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 2024.06.26 23:54:41 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 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 0.99 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 Cl 06Sep2000 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 POTCAR: PAW_PBE Cl 06Sep2000 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 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 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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!!) PAW_PBE Cl 06Sep2000 : energy of atom 6 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (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 0.005 0.165 0.590- 182 1.83 87 1.84 172 1.99 73 1.99 178 2.28 83 2.28 3 3.23 24 3.35 56 3.36 72 3.37 8 3.38 2 0.170 0.332 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 0.163 0.460- 83 1.85 178 1.88 176 1.97 77 1.98 79 2.18 174 2.24 5 3.17 1 3.23 22 3.45 54 3.45 70 3.48 4 0.170 0.332 0.391- 78 1.84 95 1.84 77 2.01 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94 5 0.004 0.166 0.332- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17 6 0.173 0.331 0.507- 96 1.84 77 1.85 82 1.96 99 2.00 92 2.11 73 2.12 4 2.87 8 2.87 27 3.45 35 3.47 7 0.004 0.166 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94 8 0.173 0.332 0.623- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.32 25 3.34 1 3.38 33 3.41 9 0.008 0.494 0.588- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.19 194 2.29 11 3.19 8 3.32 56 3.37 16 3.38 64 3.40 10 0.170 0.666 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 0.498 0.459- 194 1.87 99 1.87 93 1.97 192 1.98 95 2.19 190 2.21 13 3.15 9 3.19 14 3.47 62 3.47 54 3.47 12 0.170 0.666 0.391- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94 13 0.004 0.499 0.332- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.15 14 0.173 0.663 0.507- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.07 89 2.10 16 2.87 12 2.87 35 3.46 11 3.47 43 3.47 19 3.47 15 0.004 0.499 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94 16 0.170 0.665 0.623- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 33 3.36 17 3.36 9 3.38 41 3.38 17 0.003 0.831 0.590- 214 1.84 119 1.85 204 1.96 105 2.00 210 2.26 115 2.29 19 3.22 72 3.36 16 3.36 24 3.37 64 3.37 18 0.170 0.999 0.273- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94 19 0.006 0.829 0.460- 115 1.83 210 1.89 208 1.97 109 1.99 111 2.19 206 2.25 21 3.17 17 3.22 70 3.46 62 3.46 22 3.47 14 3.47 20 0.170 0.999 0.391- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94 21 0.004 0.832 0.332- 212 1.84 113 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.17 22 0.171 0.997 0.507- 109 1.84 80 1.85 114 1.95 83 2.00 105 2.11 76 2.12 20 2.86 24 2.88 3 3.45 19 3.47 27 3.48 23 0.004 0.832 0.213- 216 1.84 117 1.84 107 2.05 202 2.05 21 2.94 24 0.170 0.998 0.623- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37 17 3.37 25 0.337 0.165 0.590- 86 1.83 135 1.85 121 1.98 76 1.98 82 2.25 131 2.28 27 3.22 8 3.34 48 3.35 24 3.37 32 3.37 26 0.504 0.332 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 0.165 0.459- 131 1.86 82 1.88 125 1.97 80 1.98 127 2.19 78 2.21 29 3.15 25 3.22 6 3.45 46 3.46 30 3.47 22 3.48 28 0.504 0.332 0.391- 126 1.84 143 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94 29 0.337 0.166 0.332- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.15 30 0.507 0.330 0.507- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.07 121 2.12 32 2.87 28 2.87 35 3.46 51 3.47 27 3.47 59 3.48 31 0.337 0.166 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94 32 0.505 0.332 0.623- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.36 25 3.37 57 3.39 33 0.341 0.502 0.591- 102 1.86 151 1.86 137 1.90 92 2.05 98 2.27 147 2.29 35 3.23 16 3.36 32 3.36 40 3.39 8 3.41 34 0.504 0.666 0.273- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94 35 0.341 0.497 0.460- 147 1.84 98 1.89 141 1.96 96 1.99 143 2.19 94 2.26 37 3.18 33 3.23 38 3.45 14 3.46 30 3.46 6 3.47 36 0.504 0.666 0.391- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97 37 0.337 0.499 0.332- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18 38 0.505 0.662 0.511- 141 1.88 160 1.90 146 1.95 163 2.01 137 2.09 156 2.12 36 2.97 40 3.01 35 3.45 39 0.337 0.499 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94 40 0.506 0.667 0.633- 217 1.82 156 1.88 137 1.92 167 1.95 150 1.96 38 3.01 65 3.38 33 3.39 41 0.333 0.835 0.587- 167 1.76 118 1.89 108 2.00 153 2.01 114 2.20 163 2.25 43 3.16 24 3.32 16 3.38 48 3.39 42 0.504 0.999 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94 43 0.340 0.829 0.459- 163 1.84 114 1.89 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16 14 3.47 46 3.47 44 0.504 0.999 0.391- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.86 42 2.94 45 0.337 0.832 0.332- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15 46 0.504 0.999 0.507- 157 1.85 128 1.85 131 1.97 162 2.00 153 2.09 124 2.11 44 2.86 48 2.87 27 3.46 51 3.46 43 3.47 47 0.337 0.832 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94 48 0.503 0.999 0.623- 153 1.78 124 1.79 135 1.89 166 1.90 46 2.87 65 3.31 25 3.35 49 3.37 41 3.39 49 0.671 0.165 0.590- 134 1.84 183 1.84 169 1.98 124 1.99 130 2.27 179 2.27 51 3.21 72 3.36 56 3.36 32 3.36 48 3.37 50 0.837 0.332 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94 51 0.673 0.163 0.460- 179 1.84 130 1.88 173 1.97 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21 46 3.46 54 3.46 70 3.46 30 3.47 52 0.837 0.332 0.391- 191 1.84 174 1.84 173 2.01 192 2.01 177 2.05 196 2.05 54 2.86 50 2.94 53 0.670 0.166 0.332- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17 54 0.840 0.329 0.507- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.10 169 2.11 52 2.86 56 2.88 3 3.45 51 3.46 11 3.47 55 0.670 0.166 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94 56 0.838 0.331 0.623- 188 1.80 169 1.80 199 1.86 182 1.91 54 2.88 57 3.33 1 3.36 49 3.36 9 3.37 57 0.675 0.496 0.587- 150 1.76 199 1.89 185 1.98 140 2.02 195 2.22 146 2.25 59 3.17 56 3.33 64 3.39 32 3.39 58 0.837 0.666 0.273- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94 59 0.673 0.498 0.459- 195 1.85 146 1.88 189 1.97 144 1.98 191 2.18 142 2.23 61 3.15 57 3.17 30 3.48 62 3.48 60 0.837 0.666 0.391- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.91 58 2.94 61 0.670 0.499 0.332- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.15 62 0.839 0.664 0.509- 189 1.86 208 1.87 194 1.96 211 2.00 185 2.09 204 2.12 60 2.91 64 2.93 19 3.46 67 3.46 11 3.47 59 3.48 63 0.670 0.499 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94 64 0.841 0.661 0.627- 185 1.81 204 1.82 198 1.87 215 1.99 62 2.93 17 3.37 57 3.39 9 3.40 65 0.663 0.834 0.587- 166 1.84 156 1.90 215 1.93 201 2.04 162 2.12 211 2.26 67 3.16 48 3.31 40 3.38 72 3.43 66 0.837 0.999 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 0.827 0.459- 211 1.84 162 1.92 160 1.95 205 2.00 207 2.16 158 2.24 69 3.15 65 3.16 62 3.46 68 0.837 0.999 0.391- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94 69 0.670 0.832 0.332- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.15 70 0.839 0.995 0.507- 205 1.84 176 1.86 210 1.95 179 2.02 201 2.09 172 2.13 68 2.87 72 2.87 19 3.46 51 3.46 3 3.48 71 0.670 0.832 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94 72 0.837 0.998 0.623- 201 1.78 172 1.79 214 1.90 183 1.90 70 2.87 17 3.36 49 3.36 1 3.37 65 3.43 73 0.105 0.264 0.574- 8 1.79 1 1.99 6 2.12 74 0.264 0.238 0.273- 2 1.84 31 2.05 29 2.05 75 0.076 0.093 0.273- 18 1.84 7 2.05 5 2.05 76 0.238 0.066 0.574- 24 1.80 25 1.98 22 2.12 77 0.105 0.266 0.454- 6 1.85 3 1.98 4 2.01 78 0.264 0.238 0.391- 4 1.84 29 2.05 27 2.21 79 0.076 0.093 0.391- 20 1.84 5 2.05 3 2.18 80 0.236 0.065 0.454- 22 1.85 27 1.98 20 2.01 81 0.098 0.260 0.332- 5 1.84 4 2.05 2 2.05 82 0.272 0.231 0.515- 27 1.88 6 1.96 25 2.25 83 0.070 0.099 0.514- 3 1.85 22 2.00 1 2.28 84 0.243 0.072 0.332- 29 1.84 20 2.05 18 2.05 85 0.098 0.260 0.213- 7 1.84 2 2.05 86 0.267 0.235 0.639- 25 1.83 8 1.90 87 0.075 0.094 0.639- 1 1.84 24 1.91 88 0.243 0.072 0.213- 31 1.84 18 2.05 89 0.105 0.597 0.574- 16 1.79 9 1.99 14 2.10 90 0.264 0.572 0.273- 10 1.84 39 2.05 37 2.05 91 0.076 0.426 0.273- 2 1.84 15 2.05 13 2.05 92 0.239 0.399 0.574- 8 1.78 33 2.05 6 2.11 93 0.105 0.599 0.454- 14 1.86 11 1.97 12 2.01 94 0.264 0.572 0.391- 12 1.84 37 2.05 35 2.26 95 0.076 0.426 0.391- 4 1.84 13 2.05 11 2.19 96 0.237 0.398 0.454- 6 1.84 35 1.99 4 2.02 97 0.098 0.593 0.332- 13 1.84 12 2.05 10 2.05 98 0.273 0.564 0.515- 35 1.89 14 1.94 33 2.27 99 0.070 0.433 0.514- 11 1.87 6 2.00 9 2.19 100 0.243 0.405 0.332- 37 1.84 4 2.05 2 2.05 101 0.098 0.593 0.213- 15 1.84 10 2.05 102 0.265 0.571 0.639- 33 1.86 16 1.89 103 0.077 0.425 0.639- 9 1.85 8 1.89 104 0.243 0.405 0.213- 39 1.84 2 2.05 105 0.103 0.931 0.574- 24 1.79 17 2.00 22 2.11 106 0.264 0.905 0.273- 18 1.84 47 2.05 45 2.05 107 0.076 0.760 0.273- 10 1.84 23 2.05 21 2.05 108 0.234 0.733 0.573- 16 1.79 41 2.00 14 2.07 109 0.104 0.933 0.454- 22 1.84 19 1.99 20 2.01 110 0.264 0.905 0.391- 20 1.84 45 2.05 43 2.23 111 0.076 0.760 0.391- 12 1.84 21 2.05 19 2.19 112 0.237 0.731 0.454- 14 1.85 43 1.97 12 2.01 113 0.098 0.926 0.332- 21 1.84 20 2.05 18 2.05 114 0.271 0.898 0.513- 43 1.89 22 1.95 41 2.20 115 0.070 0.765 0.514- 19 1.83 14 2.02 17 2.29 116 0.243 0.738 0.332- 45 1.84 12 2.05 10 2.05 117 0.098 0.926 0.213- 23 1.84 18 2.05 118 0.264 0.905 0.639- 24 1.86 41 1.89 119 0.075 0.760 0.639- 17 1.85 16 1.90 120 0.243 0.738 0.213- 47 1.84 10 2.05 121 0.437 0.264 0.574- 32 1.79 25 1.98 30 2.12 122 0.598 0.238 0.273- 26 1.84 55 2.05 53 2.05 123 0.410 0.093 0.273- 42 1.84 31 2.05 29 2.05 124 0.571 0.066 0.574- 48 1.79 49 1.99 46 2.11 125 0.438 0.266 0.454- 30 1.86 27 1.97 28 2.01 126 0.598 0.238 0.391- 28 1.84 53 2.05 51 2.25 127 0.410 0.093 0.391- 44 1.84 29 2.05 27 2.19 128 0.570 0.064 0.454- 46 1.85 51 1.98 44 2.01 129 0.431 0.260 0.332- 29 1.84 28 2.05 26 2.05 130 0.605 0.230 0.514- 51 1.88 30 1.95 49 2.27 131 0.404 0.100 0.514- 27 1.86 46 1.97 25 2.28 132 0.576 0.072 0.332- 53 1.84 44 2.05 42 2.05 133 0.431 0.260 0.213- 31 1.84 26 2.05 134 0.600 0.236 0.638- 49 1.84 32 1.91 135 0.408 0.094 0.639- 25 1.85 48 1.89 136 0.576 0.072 0.213- 55 1.84 42 2.05 137 0.437 0.598 0.578- 33 1.90 40 1.92 38 2.09 138 0.598 0.572 0.273- 34 1.84 63 2.05 61 2.05 139 0.410 0.426 0.273- 26 1.84 39 2.05 37 2.05 140 0.572 0.395 0.573- 32 1.78 57 2.02 30 2.07 141 0.439 0.600 0.455- 38 1.88 35 1.96 36 2.03 142 0.598 0.572 0.391- 36 1.84 61 2.05 59 2.23 143 0.410 0.426 0.391- 28 1.84 37 2.05 35 2.19 144 0.570 0.398 0.454- 30 1.85 59 1.98 28 2.01 145 0.431 0.593 0.332- 37 1.84 36 2.05 34 2.05 146 0.606 0.564 0.514- 59 1.88 38 1.95 57 2.25 147 0.404 0.432 0.515- 35 1.84 30 2.01 33 2.29 148 0.576 0.405 0.332- 61 1.84 28 2.05 26 2.05 149 0.431 0.593 0.213- 39 1.84 34 2.05 150 0.602 0.564 0.632- 57 1.76 40 1.96 151 0.409 0.426 0.639- 33 1.86 32 1.89 152 0.576 0.405 0.213- 63 1.84 26 2.05 153 0.436 0.934 0.573- 48 1.78 41 2.01 46 2.09 154 0.598 0.905 0.273- 42 1.84 71 2.05 69 2.05 155 0.410 0.760 0.273- 34 1.84 47 2.05 45 2.05 156 0.571 0.733 0.577- 40 1.88 65 1.90 38 2.12 157 0.438 0.933 0.454- 46 1.85 43 1.98 44 2.01 158 0.598 0.905 0.391- 44 1.84 69 2.05 67 2.24 159 0.410 0.760 0.391- 36 1.84 45 2.05 43 2.17 160 0.570 0.731 0.455- 38 1.90 67 1.95 36 2.04 161 0.431 0.926 0.332- 45 1.84 44 2.05 42 2.05 162 0.605 0.897 0.515- 67 1.92 46 2.00 65 2.12 163 0.403 0.766 0.514- 43 1.84 38 2.01 41 2.25 164 0.576 0.738 0.332- 69 1.84 36 2.05 34 2.05 165 0.431 0.926 0.213- 47 1.84 42 2.05 166 0.599 0.905 0.638- 65 1.84 48 1.90 167 0.402 0.763 0.631- 41 1.76 40 1.95 168 0.576 0.738 0.213- 71 1.84 34 2.05 169 0.771 0.264 0.574- 56 1.80 49 1.98 54 2.11 170 0.931 0.238 0.273- 50 1.84 7 2.05 5 2.05 171 0.743 0.093 0.273- 66 1.84 55 2.05 53 2.05 172 0.905 0.066 0.574- 72 1.79 1 1.99 70 2.13 173 0.772 0.265 0.454- 54 1.85 51 1.97 52 2.01 174 0.931 0.238 0.391- 52 1.84 5 2.05 3 2.24 175 0.743 0.093 0.391- 68 1.84 53 2.05 51 2.18 176 0.904 0.064 0.454- 70 1.86 3 1.97 68 2.01 177 0.764 0.260 0.332- 53 1.84 52 2.05 50 2.05 178 0.939 0.230 0.514- 3 1.88 54 1.94 1 2.28 179 0.737 0.099 0.514- 51 1.84 70 2.02 49 2.27 180 0.910 0.072 0.332- 5 1.84 68 2.05 66 2.05 181 0.764 0.260 0.213- 55 1.84 50 2.05 182 0.934 0.236 0.639- 1 1.83 56 1.91 183 0.742 0.094 0.639- 49 1.84 72 1.90 184 0.910 0.072 0.213- 7 1.84 66 2.05 185 0.774 0.598 0.575- 64 1.81 57 1.98 62 2.09 186 0.931 0.572 0.273- 58 1.84 15 2.05 13 2.05 187 0.743 0.426 0.273- 50 1.84 63 2.05 61 2.05 188 0.906 0.397 0.573- 56 1.80 9 1.99 54 2.10 189 0.772 0.600 0.454- 62 1.86 59 1.97 60 2.02 190 0.931 0.572 0.391- 60 1.84 13 2.05 11 2.21 191 0.743 0.426 0.391- 52 1.84 61 2.05 59 2.18 192 0.904 0.397 0.454- 54 1.85 11 1.98 52 2.01 193 0.764 0.593 0.332- 61 1.84 60 2.05 58 2.05 194 0.939 0.564 0.514- 11 1.87 62 1.96 9 2.29 195 0.738 0.432 0.513- 59 1.85 54 2.01 57 2.22 196 0.910 0.405 0.332- 13 1.84 52 2.05 50 2.05 197 0.764 0.593 0.213- 63 1.84 58 2.05 198 0.937 0.567 0.635- 9 1.83 64 1.87 199 0.745 0.424 0.639- 56 1.86 57 1.89 200 0.910 0.405 0.213- 15 1.84 50 2.05 201 0.771 0.932 0.574- 72 1.78 65 2.04 70 2.09 202 0.931 0.905 0.273- 66 1.84 23 2.05 21 2.05 203 0.743 0.760 0.273- 58 1.84 71 2.05 69 2.05 204 0.905 0.732 0.576- 64 1.82 17 1.96 62 2.12 205 0.771 0.932 0.454- 70 1.84 67 2.00 68 2.02 206 0.931 0.905 0.391- 68 1.84 21 2.05 19 2.25 207 0.743 0.760 0.391- 60 1.84 69 2.05 67 2.16 208 0.903 0.731 0.454- 62 1.87 19 1.97 60 2.02 209 0.764 0.926 0.332- 69 1.84 68 2.05 66 2.05 210 0.938 0.897 0.515- 19 1.89 70 1.95 17 2.26 211 0.736 0.766 0.514- 67 1.84 62 2.00 65 2.26 212 0.910 0.738 0.332- 21 1.84 60 2.05 58 2.05 213 0.764 0.926 0.213- 71 1.84 66 2.05 214 0.933 0.904 0.639- 17 1.84 72 1.90 215 0.742 0.764 0.637- 65 1.93 64 1.99 216 0.910 0.738 0.213- 23 1.84 58 2.05 217 0.514 0.676 0.706- 40 1.82 218 0.465 0.667 0.808- 220 1.70 221 1.78 219 1.83 219 0.401 0.553 0.796- 224 1.01 222 1.01 223 1.06 218 1.83 220 0.511 0.673 0.871- 227 0.99 225 1.04 226 1.08 218 1.70 221 0.400 0.776 0.796- 228 1.02 230 1.03 229 1.09 218 1.78 222 0.377 0.549 0.757- 219 1.01 223 0.442 0.489 0.802- 219 1.06 224 0.343 0.551 0.821- 219 1.01 225 0.553 0.613 0.877- 220 1.04 226 0.549 0.740 0.878- 220 1.08 227 0.459 0.672 0.898- 220 0.99 228 0.337 0.777 0.819- 221 1.02 229 0.439 0.842 0.807- 221 1.09 230 0.380 0.778 0.756- 221 1.03 231 0.635 0.701 0.700- 232 0.717 0.648 0.777- 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) 0.004556330 0.165023870 0.590440010 0.170423150 0.332219460 0.272665320 0.005817700 0.163121170 0.459891670 0.170423150 0.332219460 0.391447410 0.003756480 0.165552790 0.332056370 0.173010310 0.331179320 0.507191750 0.003756480 0.165552790 0.213274280 0.172832580 0.331950190 0.622952820 0.008034190 0.494331900 0.587976890 0.170423150 0.665552790 0.272665320 0.005000660 0.498049880 0.459338720 0.170423150 0.665552790 0.391447410 0.003756480 0.498886130 0.332056370 0.173289620 0.662602440 0.507277890 0.003756480 0.498886130 0.213274280 0.170438820 0.665235400 0.623042500 0.002933330 0.831314770 0.590194730 0.170423150 0.998886130 0.272665320 0.005558860 0.829019410 0.460172420 0.170423150 0.998886130 0.391447410 0.003756480 0.832219460 0.332056370 0.171425980 0.997064490 0.507009060 0.003756480 0.832219460 0.213274280 0.170319330 0.998318200 0.623094060 0.337037100 0.165259580 0.589541660 0.503756480 0.332219460 0.272665320 0.337889690 0.164947420 0.459372280 0.503756480 0.332219460 0.391447410 0.337089810 0.165552790 0.332056370 0.506633230 0.329654940 0.507226690 0.337089810 0.165552790 0.213274280 0.504633200 0.332044010 0.622993800 0.341002920 0.502146320 0.590623430 0.503756480 0.665552790 0.272665320 0.341033160 0.497269490 0.460302110 0.503756480 0.665552790 0.391447410 0.337089810 0.498886130 0.332056370 0.504959600 0.662058410 0.511275090 0.337089810 0.498886130 0.213274280 0.505591610 0.667407060 0.632813200 0.333444570 0.834870830 0.586747180 0.503756480 0.998886130 0.272665320 0.339600630 0.829420570 0.459266310 0.503756480 0.998886130 0.391447410 0.337089810 0.832219460 0.332056370 0.503881940 0.998990200 0.507105530 0.337089810 0.832219460 0.213274280 0.502583200 0.999451560 0.623076930 0.670989160 0.165117240 0.589705700 0.837089810 0.332219460 0.272665320 0.673299600 0.162782570 0.459947320 0.837089810 0.332219460 0.391447410 0.670423150 0.165552790 0.332056370 0.840158590 0.329251510 0.507060960 0.670423150 0.165552790 0.213274280 0.837881880 0.331385430 0.623180310 0.674919330 0.496133190 0.587303840 0.837089810 0.665552790 0.272665320 0.672695240 0.497583210 0.459426160 0.837089810 0.665552790 0.391447410 0.670423150 0.498886130 0.332056370 0.839000880 0.663752720 0.508896310 0.670423150 0.498886130 0.213274280 0.841390780 0.661062850 0.626996770 0.663123740 0.834428150 0.586535810 0.837089810 0.998886130 0.272665320 0.671539970 0.827335770 0.459287630 0.837089810 0.998886130 0.391447410 0.670423150 0.832219460 0.332056370 0.838935370 0.995132340 0.507191980 0.670423150 0.832219460 0.213274280 0.836949170 0.998194470 0.622952080 0.104684420 0.264379770 0.574282830 0.264456480 0.238186130 0.272665320 0.076389810 0.092919460 0.272665320 0.237930840 0.065595030 0.573821810 0.105237240 0.265786180 0.453973470 0.264456480 0.238186130 0.391447410 0.076389810 0.092919460 0.391447410 0.236394550 0.064954040 0.453680510 0.097789810 0.259586130 0.332056370 0.272282020 0.230800030 0.514566230 0.070294600 0.099039430 0.514451240 0.243056480 0.071519460 0.332056370 0.097789810 0.259586130 0.213274280 0.266860960 0.235452790 0.638665830 0.075421490 0.094227130 0.639125680 0.243056480 0.071519460 0.213274280 0.105109010 0.596868110 0.573654760 0.264456480 0.571519460 0.272665320 0.076389810 0.426252790 0.272665320 0.238826700 0.398827840 0.573900800 0.104879200 0.598717300 0.453540630 0.264456480 0.571519460 0.391447410 0.076389810 0.426252790 0.391447410 0.237224780 0.397928410 0.453759890 0.097789810 0.592919460 0.332056370 0.272631290 0.564227900 0.514634170 0.070441860 0.432518290 0.514299260 0.243056480 0.404852790 0.332056370 0.097789810 0.592919460 0.213274280 0.265142760 0.570674710 0.639126380 0.077083470 0.425241240 0.638722380 0.243056480 0.404852790 0.213274280 0.103493460 0.931337210 0.573693580 0.264456480 0.904852790 0.272665320 0.076389810 0.759586130 0.272665320 0.234379010 0.732845140 0.572897000 0.104296880 0.932613920 0.453662320 0.264456480 0.904852790 0.391447410 0.076389810 0.759586130 0.391447410 0.236823040 0.730969090 0.453650490 0.097789810 0.926252790 0.332056370 0.271317910 0.897812800 0.513153820 0.069513440 0.764724860 0.514156500 0.243056480 0.738186130 0.332056370 0.097789810 0.926252790 0.213274280 0.263566670 0.905323770 0.638963810 0.075472050 0.760259500 0.638647920 0.243056480 0.738186130 0.213274280 0.437056870 0.264051900 0.574201840 0.597789810 0.238186130 0.272665320 0.409723150 0.092919460 0.272665320 0.570722870 0.066083040 0.574107770 0.437837710 0.265708920 0.453593910 0.597789810 0.238186130 0.391447410 0.409723150 0.092919460 0.391447410 0.570441320 0.064173690 0.453669300 0.431123150 0.259586130 0.332056370 0.605280220 0.229852050 0.514139280 0.403579810 0.099669950 0.513951580 0.576389810 0.071519460 0.332056370 0.431123150 0.259586130 0.213274280 0.599504510 0.235665900 0.638475690 0.408281680 0.094221870 0.638777180 0.576389810 0.071519460 0.213274280 0.436908080 0.597654170 0.577599870 0.597789810 0.571519460 0.272665320 0.409723150 0.426252790 0.272665320 0.572330030 0.395304680 0.572937090 0.438910920 0.599533260 0.455151350 0.597789810 0.571519460 0.391447410 0.409723150 0.426252790 0.391447410 0.570329940 0.397685990 0.453756010 0.431123150 0.592919460 0.332056370 0.605906490 0.563793450 0.514453900 0.404457340 0.432405910 0.514581130 0.576389810 0.404852790 0.332056370 0.431123150 0.592919460 0.213274280 0.602295590 0.563951030 0.631608660 0.409373840 0.425602460 0.638942790 0.576389810 0.404852790 0.213274280 0.435968980 0.934385550 0.573204780 0.597789810 0.904852790 0.272665320 0.409723150 0.759586130 0.272665320 0.571398560 0.733076640 0.577404370 0.438402740 0.932558370 0.453803460 0.597789810 0.904852790 0.391447410 0.409723150 0.759586130 0.391447410 0.569520280 0.730516070 0.455407380 0.431123150 0.926252790 0.332056370 0.605296250 0.896932150 0.515139740 0.403094020 0.766007670 0.514180260 0.576389810 0.738186130 0.332056370 0.431123150 0.926252790 0.213274280 0.598662080 0.905124970 0.637977620 0.402447090 0.763353950 0.631388840 0.576389810 0.738186130 0.213274280 0.770779710 0.263886940 0.573804130 0.931123150 0.238186130 0.272665320 0.743056480 0.092919460 0.272665320 0.904922020 0.065630280 0.574348610 0.771989250 0.265195520 0.453629140 0.931123150 0.238186130 0.391447410 0.743056480 0.092919460 0.391447410 0.903657320 0.064110520 0.453908460 0.764456480 0.259586130 0.332056370 0.938938670 0.230394200 0.514325020 0.736863690 0.098679370 0.514484420 0.909723150 0.071519460 0.332056370 0.764456480 0.259586130 0.213274280 0.933553100 0.235549510 0.639030090 0.741990890 0.093649180 0.638501420 0.909723150 0.071519460 0.213274280 0.773808860 0.597608360 0.575307660 0.931123150 0.571519460 0.272665320 0.743056480 0.426252790 0.272665320 0.905658050 0.397078510 0.573392230 0.771784570 0.599743810 0.454400280 0.931123150 0.571519460 0.391447410 0.743056480 0.426252790 0.391447410 0.904060690 0.397444280 0.453609270 0.764456480 0.592919460 0.332056370 0.938942560 0.564199850 0.513748740 0.737950790 0.431946310 0.513242620 0.909723150 0.404852790 0.332056370 0.764456480 0.592919460 0.213274280 0.937231760 0.566577600 0.635359620 0.745041420 0.423912540 0.639008380 0.909723150 0.404852790 0.213274280 0.770708680 0.932191340 0.573562980 0.931123150 0.904852790 0.272665320 0.743056480 0.759586130 0.272665320 0.904565800 0.732288150 0.576227880 0.771153850 0.931977030 0.453775470 0.931123150 0.904852790 0.391447410 0.743056480 0.759586130 0.391447410 0.902939840 0.731098500 0.454273070 0.764456480 0.926252790 0.332056370 0.938414660 0.896705570 0.514848510 0.736360580 0.765568410 0.514469100 0.909723150 0.738186130 0.332056370 0.764456480 0.926252790 0.213274280 0.933377590 0.904329190 0.638695140 0.742064580 0.763619800 0.637464420 0.909723150 0.738186130 0.213274280 0.513845870 0.675532500 0.705996480 0.464737490 0.667050810 0.807565130 0.400633410 0.553408310 0.795967450 0.510944180 0.673448270 0.870996930 0.399553380 0.776177260 0.796202140 0.376986290 0.548557010 0.757497310 0.441700820 0.489488320 0.802472100 0.342830660 0.551171490 0.820644630 0.553383290 0.612501700 0.876618050 0.549396640 0.739895140 0.877988520 0.458731750 0.672490650 0.898102060 0.337484320 0.776535400 0.818776350 0.439356990 0.841787520 0.806678090 0.380478220 0.778081110 0.756020630 0.635349510 0.700954450 0.700151560 0.716746860 0.647853650 0.777194460 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 ---------------------------------------------------------------------------------------- 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= 1062 number of dos NEDOS = 301 number of ions NIONS = 232 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 = 72 145 1 3 10 1 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 -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 35.45 Ionic Valenz ZVAL = 12.00 6.00 4.00 4.00 1.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 1767.0000 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 = 0.24E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 20.44 137.90 Fermi-wavevector in a.u.,A,eV,Ry = 1.178140 2.226363 18.885087 1.388015 Thomas-Fermi vector in A = 2.314475 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 178 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) 0.00455633 0.16502387 0.59044001 0.17042315 0.33221946 0.27266532 0.00581770 0.16312117 0.45989167 0.17042315 0.33221946 0.39144741 0.00375648 0.16555279 0.33205637 0.17301031 0.33117932 0.50719175 0.00375648 0.16555279 0.21327428 0.17283258 0.33195019 0.62295282 0.00803419 0.49433190 0.58797689 0.17042315 0.66555279 0.27266532 0.00500066 0.49804988 0.45933872 0.17042315 0.66555279 0.39144741 0.00375648 0.49888613 0.33205637 0.17328962 0.66260244 0.50727789 0.00375648 0.49888613 0.21327428 0.17043882 0.66523540 0.62304250 0.00293333 0.83131477 0.59019473 0.17042315 0.99888613 0.27266532 0.00555886 0.82901941 0.46017242 0.17042315 0.99888613 0.39144741 0.00375648 0.83221946 0.33205637 0.17142598 0.99706449 0.50700906 0.00375648 0.83221946 0.21327428 0.17031933 0.99831820 0.62309406 0.33703710 0.16525958 0.58954166 0.50375648 0.33221946 0.27266532 0.33788969 0.16494742 0.45937228 0.50375648 0.33221946 0.39144741 0.33708981 0.16555279 0.33205637 0.50663323 0.32965494 0.50722669 0.33708981 0.16555279 0.21327428 0.50463320 0.33204401 0.62299380 0.34100292 0.50214632 0.59062343 0.50375648 0.66555279 0.27266532 0.34103316 0.49726949 0.46030211 0.50375648 0.66555279 0.39144741 0.33708981 0.49888613 0.33205637 0.50495960 0.66205841 0.51127509 0.33708981 0.49888613 0.21327428 0.50559161 0.66740706 0.63281320 0.33344457 0.83487083 0.58674718 0.50375648 0.99888613 0.27266532 0.33960063 0.82942057 0.45926631 0.50375648 0.99888613 0.39144741 0.33708981 0.83221946 0.33205637 0.50388194 0.99899020 0.50710553 0.33708981 0.83221946 0.21327428 0.50258320 0.99945156 0.62307693 0.67098916 0.16511724 0.58970570 0.83708981 0.33221946 0.27266532 0.67329960 0.16278257 0.45994732 0.83708981 0.33221946 0.39144741 0.67042315 0.16555279 0.33205637 0.84015859 0.32925151 0.50706096 0.67042315 0.16555279 0.21327428 0.83788188 0.33138543 0.62318031 0.67491933 0.49613319 0.58730384 0.83708981 0.66555279 0.27266532 0.67269524 0.49758321 0.45942616 0.83708981 0.66555279 0.39144741 0.67042315 0.49888613 0.33205637 0.83900088 0.66375272 0.50889631 0.67042315 0.49888613 0.21327428 0.84139078 0.66106285 0.62699677 0.66312374 0.83442815 0.58653581 0.83708981 0.99888613 0.27266532 0.67153997 0.82733577 0.45928763 0.83708981 0.99888613 0.39144741 0.67042315 0.83221946 0.33205637 0.83893537 0.99513234 0.50719198 0.67042315 0.83221946 0.21327428 0.83694917 0.99819447 0.62295208 0.10468442 0.26437977 0.57428283 0.26445648 0.23818613 0.27266532 0.07638981 0.09291946 0.27266532 0.23793084 0.06559503 0.57382181 0.10523724 0.26578618 0.45397347 0.26445648 0.23818613 0.39144741 0.07638981 0.09291946 0.39144741 0.23639455 0.06495404 0.45368051 0.09778981 0.25958613 0.33205637 0.27228202 0.23080003 0.51456623 0.07029460 0.09903943 0.51445124 0.24305648 0.07151946 0.33205637 0.09778981 0.25958613 0.21327428 0.26686096 0.23545279 0.63866583 0.07542149 0.09422713 0.63912568 0.24305648 0.07151946 0.21327428 0.10510901 0.59686811 0.57365476 0.26445648 0.57151946 0.27266532 0.07638981 0.42625279 0.27266532 0.23882670 0.39882784 0.57390080 0.10487920 0.59871730 0.45354063 0.26445648 0.57151946 0.39144741 0.07638981 0.42625279 0.39144741 0.23722478 0.39792841 0.45375989 0.09778981 0.59291946 0.33205637 0.27263129 0.56422790 0.51463417 0.07044186 0.43251829 0.51429926 0.24305648 0.40485279 0.33205637 0.09778981 0.59291946 0.21327428 0.26514276 0.57067471 0.63912638 0.07708347 0.42524124 0.63872238 0.24305648 0.40485279 0.21327428 0.10349346 0.93133721 0.57369358 0.26445648 0.90485279 0.27266532 0.07638981 0.75958613 0.27266532 0.23437901 0.73284514 0.57289700 0.10429688 0.93261392 0.45366232 0.26445648 0.90485279 0.39144741 0.07638981 0.75958613 0.39144741 0.23682304 0.73096909 0.45365049 0.09778981 0.92625279 0.33205637 0.27131791 0.89781280 0.51315382 0.06951344 0.76472486 0.51415650 0.24305648 0.73818613 0.33205637 0.09778981 0.92625279 0.21327428 0.26356667 0.90532377 0.63896381 0.07547205 0.76025950 0.63864792 0.24305648 0.73818613 0.21327428 0.43705687 0.26405190 0.57420184 0.59778981 0.23818613 0.27266532 0.40972315 0.09291946 0.27266532 0.57072287 0.06608304 0.57410777 0.43783771 0.26570892 0.45359391 0.59778981 0.23818613 0.39144741 0.40972315 0.09291946 0.39144741 0.57044132 0.06417369 0.45366930 0.43112315 0.25958613 0.33205637 0.60528022 0.22985205 0.51413928 0.40357981 0.09966995 0.51395158 0.57638981 0.07151946 0.33205637 0.43112315 0.25958613 0.21327428 0.59950451 0.23566590 0.63847569 0.40828168 0.09422187 0.63877718 0.57638981 0.07151946 0.21327428 0.43690808 0.59765417 0.57759987 0.59778981 0.57151946 0.27266532 0.40972315 0.42625279 0.27266532 0.57233003 0.39530468 0.57293709 0.43891092 0.59953326 0.45515135 0.59778981 0.57151946 0.39144741 0.40972315 0.42625279 0.39144741 0.57032994 0.39768599 0.45375601 0.43112315 0.59291946 0.33205637 0.60590649 0.56379345 0.51445390 0.40445734 0.43240591 0.51458113 0.57638981 0.40485279 0.33205637 0.43112315 0.59291946 0.21327428 0.60229559 0.56395103 0.63160866 0.40937384 0.42560246 0.63894279 0.57638981 0.40485279 0.21327428 0.43596898 0.93438555 0.57320478 0.59778981 0.90485279 0.27266532 0.40972315 0.75958613 0.27266532 0.57139856 0.73307664 0.57740437 0.43840274 0.93255837 0.45380346 0.59778981 0.90485279 0.39144741 0.40972315 0.75958613 0.39144741 0.56952028 0.73051607 0.45540738 0.43112315 0.92625279 0.33205637 0.60529625 0.89693215 0.51513974 0.40309402 0.76600767 0.51418026 0.57638981 0.73818613 0.33205637 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0.43194631 0.51324262 0.90972315 0.40485279 0.33205637 0.76445648 0.59291946 0.21327428 0.93723176 0.56657760 0.63535962 0.74504142 0.42391254 0.63900838 0.90972315 0.40485279 0.21327428 0.77070868 0.93219134 0.57356298 0.93112315 0.90485279 0.27266532 0.74305648 0.75958613 0.27266532 0.90456580 0.73228815 0.57622788 0.77115385 0.93197703 0.45377547 0.93112315 0.90485279 0.39144741 0.74305648 0.75958613 0.39144741 0.90293984 0.73109850 0.45427307 0.76445648 0.92625279 0.33205637 0.93841466 0.89670557 0.51484851 0.73636058 0.76556841 0.51446910 0.90972315 0.73818613 0.33205637 0.76445648 0.92625279 0.21327428 0.93337759 0.90432919 0.63869514 0.74206458 0.76361980 0.63746442 0.90972315 0.73818613 0.21327428 0.51384587 0.67553250 0.70599648 0.46473749 0.66705081 0.80756513 0.40063341 0.55340831 0.79596745 0.51094418 0.67344827 0.87099693 0.39955338 0.77617726 0.79620214 0.37698629 0.54855701 0.75749731 0.44170082 0.48948832 0.80247210 0.34283066 0.55117149 0.82064463 0.55338329 0.61250170 0.87661805 0.54939664 0.73989514 0.87798852 0.45873175 0.67249065 0.89810206 0.33748432 0.77653540 0.81877635 0.43935699 0.84178752 0.80667809 0.38047822 0.77808111 0.75602063 0.63534951 0.70095445 0.70015156 0.71674686 0.64785365 0.77719446 position of ions in cartesian coordinates (Angst): 0.06303837 2.28316135 14.62399455 2.35786222 4.59636918 6.75336374 0.08048986 2.25683685 11.39057849 2.35786222 4.59636918 9.69535379 0.05197218 2.29047914 8.22435889 2.39365646 4.58197849 12.56210498 0.05197218 2.29047914 5.28236884 2.39119751 4.59264374 15.42927053 0.11115575 6.83924991 14.56298809 2.35786222 9.20814914 6.75336374 0.06918583 6.89068943 11.37688304 2.35786222 9.20814914 9.69535379 0.05197218 6.90225923 8.22435889 2.39752081 9.16733004 12.56423849 0.05197218 6.90225923 5.28236884 2.35807902 9.20375794 15.43149172 0.04058362 11.50152249 14.61791946 2.35786222 13.81992923 6.75336374 0.07690872 11.46976540 11.39753209 2.35786222 13.81992923 9.69535379 0.05197218 11.51403918 8.22435889 2.37173672 13.79472622 12.55758012 0.05197218 11.51403918 5.28236884 2.35642584 13.81207173 15.43276875 4.66302287 2.28642248 14.60174425 6.96964218 4.59636918 6.75336374 4.67481874 2.28210364 11.37771426 6.96964218 4.59636918 9.69535379 4.66375213 2.29047914 8.22435889 7.00944299 4.56088818 12.56297037 4.66375213 2.29047914 5.28236884 6.98177190 4.59394177 15.43028552 4.71789134 6.94736507 14.62853749 6.96964218 9.20814914 6.75336374 4.71830972 6.87989247 11.40074425 6.96964218 9.20814914 9.69535379 4.66375213 6.90225923 8.22435889 6.98628775 9.15980320 12.66324098 4.66375213 6.90225923 5.28236884 6.99503183 9.23380359 15.67349203 4.61331900 11.55072179 14.53253068 6.96964218 13.81992923 6.75336374 4.69849018 11.47531559 11.37508960 6.96964218 13.81992923 9.69535379 4.66375213 11.51403918 8.22435889 6.97137796 13.82136907 12.55996948 4.66375213 11.51403918 5.28236884 6.95340945 13.82775215 15.43234448 9.28336316 2.28445316 14.60580719 11.58142213 4.59636918 6.75336374 9.31532889 2.25215220 11.39195682 11.58142213 4.59636918 9.69535379 9.27553222 2.29047914 8.22435889 11.62387975 4.55530659 12.55886557 9.27553222 2.29047914 5.28236884 11.59238069 4.58483010 15.43490499 9.33773840 6.86417137 14.54631802 11.58142213 9.20814914 6.75336374 9.30696736 6.88423289 11.37904875 11.58142213 9.20814914 9.69535379 9.27553222 6.90225923 8.22435889 11.60786244 9.18324456 12.60432345 9.27553222 6.90225923 5.28236884 11.64092751 9.14602929 15.52943092 9.17454240 11.54459716 14.52729548 11.58142213 13.81992923 6.75336374 9.29098381 11.44647167 11.37561765 11.58142213 13.81992923 9.69535379 9.27553222 11.51403918 8.22435889 11.60695608 13.76799427 12.56211067 9.27553222 11.51403918 5.28236884 11.57947633 13.81035988 15.42925220 1.44834454 3.65778401 14.22381416 3.65884532 3.29538609 6.75336374 1.05687899 1.28557232 6.75336374 3.29185407 0.90752954 14.21239564 1.45599300 3.67724217 11.24399675 3.65884532 3.29538609 9.69535379 1.05687899 1.28557232 9.69535379 3.27059897 0.89866123 11.23674072 1.35295527 3.59146237 8.22435889 3.76711432 3.19319689 12.74475580 0.97254969 1.37024419 12.74190773 3.36276904 0.98949605 8.22435889 1.35295527 3.59146237 5.28236884 3.69211211 3.25756940 15.81844973 1.04348196 1.30366438 15.82983928 3.36276904 0.98949605 5.28236884 1.45421889 8.25787324 14.20825815 3.65884532 7.90716605 6.75336374 1.05687899 5.89735228 6.75336374 3.30424860 5.51791877 14.21435206 1.45103939 8.28345741 11.23327618 3.65884532 7.90716605 9.69535379 1.05687899 5.89735228 9.69535379 3.28208549 5.50547485 11.23870681 1.35295527 8.20324232 8.22435889 3.77194659 7.80628483 12.74643854 0.97458708 5.98403760 12.73814350 3.36276904 5.60127600 8.22435889 1.35295527 8.20324232 5.28236884 3.66834023 7.89547864 15.82985661 1.06647602 5.88335714 15.81985036 3.36276904 5.60127600 5.28236884 1.43186721 12.88536696 14.20921964 3.65884532 12.51894600 6.75336374 1.05687899 10.50913237 6.75336374 3.24271329 10.13916168 14.18948998 1.44298280 12.90303067 11.23629020 3.65884532 12.51894600 9.69535379 1.05687899 10.50913237 9.69535379 3.27652728 10.11320589 11.23599719 1.35295527 12.81502228 8.22435889 3.75377553 12.42154534 12.70977329 0.96174208 10.58022844 12.73460763 3.36276904 10.21305609 8.22435889 1.35295527 12.81502228 5.28236884 3.64653449 12.52546217 15.82583009 1.04418147 10.51844867 15.81800614 3.36276904 10.21305609 5.28236884 6.04683040 3.65324781 14.22180821 8.27062527 3.29538609 6.75336374 5.66865909 1.28557232 6.75336374 7.89614495 0.91428133 14.21947828 6.05763358 3.67617325 11.23459582 8.27062527 3.29538609 9.69535379 5.66865909 1.28557232 9.69535379 7.89224961 0.88786482 11.23646308 5.96473536 3.59146237 8.22435889 8.37425764 3.18008126 12.73418112 5.58366389 1.37896765 12.72953218 7.97454899 0.98949605 8.22435889 5.96473536 3.59146237 5.28236884 8.29434873 3.26051785 15.81374035 5.64871586 1.30359161 15.82120764 7.97454899 0.98949605 5.28236884 6.04477184 8.26874864 14.30597048 8.27062527 7.90716605 6.75336374 5.66865909 5.89735228 6.75336374 7.91838056 5.46917465 14.19048293 6.07248181 8.29474649 11.27317043 8.27062527 7.90716605 9.69535379 5.66865909 5.89735228 9.69535379 7.89070863 5.50212088 11.23861071 5.96473536 8.20324232 8.22435889 8.38292230 7.80027407 12.74197362 5.59580481 5.98248278 12.74512484 7.97454899 5.60127600 8.22435889 5.96473536 8.20324232 5.28236884 8.33296427 7.80245424 15.64365803 5.66382626 5.88835474 15.82530947 7.97454899 5.60127600 5.28236884 6.03177907 12.92754178 14.19711306 8.27062527 12.51894600 6.75336374 5.66865909 10.50913237 6.75336374 7.90549335 10.14236456 14.30112834 6.06545096 12.90226212 11.23978595 8.27062527 12.51894600 9.69535379 5.66865909 10.50913237 9.69535379 7.87950671 10.10693820 11.27951177 5.96473536 12.81502228 8.22435889 8.37447942 12.40936125 12.75896047 5.57694282 10.59797656 12.73519611 7.97454899 10.21305609 8.22435889 5.96473536 12.81502228 5.28236884 8.28269342 12.52271170 15.80140417 5.56799232 10.56126144 15.63821353 7.97454899 10.21305609 5.28236884 10.66399935 3.65096554 14.21195774 12.88240536 3.29538609 6.75336374 10.28043904 1.28557232 6.75336374 12.51990382 0.90801724 14.22544340 10.68073375 3.66907019 11.23546839 12.88240536 3.29538609 9.69535379 10.28043904 1.28557232 9.69535379 12.50240627 0.88699084 11.24238658 10.57651532 3.59146237 8.22435889 12.99053574 3.18758209 12.73878152 10.19475968 1.36526263 12.74272954 12.58632909 0.98949605 8.22435889 10.57651532 3.59146237 5.28236884 12.91602455 3.25890756 15.82747171 10.26569624 1.29566825 15.81437763 12.58632909 0.98949605 5.28236884 10.70590867 8.26811485 14.24919711 12.88240536 7.90716605 6.75336374 10.28043904 5.89735228 6.75336374 12.53008705 5.49371619 14.20175582 10.67790193 8.29765952 11.25456796 12.88240536 7.90716605 9.69535379 10.28043904 5.89735228 9.69535379 12.50798703 5.49877674 11.23497625 10.57651532 8.20324232 8.22435889 12.99058956 7.80589675 12.72450824 10.20980008 5.97612406 12.71197268 12.58632909 5.60127600 8.22435889 10.57651532 8.20324232 5.28236884 12.96692006 7.83879373 15.73656165 10.30790136 5.86497412 15.82693400 12.58632909 5.60127600 5.28236884 10.66301663 12.89718413 14.20598495 12.88240536 12.51894600 6.75336374 10.28043904 10.50913237 6.75336374 12.51497540 10.13145553 14.27198908 10.66917571 12.89421908 11.23909269 12.88240536 12.51894600 9.69535379 10.28043904 10.50913237 9.69535379 12.49247969 10.11499632 11.25141723 10.57651532 12.81502228 8.22435889 12.98328588 12.40622644 12.75174730 10.18779899 10.59189925 12.74235009 12.58632909 10.21305609 8.22435889 10.57651532 12.81502228 5.28236884 12.91359631 12.51170182 15.81917568 10.26671577 10.56493956 15.78869326 12.58632909 10.21305609 5.28236884 7.10923232 9.34622182 17.48609258 6.42980118 9.22887475 20.00174084 5.54289944 7.65659213 19.71448996 7.06908645 9.31738579 21.57281712 5.52795686 10.73867629 19.72030276 5.21573350 7.58947274 18.76166307 6.11108102 6.77223733 19.87559687 4.74317874 7.62564496 20.32569337 7.65624597 8.47416927 21.71204080 7.60108931 10.23670083 21.74598454 6.34670973 9.30413679 22.24415590 4.66921031 10.74363128 20.27941989 6.07865334 11.64641655 19.97977067 5.26404554 10.76501670 18.72508872 8.79027649 9.69794314 17.34132583 9.91643650 8.96327552 19.24952130 -------------------------------------------------------------------------------------------------------- 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 801756. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 35367. kBytes fftplans : 58450. kBytes grid : 171640. kBytes one-center: 3608. kBytes wavefun : 502691. 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 1767.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1408 Maximum index for augmentation-charges 1765 (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 : 2160 total energy-change (2. order) : 0.2447631E+05 (-0.7788164E+05) number of electron 1767.0000000 magnetization augmentation part 1767.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -788838.71375327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8528.09733929 PAW double counting = 142058.67365290 -140893.68637489 entropy T*S EENTRO = -0.01837080 eigenvalues EBANDS = -6200.47564788 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 24476.31357177 eV energy without entropy = 24476.33194257 energy(sigma->0) = 24476.31969537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.2217786E+05 (-0.2118257E+05) number of electron 1767.0000000 magnetization augmentation part 1767.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -788838.71375327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8528.09733929 PAW double counting = 142058.67365290 -140893.68637489 entropy T*S EENTRO = -0.00218833 eigenvalues EBANDS = -28378.35551315 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2298.44988897 eV energy without entropy = 2298.45207730 energy(sigma->0) = 2298.45061841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2556 total energy-change (2. order) :-0.4418009E+04 (-0.4371897E+04) number of electron 1767.0000000 magnetization augmentation part 1767.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -788838.71375327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8528.09733929 PAW double counting = 142058.67365290 -140893.68637489 entropy T*S EENTRO = -0.04451904 eigenvalues EBANDS = -32796.32200150 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2119.55893010 eV energy without entropy = -2119.51441105 energy(sigma->0) = -2119.54409042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3159 total energy-change (2. order) :-0.4349762E+03 (-0.4342509E+03) number of electron 1767.0000000 magnetization augmentation part 1767.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -788838.71375327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8528.09733929 PAW double counting = 142058.67365290 -140893.68637489 entropy T*S EENTRO = -0.04684305 eigenvalues EBANDS = -33231.29584296 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2554.53509556 eV energy without entropy = -2554.48825251 energy(sigma->0) = -2554.51948121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3546 total energy-change (2. order) :-0.5888851E+02 (-0.5887387E+02) number of electron 1766.9999022 magnetization augmentation part 360.3938219 magnetization Broyden mixing: rms(total) = 0.19062E+02 rms(broyden)= 0.19058E+02 rms(prec ) = 0.19875E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -788838.71375327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8528.09733929 PAW double counting = 142058.67365290 -140893.68637489 entropy T*S EENTRO = -0.04770753 eigenvalues EBANDS = -33290.18349059 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2613.42360768 eV energy without entropy = -2613.37590014 energy(sigma->0) = -2613.40770517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3042 total energy-change (2. order) : 0.6133420E+03 (-0.4361000E+03) number of electron 1766.9999333 magnetization augmentation part 376.4382299 magnetization Broyden mixing: rms(total) = 0.87438E+01 rms(broyden)= 0.87339E+01 rms(prec ) = 0.91297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 0.7644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -789070.02930843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8604.23123256 PAW double counting = 163965.62979005 -163068.50786263 entropy T*S EENTRO = 0.04237873 eigenvalues EBANDS = -32253.88452941 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2000.08157273 eV energy without entropy = -2000.12395146 energy(sigma->0) = -2000.09569897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2979 total energy-change (2. order) : 0.1181021E+02 (-0.1201508E+03) number of electron 1766.9999255 magnetization augmentation part 343.4832106 magnetization Broyden mixing: rms(total) = 0.52573E+01 rms(broyden)= 0.52558E+01 rms(prec ) = 0.54298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 1.6060 0.6057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -789759.02290451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8580.96756783 PAW double counting = 174324.14287073 -173389.75946416 entropy T*S EENTRO = 0.04880234 eigenvalues EBANDS = -31567.08496155 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1988.27136290 eV energy without entropy = -1988.32016524 energy(sigma->0) = -1988.28763035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3231 total energy-change (2. order) : 0.2940618E+02 (-0.1973780E+02) number of electron 1766.9999297 magnetization augmentation part 351.6664628 magnetization Broyden mixing: rms(total) = 0.22292E+01 rms(broyden)= 0.22282E+01 rms(prec ) = 0.23273E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 2.0999 0.9876 0.5351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -789711.62495913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8575.08557055 PAW double counting = 189773.24589334 -188716.34369703 entropy T*S EENTRO = 0.09917321 eigenvalues EBANDS = -31701.76389501 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.86518766 eV energy without entropy = -1958.96436087 energy(sigma->0) = -1958.89824540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3114 total energy-change (2. order) :-0.1617312E+01 (-0.5811507E+01) number of electron 1766.9999275 magnetization augmentation part 347.2555842 magnetization Broyden mixing: rms(total) = 0.13678E+01 rms(broyden)= 0.13675E+01 rms(prec ) = 0.14583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.1076 1.1226 0.5476 0.5476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790150.90037389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8577.58210686 PAW double counting = 198366.02212562 -197177.58604327 entropy T*S EENTRO = 0.06004825 eigenvalues EBANDS = -31398.09709003 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1960.48250004 eV energy without entropy = -1960.54254829 energy(sigma->0) = -1960.50251612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) : 0.2071739E+01 (-0.1095766E+01) number of electron 1766.9999278 magnetization augmentation part 345.6345422 magnetization Broyden mixing: rms(total) = 0.63159E+00 rms(broyden)= 0.63126E+00 rms(prec ) = 0.66259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 2.1881 1.5447 0.8801 0.5657 0.5657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790388.55082729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8580.90989494 PAW double counting = 199406.56152980 -198165.72861749 entropy T*S EENTRO = 0.03786611 eigenvalues EBANDS = -31214.07733354 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.41076105 eV energy without entropy = -1958.44862717 energy(sigma->0) = -1958.42338309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2835 total energy-change (2. order) : 0.6512723E-01 (-0.4003092E+00) number of electron 1766.9999277 magnetization augmentation part 344.8070165 magnetization Broyden mixing: rms(total) = 0.30797E+00 rms(broyden)= 0.30764E+00 rms(prec ) = 0.33192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 2.4331 1.8243 0.8684 0.6562 0.6562 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790593.59485599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8587.12300265 PAW double counting = 200608.18795766 -199296.86277553 entropy T*S EENTRO = 0.04625956 eigenvalues EBANDS = -31085.68194857 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.34563382 eV energy without entropy = -1958.39189338 energy(sigma->0) = -1958.36105367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3006 total energy-change (2. order) : 0.1085339E+00 (-0.7682522E-01) number of electron 1766.9999277 magnetization augmentation part 344.7017109 magnetization Broyden mixing: rms(total) = 0.16673E+00 rms(broyden)= 0.16664E+00 rms(prec ) = 0.18363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 2.7151 1.6246 1.1440 0.7133 0.7133 0.5704 0.5118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790738.65902333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8590.41129156 PAW double counting = 201404.78937834 -200052.78802465 entropy T*S EENTRO = 0.06807673 eigenvalues EBANDS = -30984.49552497 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.23709991 eV energy without entropy = -1958.30517664 energy(sigma->0) = -1958.25979215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3150 total energy-change (2. order) : 0.1528114E-01 (-0.2761787E-01) number of electron 1766.9999278 magnetization augmentation part 344.9992147 magnetization Broyden mixing: rms(total) = 0.21291E+00 rms(broyden)= 0.21284E+00 rms(prec ) = 0.25425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 2.7107 1.7567 1.0704 0.7437 0.7437 0.5401 0.5143 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790803.25381054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8591.20614733 PAW double counting = 201832.78708639 -200468.20067129 entropy T*S EENTRO = 0.06915089 eigenvalues EBANDS = -30933.26644796 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.22181877 eV energy without entropy = -1958.29096966 energy(sigma->0) = -1958.24486907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3177 total energy-change (2. order) :-0.3965205E-02 (-0.3946706E-02) number of electron 1766.9999278 magnetization augmentation part 344.7123349 magnetization Broyden mixing: rms(total) = 0.81262E-01 rms(broyden)= 0.81199E-01 rms(prec ) = 0.10070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 2.6927 1.4905 1.4905 0.8868 0.7369 0.7369 0.5276 0.5276 0.3440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790853.30285913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8591.53651809 PAW double counting = 201803.66365513 -200435.82732054 entropy T*S EENTRO = 0.05012052 eigenvalues EBANDS = -30886.78262446 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.22578398 eV energy without entropy = -1958.27590450 energy(sigma->0) = -1958.24249082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.9048267E-02 (-0.6090966E-02) number of electron 1766.9999278 magnetization augmentation part 344.6912158 magnetization Broyden mixing: rms(total) = 0.63766E-01 rms(broyden)= 0.63743E-01 rms(prec ) = 0.83075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 2.6273 1.7527 1.7527 1.0830 0.6903 0.6903 0.5917 0.5192 0.4200 0.4200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790895.16638794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8591.47957326 PAW double counting = 201789.68619547 -200420.31717862 entropy T*S EENTRO = 0.05100165 eigenvalues EBANDS = -30846.38666595 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21673571 eV energy without entropy = -1958.26773736 energy(sigma->0) = -1958.23373626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) : 0.1108278E-01 (-0.2087503E-02) number of electron 1766.9999277 magnetization augmentation part 344.6612826 magnetization Broyden mixing: rms(total) = 0.58889E-01 rms(broyden)= 0.58881E-01 rms(prec ) = 0.78256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 2.7900 1.8959 1.8959 0.7538 0.7538 0.7823 0.7823 0.7587 0.5139 0.5139 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790938.50084493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8591.56757484 PAW double counting = 201751.83994952 -200380.72221557 entropy T*S EENTRO = 0.06079034 eigenvalues EBANDS = -30804.88763354 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.20565293 eV energy without entropy = -1958.26644327 energy(sigma->0) = -1958.22591638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3087 total energy-change (2. order) : 0.2139767E-01 (-0.6300875E-03) number of electron 1766.9999278 magnetization augmentation part 344.7014124 magnetization Broyden mixing: rms(total) = 0.26232E-01 rms(broyden)= 0.26211E-01 rms(prec ) = 0.38605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.7088 2.4397 1.6058 1.0966 0.9460 0.9460 0.6680 0.6680 0.5559 0.5215 0.5215 0.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -790982.60075911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8591.79579479 PAW double counting = 201775.59739319 -200401.78626996 entropy T*S EENTRO = 0.06723854 eigenvalues EBANDS = -30763.69437914 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.18425527 eV energy without entropy = -1958.25149380 energy(sigma->0) = -1958.20666811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3105 total energy-change (2. order) :-0.1248015E-01 (-0.6988957E-03) number of electron 1766.9999278 magnetization augmentation part 344.7466930 magnetization Broyden mixing: rms(total) = 0.14529E+00 rms(broyden)= 0.14526E+00 rms(prec ) = 0.17587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 2.8445 2.2893 1.5295 1.0625 1.0625 0.8403 0.6474 0.6474 0.6145 0.6145 0.5213 0.3327 0.3327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791017.42535101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8591.90843866 PAW double counting = 201728.36037198 -200353.71503962 entropy T*S EENTRO = 0.06752830 eigenvalues EBANDS = -30729.82941014 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.19673542 eV energy without entropy = -1958.26426372 energy(sigma->0) = -1958.21924485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3141 total energy-change (2. order) : 0.8964302E-02 ( 0.2056993E-04) number of electron 1766.9999278 magnetization augmentation part 344.6576442 magnetization Broyden mixing: rms(total) = 0.19715E-01 rms(broyden)= 0.19591E-01 rms(prec ) = 0.29434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 3.0381 2.5604 1.5576 1.5576 0.9184 0.9184 0.6661 0.6661 0.6577 0.6577 0.5949 0.5129 0.3706 0.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791040.43796460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.01978400 PAW double counting = 201743.59993900 -200368.18948378 entropy T*S EENTRO = 0.06862031 eigenvalues EBANDS = -30707.68539246 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.18777112 eV energy without entropy = -1958.25639142 energy(sigma->0) = -1958.21064455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2925 total energy-change (2. order) :-0.5957613E-02 (-0.5653053E-03) number of electron 1766.9999278 magnetization augmentation part 344.6657872 magnetization Broyden mixing: rms(total) = 0.15812E-01 rms(broyden)= 0.15806E-01 rms(prec ) = 0.19835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 3.7649 2.8061 2.2987 1.5548 0.9911 0.8539 0.8539 0.8434 0.6779 0.6779 0.5570 0.5570 0.4999 0.3596 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791084.67116283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.09620622 PAW double counting = 201719.94527841 -200344.40244324 entropy T*S EENTRO = 0.06849168 eigenvalues EBANDS = -30663.66682538 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.19372873 eV energy without entropy = -1958.26222041 energy(sigma->0) = -1958.21655929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2970 total energy-change (2. order) :-0.7446544E-02 (-0.3480624E-03) number of electron 1766.9999278 magnetization augmentation part 344.6574217 magnetization Broyden mixing: rms(total) = 0.22352E-01 rms(broyden)= 0.22346E-01 rms(prec ) = 0.27601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 4.6479 2.8380 2.1952 1.5274 1.0155 1.0155 0.8145 0.8145 0.6705 0.6705 0.6682 0.5647 0.5647 0.5050 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791118.17020012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.06499947 PAW double counting = 201712.37357177 -200337.92968934 entropy T*S EENTRO = 0.07238140 eigenvalues EBANDS = -30629.04896488 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.20117527 eV energy without entropy = -1958.27355667 energy(sigma->0) = -1958.22530241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2988 total energy-change (2. order) :-0.1729805E-02 (-0.7142527E-04) number of electron 1766.9999278 magnetization augmentation part 344.6638062 magnetization Broyden mixing: rms(total) = 0.14256E-01 rms(broyden)= 0.14256E-01 rms(prec ) = 0.17716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2269 5.2890 2.8389 2.1997 1.3325 1.2081 1.2081 0.8695 0.8042 0.8042 0.6907 0.6907 0.5704 0.5704 0.5654 0.4974 0.3591 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791127.07252370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.05483766 PAW double counting = 201709.22789110 -200335.01233074 entropy T*S EENTRO = 0.07233590 eigenvalues EBANDS = -30619.90984172 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.20290508 eV energy without entropy = -1958.27524098 energy(sigma->0) = -1958.22701705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.2538729E-02 (-0.4167880E-04) number of electron 1766.9999278 magnetization augmentation part 344.6714406 magnetization Broyden mixing: rms(total) = 0.61726E-02 rms(broyden)= 0.61689E-02 rms(prec ) = 0.79435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 5.7616 2.9172 2.2359 1.6425 1.6425 1.0144 0.8861 0.8861 0.6699 0.6699 0.7382 0.7382 0.5796 0.5601 0.5601 0.4929 0.3590 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791133.40489878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.04032832 PAW double counting = 201711.74987720 -200337.79309622 entropy T*S EENTRO = 0.07234954 eigenvalues EBANDS = -30613.30673027 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.20544381 eV energy without entropy = -1958.27779334 energy(sigma->0) = -1958.22956032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) :-0.2582424E-02 (-0.2982488E-04) number of electron 1766.9999278 magnetization augmentation part 344.6725372 magnetization Broyden mixing: rms(total) = 0.31622E-02 rms(broyden)= 0.31596E-02 rms(prec ) = 0.41363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 6.2884 2.9820 2.2817 2.2817 1.5711 1.0977 0.9672 0.9672 0.6715 0.6715 0.7746 0.7071 0.7071 0.5550 0.5550 0.4977 0.4977 0.3590 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791137.67991924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02310060 PAW double counting = 201713.10833320 -200339.41822610 entropy T*S EENTRO = 0.07247752 eigenvalues EBANDS = -30608.75051863 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.20802623 eV energy without entropy = -1958.28050375 energy(sigma->0) = -1958.23218541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.2014053E-02 (-0.1649265E-04) number of electron 1766.9999278 magnetization augmentation part 344.6733353 magnetization Broyden mixing: rms(total) = 0.26982E-02 rms(broyden)= 0.26968E-02 rms(prec ) = 0.34547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 6.6471 2.9641 2.7497 2.2466 1.3170 1.3170 0.9786 0.9786 0.9399 0.6704 0.6704 0.6871 0.6871 0.6003 0.5733 0.5733 0.3589 0.3589 0.5125 0.4738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791140.73598707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02406456 PAW double counting = 201715.49088237 -200341.80098690 entropy T*S EENTRO = 0.07239521 eigenvalues EBANDS = -30605.69713487 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21004028 eV energy without entropy = -1958.28243550 energy(sigma->0) = -1958.23417202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.1020947E-02 (-0.4935297E-05) number of electron 1766.9999278 magnetization augmentation part 344.6722760 magnetization Broyden mixing: rms(total) = 0.15606E-02 rms(broyden)= 0.15602E-02 rms(prec ) = 0.20878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 6.9540 2.9893 2.9893 2.1866 1.4609 1.4609 1.0218 1.0218 1.0663 0.6748 0.6748 0.7306 0.7306 0.6331 0.6331 0.3589 0.3589 0.5545 0.5545 0.4969 0.4736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791142.09651149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.03019178 PAW double counting = 201717.14168540 -200343.36045821 entropy T*S EENTRO = 0.07244067 eigenvalues EBANDS = -30604.43513578 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21106123 eV energy without entropy = -1958.28350190 energy(sigma->0) = -1958.23520812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8696220E-03 (-0.4167243E-05) number of electron 1766.9999278 magnetization augmentation part 344.6707046 magnetization Broyden mixing: rms(total) = 0.14479E-02 rms(broyden)= 0.14471E-02 rms(prec ) = 0.18488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 7.3062 3.5622 2.8248 2.2318 1.6304 1.6304 1.0161 1.0161 1.0555 0.6718 0.6718 0.8296 0.8296 0.6837 0.6837 0.3590 0.3590 0.6003 0.5603 0.5603 0.5047 0.4663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.05335958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.03408017 PAW double counting = 201717.60125009 -200343.72061960 entropy T*S EENTRO = 0.07250418 eigenvalues EBANDS = -30603.58251252 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21193085 eV energy without entropy = -1958.28443503 energy(sigma->0) = -1958.23609891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1863 total energy-change (2. order) :-0.6341936E-03 (-0.2613435E-05) number of electron 1766.9999278 magnetization augmentation part 344.6716271 magnetization Broyden mixing: rms(total) = 0.93915E-03 rms(broyden)= 0.93873E-03 rms(prec ) = 0.11791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 7.5842 4.1081 2.7507 2.2896 2.0818 1.3782 1.3782 0.9854 0.9854 1.0560 0.6751 0.6751 0.7231 0.7231 0.6645 0.6645 0.3590 0.3590 0.5829 0.5568 0.5568 0.5015 0.4663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.41491050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02970647 PAW double counting = 201716.46802206 -200342.57954329 entropy T*S EENTRO = 0.07237226 eigenvalues EBANDS = -30603.22493845 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21256505 eV energy without entropy = -1958.28493731 energy(sigma->0) = -1958.23668913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1809 total energy-change (2. order) :-0.3076020E-03 (-0.1471024E-05) number of electron 1766.9999278 magnetization augmentation part 344.6724288 magnetization Broyden mixing: rms(total) = 0.16611E-02 rms(broyden)= 0.16609E-02 rms(prec ) = 0.20392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 7.9554 4.9217 2.6482 2.6482 2.3346 1.3921 1.3921 1.0281 1.0281 0.8836 0.8836 0.6711 0.6711 0.7640 0.7146 0.7146 0.3590 0.3590 0.5902 0.5902 0.5580 0.5580 0.4987 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.55905008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02788052 PAW double counting = 201716.14017124 -200342.24028792 entropy T*S EENTRO = 0.07229313 eigenvalues EBANDS = -30603.09060595 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21287265 eV energy without entropy = -1958.28516578 energy(sigma->0) = -1958.23697036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1674 total energy-change (2. order) :-0.1802472E-03 (-0.8971550E-06) number of electron 1766.9999278 magnetization augmentation part 344.6724934 magnetization Broyden mixing: rms(total) = 0.12695E-02 rms(broyden)= 0.12695E-02 rms(prec ) = 0.15579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 8.1068 5.2521 2.7690 2.7690 2.2939 1.3439 1.3439 1.2013 1.2013 0.9430 0.9430 0.6739 0.6739 0.7733 0.7220 0.7220 0.6347 0.6347 0.3590 0.3590 0.5579 0.5579 0.5203 0.5060 0.4632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.69912879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02826033 PAW double counting = 201716.10399206 -200342.19094592 entropy T*S EENTRO = 0.07228494 eigenvalues EBANDS = -30602.96424194 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21305290 eV energy without entropy = -1958.28533784 energy(sigma->0) = -1958.23714788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.7468899E-04 (-0.4516068E-06) number of electron 1766.9999278 magnetization augmentation part 344.6716001 magnetization Broyden mixing: rms(total) = 0.23015E-03 rms(broyden)= 0.22898E-03 rms(prec ) = 0.28153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 8.2442 5.4992 3.0063 2.7345 2.2895 1.4453 1.4453 1.2594 1.2594 0.9715 0.9715 0.8318 0.6721 0.6721 0.7415 0.7415 0.3590 0.3590 0.6648 0.6180 0.6180 0.5656 0.5656 0.5305 0.4981 0.4632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.82275897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02922841 PAW double counting = 201715.98984437 -200342.07235546 entropy T*S EENTRO = 0.07233306 eigenvalues EBANDS = -30602.84614541 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21312759 eV energy without entropy = -1958.28546064 energy(sigma->0) = -1958.23723860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1566 total energy-change (2. order) :-0.4784082E-04 (-0.4088930E-06) number of electron 1766.9999278 magnetization augmentation part 344.6711432 magnetization Broyden mixing: rms(total) = 0.62260E-03 rms(broyden)= 0.62241E-03 rms(prec ) = 0.75149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 8.3405 5.6972 3.1418 2.6483 2.4181 1.7955 1.4131 1.4131 0.9908 0.9908 1.0373 0.8592 0.8592 0.6733 0.6733 0.7634 0.7634 0.3590 0.3590 0.6402 0.6402 0.6259 0.5579 0.5579 0.5000 0.5000 0.4627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.92179686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02949094 PAW double counting = 201716.10842732 -200342.18854200 entropy T*S EENTRO = 0.07235137 eigenvalues EBANDS = -30602.74983261 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21317543 eV energy without entropy = -1958.28552680 energy(sigma->0) = -1958.23729255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.2390702E-04 (-0.2150182E-06) number of electron 1766.9999278 magnetization augmentation part 344.6711147 magnetization Broyden mixing: rms(total) = 0.47024E-03 rms(broyden)= 0.47023E-03 rms(prec ) = 0.57182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 8.4951 6.0272 3.2987 2.8057 2.5253 2.1360 1.3839 1.3839 0.9998 0.9998 1.0399 1.0399 0.6728 0.6728 0.8428 0.8428 0.7384 0.7384 0.3590 0.3590 0.6309 0.6309 0.6134 0.5579 0.5579 0.5031 0.4846 0.4617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791143.97684789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02891217 PAW double counting = 201716.17031080 -200342.25994896 entropy T*S EENTRO = 0.07234592 eigenvalues EBANDS = -30602.68469777 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21319933 eV energy without entropy = -1958.28554525 energy(sigma->0) = -1958.23731464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1449 total energy-change (2. order) :-0.1338060E-04 (-0.1848538E-06) number of electron 1766.9999278 magnetization augmentation part 344.6712718 magnetization Broyden mixing: rms(total) = 0.16956E-03 rms(broyden)= 0.16943E-03 rms(prec ) = 0.20622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 8.5879 6.1259 3.3454 2.8485 2.4988 2.1603 1.3829 1.3829 1.0301 1.0301 1.0657 1.0657 0.8880 0.8880 0.6726 0.6726 0.7203 0.7203 0.7578 0.3590 0.3590 0.6304 0.6304 0.5614 0.5614 0.5570 0.5027 0.4731 0.4585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791144.01218122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02845790 PAW double counting = 201716.13423618 -200342.23179005 entropy T*S EENTRO = 0.07233333 eigenvalues EBANDS = -30602.64099527 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21321271 eV energy without entropy = -1958.28554604 energy(sigma->0) = -1958.23732382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1251 total energy-change (2. order) :-0.3589259E-05 (-0.8620016E-07) number of electron 1766.9999278 magnetization augmentation part 344.6712718 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3521.28569793 Ewald energy TEWEN = 628202.61434893 -Hartree energ DENC = -791144.02430358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 8592.02843551 PAW double counting = 201716.11960397 -200342.21792353 entropy T*S EENTRO = 0.07232560 eigenvalues EBANDS = -30602.62808068 atomic energy EATOM = 178098.53667956 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1958.21321630 eV energy without entropy = -1958.28554190 energy(sigma->0) = -1958.23732483 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201 0.9406 (the norm of the test charge is 1.0000) 1 -81.5986 2 -81.2017 3 -81.5643 4 -81.2402 5 -81.2680 6 -81.5947 7 -81.5306 8 -81.4243 9 -81.6826 10 -81.2007 11 -81.6096 12 -81.2071 13 -81.2809 14 -81.6023 15 -81.5320 16 -81.4806 17 -81.6522 18 -81.2006 19 -81.5312 20 -81.2178 21 -81.2651 22 -81.5821 23 -81.5303 24 -81.3653 25 -81.6646 26 -81.2008 27 -81.5936 28 -81.2090 29 -81.2751 30 -81.5818 31 -81.5332 32 -81.4260 33 -81.5633 34 -81.2064 35 -81.5389 36 -81.2725 37 -81.2674 38 -81.6976 39 -81.5329 40 -81.0071 41 -81.2917 42 -81.2021 43 -81.5440 44 -81.2121 45 -81.2750 46 -81.5760 47 -81.5340 48 -81.3913 49 -81.6176 50 -81.1994 51 -81.5222 52 -81.2217 53 -81.2616 54 -81.5979 55 -81.5304 56 -81.3737 57 -81.2506 58 -81.2032 59 -81.5649 60 -81.2724 61 -81.2810 62 -81.6823 63 -81.5320 64 -81.6990 65 -81.3930 66 -81.1994 67 -81.5576 68 -81.2053 69 -81.2833 70 -81.5399 71 -81.5336 72 -81.3775 73 -75.3431 74 -74.7215 75 -74.7141 76 -75.3279 77 -75.0033 78 -74.2099 79 -74.2411 80 -75.0135 81 -74.4407 82 -74.5894 83 -74.5647 84 -74.4381 85 -73.8921 86 -74.7192 87 -74.6389 88 -73.8947 89 -75.4057 90 -74.7200 91 -74.7168 92 -75.2904 93 -75.0228 94 -74.1233 95 -74.2472 96 -75.0143 97 -74.4374 98 -74.5641 99 -74.6075 100 -74.4383 101 -73.8930 102 -74.6492 103 -74.7345 104 -73.8953 105 -75.3200 106 -74.7237 107 -74.7122 108 -75.3633 109 -75.0116 110 -74.1571 111 -74.2337 112 -75.0252 113 -74.4347 114 -74.5522 115 -74.5515 116 -74.4365 117 -73.8930 118 -74.4982 119 -74.6983 120 -73.8966 121 -75.3405 122 -74.7203 123 -74.7170 124 -75.3232 125 -74.9993 126 -74.1284 127 -74.2292 128 -75.0118 129 -74.4369 130 -74.5447 131 -74.5720 132 -74.4335 133 -73.8953 134 -74.6392 135 -74.6676 136 -73.8931 137 -74.8276 138 -74.7225 139 -74.7137 140 -75.3031 141 -74.9081 142 -74.1968 143 -74.2381 144 -75.0106 145 -74.4510 146 -74.5551 147 -74.5453 148 -74.4395 149 -73.8973 150 -74.3419 151 -74.6158 152 -73.8938 153 -75.3048 154 -74.7263 155 -74.7155 156 -74.8390 157 -75.0224 158 -74.1554 159 -74.2919 160 -74.8448 161 -74.4374 162 -74.4780 163 -74.5331 164 -74.4578 165 -73.8961 166 -74.5179 167 -74.3714 168 -73.8951 169 -75.3296 170 -74.7199 171 -74.7134 172 -75.2968 173 -75.0215 174 -74.1515 175 -74.2388 176 -74.9738 177 -74.4336 178 -74.5736 179 -74.5302 180 -74.4366 181 -73.8912 182 -74.6303 183 -74.6274 184 -73.8926 185 -75.3179 186 -74.7214 187 -74.7150 188 -75.3610 189 -74.9930 190 -74.2254 191 -74.2542 192 -75.0331 193 -74.4515 194 -74.6136 195 -74.5564 196 -74.4394 197 -73.8913 198 -74.8116 199 -74.4588 200 -73.8907 201 -75.2197 202 -74.7209 203 -74.7141 204 -75.3470 205 -74.9572 206 -74.1260 207 -74.3089 208 -74.9779 209 -74.4391 210 -74.5572 211 -74.5345 212 -74.4466 213 -73.8933 214 -74.6505 215 -74.0553 216 -73.8913 217 -74.4397 218 -89.5130 219 -53.4098 220 -53.4818 221 -53.3211 222 -37.9259 223 -37.6011 224 -38.4850 225 -37.9605 226 -37.6633 227 -39.0745 228 -38.2499 229 -37.3781 230 -37.5933 231 -36.9909 232 -93.2589 E-fermi : -0.3239 XC(G=0): -6.4316 alpha+bet : -6.7684 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -57.5899 2.00000 2 -57.5164 2.00000 3 -57.5147 2.00000 4 -57.5146 2.00000 5 -57.4934 2.00000 6 -57.4802 2.00000 7 -57.4544 2.00000 8 -57.4486 2.00000 9 -57.4462 2.00000 10 -57.4457 2.00000 11 -57.4332 2.00000 12 -57.4319 2.00000 13 -57.4303 2.00000 14 -57.4274 2.00000 15 -57.4262 2.00000 16 -57.4106 2.00000 17 -57.4010 2.00000 18 -57.3971 2.00000 19 -57.3966 2.00000 20 -57.3962 2.00000 21 -57.3960 2.00000 22 -57.3950 2.00000 23 -57.3949 2.00000 24 -57.3936 2.00000 25 -57.3933 2.00000 26 -57.3933 2.00000 27 -57.3911 2.00000 28 -57.3903 2.00000 29 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Kinetic 32369.17712 32381.42885 31919.76579 -19.79757 -3.58517 11.34153 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -77.7006986 -79.5101771 -113.7903978 1.4396823 0.5184000 2.7358373 in kB -26.2582389 -26.8697356 -38.4544220 0.4865274 0.1751885 0.9245512 external PRESSURE = -30.5274655 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force 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0.790666 6.42980 9.22887 20.00174 -0.862584 -0.592803 -3.611059 5.54290 7.65659 19.71449 3.272042 0.548350 0.040093 7.06909 9.31739 21.57282 4.280255 1.095755 -0.394754 5.52796 10.73868 19.72030 2.078607 1.024317 -0.319870 5.21573 7.58947 18.76166 -1.255973 -0.124951 -3.520669 6.11108 6.77224 19.87560 0.906460 -0.887053 0.382496 4.74318 7.62564 20.32569 -3.069900 0.014357 2.522266 7.65625 8.47417 21.71204 1.739643 -1.634215 0.789543 7.60109 10.23670 21.74598 0.761055 0.421264 0.117778 6.34671 9.30414 22.24416 -4.027027 -0.194190 3.222602 4.66921 10.74363 20.27942 -2.533655 -0.146910 1.783291 6.07865 11.64642 19.97977 0.250532 0.069839 -0.051318 5.26405 10.76502 18.72509 -0.779383 0.459062 -2.617023 8.79028 9.69794 17.34133 -1.535545 -0.905940 1.364309 9.91644 8.96328 19.24952 -0.830874 0.454425 -0.960159 ----------------------------------------------------------------------------------- total drift: 0.074813 0.037747 0.262369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1958.2132163027 eV energy without entropy= -1958.2855418988 energy(sigma->0) = -1958.23732483 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.4 % volume of typ 2: 5.0 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.0 % volume of typ 6: 0.1 %