 rms(prec ) = 0.10571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 4.2618 2.7072 1.9700 1.9700 1.2060 1.2060 0.9043 0.9043 0.5856 0.5856 0.5755 0.5755 0.4868 0.4868 0.4253 0.3606 0.3606 0.3587 0.1980 0.2158 0.2910 0.2910 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782295.53234599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.25615990 PAW double counting = 206007.01726386 -204654.17855436 entropy T*S EENTRO = -0.12490234 eigenvalues EBANDS = -30929.97420227 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.45436497 eV energy without entropy = -2061.32946264 energy(sigma->0) = -2061.41273086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2709 total energy-change (2. order) :-0.2519556E-02 (-0.6892661E-04) number of electron 1829.0000066 magnetization augmentation part 351.0656803 magnetization Broyden mixing: rms(total) = 0.61223E-02 rms(broyden)= 0.60955E-02 rms(prec ) = 0.74907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 4.8749 2.7530 1.9994 1.9994 1.2478 1.2478 0.8612 0.8612 0.7896 0.5834 0.5834 0.5188 0.5188 0.4803 0.4803 0.3606 0.3606 0.3925 0.3410 0.1980 0.2158 0.2837 0.2837 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782307.94788177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.25239309 PAW double counting = 206006.38740158 -204653.79596550 entropy T*S EENTRO = -0.12566410 eigenvalues EBANDS = -30917.30938404 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.45688453 eV energy without entropy = -2061.33122043 energy(sigma->0) = -2061.41499650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2565 total energy-change (2. order) :-0.1213173E-02 (-0.2933164E-04) number of electron 1829.0000066 magnetization augmentation part 351.0653121 magnetization Broyden mixing: rms(total) = 0.35599E-02 rms(broyden)= 0.35293E-02 rms(prec ) = 0.46581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9745 5.5603 2.7914 2.2576 1.7273 1.7273 0.9393 0.9393 0.9540 0.9540 0.7049 0.5848 0.5848 0.5245 0.5245 0.4628 0.4628 0.3607 0.3607 0.3498 0.3412 0.1980 0.2158 0.2821 0.2821 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782313.64915966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24880227 PAW double counting = 206005.00049626 -204652.50787915 entropy T*S EENTRO = -0.12530170 eigenvalues EBANDS = -30911.50727195 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.45809770 eV energy without entropy = -2061.33279600 energy(sigma->0) = -2061.41633047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.1410749E-02 (-0.1347258E-04) number of electron 1829.0000066 magnetization augmentation part 351.0664527 magnetization Broyden mixing: rms(total) = 0.34179E-02 rms(broyden)= 0.34101E-02 rms(prec ) = 0.43558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 6.3117 2.8894 2.1489 1.9789 1.9789 1.1233 1.1233 0.9070 0.9070 0.7024 0.5838 0.5838 0.5688 0.5688 0.4743 0.4743 0.3609 0.3609 0.4177 0.3764 0.3358 0.1980 0.2158 0.2726 0.2793 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782317.99704030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24434984 PAW double counting = 206005.08080479 -204652.67825384 entropy T*S EENTRO = -0.12542623 eigenvalues EBANDS = -30907.06615894 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.45950845 eV energy without entropy = -2061.33408223 energy(sigma->0) = -2061.41769971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) :-0.1187618E-02 (-0.6893582E-05) number of electron 1829.0000066 magnetization augmentation part 351.0666786 magnetization Broyden mixing: rms(total) = 0.17964E-02 rms(broyden)= 0.17909E-02 rms(prec ) = 0.23922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0440 6.9717 2.9792 2.3265 2.3265 1.6385 1.0957 1.0957 0.9776 0.8454 0.8454 0.5837 0.5837 0.6700 0.6700 0.5535 0.4709 0.4709 0.3609 0.3609 0.4132 0.3634 0.3361 0.1980 0.2158 0.2722 0.2807 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782320.72329559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24364350 PAW double counting = 206004.91104003 -204652.54178231 entropy T*S EENTRO = -0.12530782 eigenvalues EBANDS = -30904.30721010 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46069607 eV energy without entropy = -2061.33538825 energy(sigma->0) = -2061.41892680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) :-0.7589545E-03 (-0.3390131E-05) number of electron 1829.0000066 magnetization augmentation part 351.0663173 magnetization Broyden mixing: rms(total) = 0.10313E-02 rms(broyden)= 0.10246E-02 rms(prec ) = 0.13805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 7.3297 3.0212 2.6066 2.2410 1.5865 1.5865 1.0328 1.0328 0.9350 0.8070 0.8070 0.5837 0.5837 0.5673 0.5534 0.5534 0.4678 0.4678 0.3609 0.3609 0.4088 0.3663 0.3354 0.1980 0.2158 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782321.94326041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24377333 PAW double counting = 206004.99142024 -204652.60615282 entropy T*S EENTRO = -0.12533488 eigenvalues EBANDS = -30903.10411671 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46145502 eV energy without entropy = -2061.33612015 energy(sigma->0) = -2061.41967673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1827 total energy-change (2. order) :-0.5416417E-03 (-0.2454328E-05) number of electron 1829.0000066 magnetization augmentation part 351.0660583 magnetization Broyden mixing: rms(total) = 0.11968E-02 rms(broyden)= 0.11915E-02 rms(prec ) = 0.14707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 7.6500 3.2249 2.8403 1.9603 1.9603 1.5864 1.0465 1.0465 1.0408 0.8137 0.7748 0.7748 0.5836 0.5836 0.5822 0.5822 0.4772 0.4772 0.3609 0.3609 0.4447 0.4273 0.3657 0.3360 0.1980 0.2158 0.2723 0.2803 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.37322121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24386298 PAW double counting = 206005.66738502 -204653.24775671 entropy T*S EENTRO = -0.12522266 eigenvalues EBANDS = -30902.70926031 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46199667 eV energy without entropy = -2061.33677401 energy(sigma->0) = -2061.42025578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) :-0.4153302E-03 (-0.1831210E-05) number of electron 1829.0000066 magnetization augmentation part 351.0661977 magnetization Broyden mixing: rms(total) = 0.62141E-03 rms(broyden)= 0.61667E-03 rms(prec ) = 0.77607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 7.8893 3.7372 2.7458 2.1226 2.1226 1.6836 1.1234 1.1234 0.9354 0.9354 0.8317 0.8317 0.5838 0.5838 0.6308 0.5449 0.5449 0.5149 0.4654 0.4654 0.3608 0.3608 0.4014 0.3680 0.3357 0.1980 0.2158 0.2723 0.2803 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.57329794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24247360 PAW double counting = 206006.24372290 -204653.80849781 entropy T*S EENTRO = -0.12523120 eigenvalues EBANDS = -30902.52379777 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46241200 eV energy without entropy = -2061.33718080 energy(sigma->0) = -2061.42066826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1755 total energy-change (2. order) :-0.2473014E-03 (-0.1217234E-05) number of electron 1829.0000066 magnetization augmentation part 351.0660738 magnetization Broyden mixing: rms(total) = 0.42644E-03 rms(broyden)= 0.42446E-03 rms(prec ) = 0.52981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 8.1447 4.2882 2.7303 2.3356 2.1318 1.6241 1.2027 1.2027 0.9542 0.9542 0.8412 0.8412 0.5838 0.5838 0.6604 0.6095 0.6095 0.4727 0.4727 0.4818 0.4818 0.3608 0.3608 0.4038 0.3677 0.3356 0.1980 0.2158 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.58170603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24124389 PAW double counting = 206006.00551073 -204653.56620244 entropy T*S EENTRO = -0.12522471 eigenvalues EBANDS = -30902.51849694 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46265930 eV energy without entropy = -2061.33743458 energy(sigma->0) = -2061.42091773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.1021294E-03 (-0.5361856E-06) number of electron 1829.0000066 magnetization augmentation part 351.0661414 magnetization Broyden mixing: rms(total) = 0.22378E-03 rms(broyden)= 0.22296E-03 rms(prec ) = 0.29669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 8.2688 4.6542 2.8101 2.3525 2.2142 1.5426 1.5426 1.0968 1.0968 0.9272 0.9272 0.7952 0.7952 0.5838 0.5838 0.6051 0.5567 0.5567 0.4974 0.4974 0.4692 0.4692 0.3609 0.3609 0.4058 0.3676 0.3357 0.1980 0.2158 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.55581042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24062349 PAW double counting = 206005.93010711 -204653.48897420 entropy T*S EENTRO = -0.12522204 eigenvalues EBANDS = -30902.54570158 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46276143 eV energy without entropy = -2061.33753939 energy(sigma->0) = -2061.42102075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.5119049E-04 (-0.3893822E-06) number of electron 1829.0000066 magnetization augmentation part 351.0662311 magnetization Broyden mixing: rms(total) = 0.30321E-03 rms(broyden)= 0.30197E-03 rms(prec ) = 0.35375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 8.3559 4.9717 2.7438 2.6500 1.9067 1.9067 1.4503 1.0981 1.0981 0.9924 0.8935 0.8935 0.7913 0.7913 0.5838 0.5838 0.6287 0.5761 0.5761 0.4744 0.4744 0.4517 0.4517 0.3609 0.3609 0.3979 0.1980 0.2158 0.3683 0.3356 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.54426137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24078382 PAW double counting = 206005.94622269 -204653.50094151 entropy T*S EENTRO = -0.12522933 eigenvalues EBANDS = -30902.56160315 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46281262 eV energy without entropy = -2061.33758329 energy(sigma->0) = -2061.42106951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.3063559E-04 (-0.2992042E-06) number of electron 1829.0000066 magnetization augmentation part 351.0662004 magnetization Broyden mixing: rms(total) = 0.14378E-03 rms(broyden)= 0.14340E-03 rms(prec ) = 0.18532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 8.4586 5.3190 2.8334 2.7014 2.0073 2.0073 1.3688 1.3688 1.1073 1.1073 0.9169 0.9169 0.7562 0.7562 0.7407 0.5838 0.5838 0.5716 0.5716 0.4756 0.4756 0.4757 0.4757 0.4790 0.3609 0.3609 0.4025 0.3680 0.1980 0.2158 0.3356 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.54574050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24085272 PAW double counting = 206005.85350409 -204653.40837055 entropy T*S EENTRO = -0.12522845 eigenvalues EBANDS = -30902.56007677 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46284325 eV energy without entropy = -2061.33761480 energy(sigma->0) = -2061.42110044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.1949701E-04 (-0.1960461E-06) number of electron 1829.0000066 magnetization augmentation part 351.0661979 magnetization Broyden mixing: rms(total) = 0.11561E-03 rms(broyden)= 0.11541E-03 rms(prec ) = 0.15129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 8.4849 5.4924 2.8380 2.7561 2.0311 2.0311 1.6905 1.3327 1.1115 1.1115 0.9570 0.9570 0.8057 0.8057 0.7455 0.5838 0.5838 0.5819 0.5819 0.5970 0.5060 0.4723 0.4723 0.3609 0.3609 0.4463 0.4463 0.3994 0.3682 0.1980 0.2158 0.3356 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.55216000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24081599 PAW double counting = 206005.82999482 -204653.38441467 entropy T*S EENTRO = -0.12522088 eigenvalues EBANDS = -30902.55409422 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46286275 eV energy without entropy = -2061.33764188 energy(sigma->0) = -2061.42112246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1557 total energy-change (2. order) :-0.1040759E-04 (-0.1354154E-06) number of electron 1829.0000066 magnetization augmentation part 351.0661806 magnetization Broyden mixing: rms(total) = 0.61281E-04 rms(broyden)= 0.61040E-04 rms(prec ) = 0.89303E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 8.5412 5.6875 3.0632 2.8402 2.0501 2.0501 1.8606 1.3136 1.1492 1.1492 0.9934 0.9934 0.8667 0.8667 0.7117 0.7117 0.5838 0.5838 0.6420 0.5650 0.5650 0.4738 0.4738 0.3609 0.3609 0.4643 0.4497 0.4497 0.4016 0.1980 0.2158 0.3681 0.3356 0.2723 0.2804 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.56362999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24060335 PAW double counting = 206005.85743883 -204653.41331626 entropy T*S EENTRO = -0.12522503 eigenvalues EBANDS = -30902.54096027 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46287316 eV energy without entropy = -2061.33764812 energy(sigma->0) = -2061.42113148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1485 total energy-change (2. order) :-0.6659015E-05 (-0.1065604E-06) number of electron 1829.0000066 magnetization augmentation part 351.0661806 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3731.87036235 Ewald energy TEWEN = 615346.63119238 -Hartree energ DENC = -782322.57826762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8869.24052298 PAW double counting = 206005.86130025 -204653.41834326 entropy T*S EENTRO = -0.12522619 eigenvalues EBANDS = -30902.52508219 atomic energy EATOM = 181863.58066148 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2061.46287982 eV energy without entropy = -2061.33765363 energy(sigma->0) = -2061.42113775 -------------------------------------------------------------------------------------------------------- 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 -80.7487 2 -81.4530 3 -81.2944 4 -81.1796 5 -81.4556 6 -81.4472 7 -81.8047 8 -80.8089 9 -80.7423 10 -81.4512 11 -81.2618 12 -81.1581 13 -81.4511 14 -81.3951 15 -81.8057 16 -80.9052 17 -80.7802 18 -81.4477 19 -81.2449 20 -81.1618 21 -81.4475 22 -81.3867 23 -81.8047 24 -80.9129 25 -80.8696 26 -81.4529 27 -81.2660 28 -81.1736 29 -81.4417 30 -81.3993 31 -81.8053 32 -80.8071 33 -80.8326 34 -81.4515 35 -81.2809 36 -81.1898 37 -81.4421 38 -81.4002 39 -81.8063 40 -80.6340 41 -80.7256 42 -81.4522 43 -81.3316 44 -81.1592 45 -81.4529 46 -81.3752 47 -81.8050 48 -80.8458 49 -80.7549 50 -81.4488 51 -81.2790 52 -81.1558 53 -81.4492 54 -81.3705 55 -81.8048 56 -80.9032 57 -80.8339 58 -81.4517 59 -81.3345 60 -81.1689 61 -81.4543 62 -81.4283 63 -81.8060 64 -80.9750 65 -80.8296 66 -81.4514 67 -81.2957 68 -81.1697 69 -81.4463 70 -81.3899 71 -81.8057 72 -80.8123 73 -74.6231 74 -75.0059 75 -75.0028 76 -74.6306 77 -74.6326 78 -74.3872 79 -74.4318 80 -74.6361 81 -74.6713 82 -74.4999 83 -74.5165 84 -74.6500 85 -74.1849 86 -74.1784 87 -74.2352 88 -74.1815 89 -74.7750 90 -75.0037 91 -75.0072 92 -74.6640 93 -74.5750 94 -74.3750 95 -74.3954 96 -74.6871 97 -74.6745 98 -74.4855 99 -74.4868 100 -74.6649 101 -74.1870 102 -74.1534 103 -74.2516 104 -74.1865 105 -74.7184 106 -75.0036 107 -75.0050 108 -74.5685 109 -74.5609 110 -74.4087 111 -74.3977 112 -74.7362 113 -74.6596 114 -74.5417 115 -74.4874 116 -74.6504 117 -74.1820 118 -74.2607 119 -74.1518 120 -74.1838 121 -74.6438 122 -75.0072 123 -75.0076 124 -74.6752 125 -74.5797 126 -74.4025 127 -74.3709 128 -74.5819 129 -74.6733 130 -74.5033 131 -74.4962 132 -74.6676 133 -74.1874 134 -74.2546 135 -74.1768 136 -74.1854 137 -74.5739 138 -75.0041 139 -75.0070 140 -74.6151 141 -74.6100 142 -74.4073 143 -74.3756 144 -74.6789 145 -74.6614 146 -74.5543 147 -74.5072 148 -74.6641 149 -74.1869 150 -74.2544 151 -74.1622 152 -74.1858 153 -74.5817 154 -75.0070 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12.64580 0.003574 -0.006626 0.005485 10.19433 1.39878 12.66615 0.002774 -0.003925 -0.002032 12.58620 1.00376 8.22353 -1.736343 -1.727010 -0.148965 10.57639 3.60572 5.28154 -0.364670 -0.357813 -0.250612 12.75737 3.13829 15.55829 0.012082 -0.000525 0.009708 10.35439 1.45327 15.63563 -0.004490 0.005822 -0.003863 12.58620 1.00376 5.28154 0.348663 0.361542 -0.246382 10.69397 8.29349 14.15884 0.053554 0.040513 0.025193 12.88228 7.92143 6.75254 2.287416 -2.277211 -0.919866 10.28031 5.91161 6.75254 -2.286292 2.285741 -0.917340 12.55342 5.51644 14.15531 0.011474 0.005249 0.001543 10.66655 8.30800 11.20221 0.022272 0.027391 0.068261 12.88228 7.92143 9.69453 1.949618 -1.917488 -0.310723 10.28031 5.91161 9.69453 -2.003562 1.986318 -0.285706 12.50635 5.53410 11.18287 0.008258 -0.000468 0.004842 10.57639 8.21750 8.22353 1.724151 1.713823 -0.162620 12.97833 7.85081 12.65656 -0.000044 0.012303 0.006852 10.19935 6.00599 12.66193 0.005070 -0.002249 -0.011362 12.58620 5.61554 8.22353 -1.715325 -1.698865 -0.177255 10.57639 8.21750 5.28154 -0.362311 -0.366330 -0.255506 12.80600 7.79182 15.60822 -0.036629 -0.100373 0.024671 10.18943 5.89994 15.61556 0.012100 0.025136 0.036993 12.58620 5.61554 5.28154 0.354467 0.369206 -0.252549 10.59086 12.89215 14.20065 -0.002166 -0.024488 -0.002259 12.88228 12.53321 6.75254 2.283373 -2.277817 -0.924753 10.28031 10.52339 6.75254 -2.280390 2.286224 -0.925411 12.50591 10.15770 14.21945 -0.024377 -0.038084 0.109695 10.65588 12.90937 11.18615 -0.002515 0.001530 0.009687 12.88228 12.53321 9.69453 1.930373 -1.892434 -0.334727 10.28031 10.52339 9.69453 -1.944611 1.886370 -0.290849 12.49630 10.14227 11.18907 -0.009220 -0.006851 0.029961 10.57639 12.82928 8.22353 1.724470 1.722350 -0.165663 12.95256 12.43236 12.67626 0.004429 -0.017243 0.002463 10.17719 10.59274 12.67963 0.035246 -0.003715 -0.001050 12.58620 10.22732 8.22353 -1.747025 -1.745666 -0.162441 10.57639 12.82928 5.28154 -0.361217 -0.362664 -0.248088 12.98265 12.62476 15.63053 0.009523 -0.023725 -0.020254 10.18052 10.47880 15.65662 -0.040757 -0.148192 0.140012 12.58620 10.22732 5.28154 0.348020 0.348057 -0.252478 6.47587 8.74990 17.38424 -0.048241 0.024312 -0.287832 1.58515 4.19445 17.32720 -0.167419 0.161200 0.190976 1.68582 8.83159 17.35947 0.195092 -0.451792 0.424918 2.04560 13.42561 17.42157 -0.041638 0.071346 -0.014792 6.50142 3.74988 17.28102 -0.010647 0.053508 0.049236 7.76117 0.76557 17.25862 -0.050188 -0.002122 0.010776 12.17969 4.92821 17.37254 0.047506 -0.145524 0.187889 12.48602 9.89438 17.25622 -0.182774 -0.055616 0.009005 10.87620 13.18472 17.31307 0.000470 0.013521 0.013029 8.36083 8.73159 18.74647 -0.724261 -0.473489 0.383901 5.93131 8.88437 20.16555 0.542461 -0.029456 -0.414351 5.08128 7.27570 20.36072 -0.638194 -0.344653 -0.285343 6.95559 9.21213 21.64028 -0.082886 0.168594 0.455767 4.85911 10.31322 19.81940 -0.883140 0.060249 -0.262849 9.28182 7.80838 19.38813 0.943998 2.763695 -1.463425 4.50059 7.04603 19.47007 -0.188160 -0.214258 -0.374389 5.71449 6.42330 20.57160 0.496736 -0.325974 -0.022783 4.35006 7.31366 21.19932 0.261137 0.375294 -0.137139 7.59769 8.38214 21.89302 0.583319 -0.334297 0.097856 7.50469 10.13511 21.51586 0.532404 0.386316 0.060519 6.28059 9.34843 22.51295 -0.077923 -0.009528 -0.308958 4.11964 10.41378 20.64772 0.333557 -0.174848 -0.062203 5.36203 11.26236 19.71693 0.458625 0.485119 -0.047289 4.26970 10.15007 18.91856 -0.172694 -0.040358 -0.368002 7.83269 8.55210 17.73326 0.013045 0.100563 2.117085 0.85477 4.77893 17.62644 0.158073 -0.155314 -0.123393 2.00320 7.98601 17.75297 -0.194294 0.392503 -0.250407 2.64765 12.82470 17.89036 0.039186 -0.039707 -0.024621 6.90525 2.89708 17.54982 0.017060 -0.014873 -0.035163 8.63038 0.44089 17.57177 0.024572 -0.016232 -0.020471 12.43117 4.11677 17.85990 -0.057982 0.161983 -0.124861 13.39098 9.59754 17.49940 0.023188 -0.016876 -0.010605 11.25711 12.37465 17.70371 0.002430 -0.011080 -0.022209 8.99003 6.79869 19.30627 -0.533831 -1.529022 0.185846 10.25943 7.95206 18.86576 -0.231345 -0.389434 0.103913 9.45873 8.21752 20.38954 -0.272944 -0.449222 0.316949 ----------------------------------------------------------------------------------- total drift: -0.000386 0.052484 0.204347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2061.4628798172 eV energy without entropy= -2061.3376536297 energy(sigma->0) = -2061.42113775 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 11.060 2 2.267 6.575 2.113 10.955 3 2.270 6.543 2.123 10.937 4 2.282 6.621 2.177 11.080 5 2.269 6.587 2.130 10.987 6 2.265 6.566 2.085 10.915 7 2.207 6.433 2.141 10.781 8 2.280 6.561 2.249 11.090 9 2.280 6.555 2.235 11.070 10 2.267 6.575 2.113 10.955 11 2.269 6.541 2.123 10.933 12 2.284 6.625 2.182 11.090 13 2.269 6.587 2.129 10.985 14 2.267 6.571 2.101 10.939 15 2.207 6.433 2.141 10.781 16 2.282 6.570 2.232 11.084 17 2.278 6.549 2.222 11.049 18 2.267 6.575 2.113 10.955 19 2.269 6.538 2.121 10.927 20 2.283 6.624 2.182 11.089 21 2.269 6.587 2.129 10.985 22 2.269 6.577 2.099 10.945 23 2.207 6.433 2.141 10.781 24 2.272 6.562 2.215 11.049 25 2.274 6.539 2.195 11.008 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 2.093 10.923 31 2.207 6.433 2.141 10.781 32 2.280 6.558 2.248 11.086 33 2.273 6.535 2.198 11.006 34 2.267 6.575 2.113 10.955 35 2.268 6.535 2.122 10.926 36 2.282 6.621 2.176 11.079 37 2.269 6.586 2.128 10.984 38 2.267 6.572 2.094 10.934 39 2.207 6.433 2.141 10.782 40 2.275 6.563 2.276 11.114 41 2.278 6.548 2.225 11.051 42 2.267 6.575 2.113 10.955 43 2.271 6.547 2.124 10.941 44 2.284 6.625 2.180 11.088 45 2.269 6.587 2.130 10.987 46 2.268 6.572 2.104 10.945 47 2.207 6.433 2.141 10.781 48 2.284 6.557 2.242 11.083 49 2.278 6.549 2.223 11.050 50 2.267 6.575 2.113 10.955 51 2.270 6.541 2.124 10.934 52 2.284 6.627 2.186 11.097 53 2.269 6.587 2.129 10.985 54 2.271 6.582 2.113 10.966 55 2.207 6.433 2.141 10.781 56 2.280 6.565 2.244 11.089 57 2.273 6.541 2.194 11.009 58 2.267 6.575 2.113 10.955 59 2.269 6.540 2.116 10.925 60 2.283 6.621 2.174 11.078 61 2.269 6.587 2.130 10.986 62 2.265 6.562 2.085 10.912 63 2.207 6.433 2.141 10.781 64 2.274 6.546 2.223 11.043 65 2.273 6.535 2.199 11.007 66 2.267 6.575 2.113 10.955 67 2.268 6.536 2.119 10.923 68 2.283 6.623 2.180 11.086 69 2.269 6.587 2.128 10.984 70 2.268 6.572 2.101 10.941 71 2.207 6.433 2.141 10.781 72 2.284 6.563 2.242 11.088 73 1.265 2.860 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 4.117 80 1.265 2.853 0.003 4.121 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 2.793 0.003 4.070 86 1.276 2.828 0.004 4.108 87 1.278 2.822 0.004 4.104 88 1.274 2.793 0.003 4.070 89 1.266 2.865 0.004 4.134 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 2.843 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 2.847 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 2.807 0.004 4.090 104 1.274 2.793 0.003 4.070 105 1.266 2.861 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 4.128 113 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 1.266 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 4.126 122 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 2.808 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 2.861 0.004 4.129 138 1.267 2.849 0.003 4.119 139 1.267 2.849 0.003 4.119 140 1.268 2.834 0.003 4.106 141 1.265 2.854 0.003 4.121 142 1.267 2.844 0.003 4.114 143 1.267 2.841 0.003 4.111 144 1.265 2.854 0.003 4.122 145 1.267 2.858 0.003 4.128 146 1.268 2.843 0.003 4.113 147 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 4.095 151 1.275 2.826 0.004 4.105 152 1.274 2.793 0.003 4.070 153 1.269 2.842 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 4.114 157 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 1.280 2.808 0.004 4.092 168 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 4.117 173 1.266 2.854 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 2.859 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 2.793 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 2.866 0.004 4.134 189 1.265 2.852 0.003 4.120 190 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 2.812 0.004 4.093 199 1.277 2.823 0.004 4.105 200 1.274 2.793 0.003 4.070 201 1.264 2.857 0.004 4.125 202 1.267 2.849 0.003 4.119 203 1.267 2.849 0.003 4.119 204 1.264 2.860 0.003 4.127 205 1.265 2.854 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 2.846 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 1.284 2.761 0.004 4.049 218 1.260 2.880 0.009 4.149 219 1.258 2.881 0.009 4.147 220 1.259 2.886 0.009 4.154 221 1.258 2.886 0.008 4.152 222 1.256 2.891 0.008 4.155 223 1.260 2.878 0.009 4.146 224 1.257 2.887 0.008 4.152 225 1.256 2.890 0.009 4.155 226 1.262 2.819 0.011 4.093 227 0.730 0.883 0.160 1.773 228 0.674 1.521 0.017 2.213 229 0.677 1.528 0.018 2.222 230 0.675 1.524 0.017 2.217 231 0.673 1.458 0.037 2.169 232 0.162 0.002 0.000 0.165 233 0.163 0.002 0.000 0.166 234 0.157 0.002 0.000 0.159 235 0.165 0.002 0.000 0.168 236 0.164 0.002 0.000 0.167 237 0.158 0.002 0.000 0.160 238 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 0.109 0.004 0.000 0.114 242 0.151 0.005 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 0.147 0.006 0.000 0.153 249 0.152 0.006 0.000 0.158 250 0.174 0.003 0.000 0.177 251 0.162 0.002 0.000 0.164 252 0.167 0.002 0.000 0.169 -------------------------------------------------- tot 365.09 916.34 155.92 1437.35 total amount of memory used by VASP MPI-rank0 808344. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37237. 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): 3896.782 User time (sec): 3388.441 System time (sec): 508.341 Elapsed time (sec): 3894.328 Maximum memory used (kb): 1425764. Average memory used (kb): N/A Minor page faults: 998987 Major page faults: 0 Voluntary context switches: 46151