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 2025.07.24 06:57:02 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 = Optical_PMDA6FPDA_6_geomfrom990 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 = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 0.75 0.73 0.72 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 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 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 F 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 3 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: Optical_PMDA6FPDA_6_geomfrom990 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 0.393 0.979 0.797- 2 1.40 4 1.40 7 1.50 2 0.439 0.959 0.720- 3 1.39 1 1.40 8 1.49 3 0.402 0.912 0.653- 151 1.09 6 1.39 2 1.39 4 0.311 0.944 0.814- 152 1.09 1 1.40 5 1.41 5 0.280 0.883 0.753- 6 1.39 4 1.41 10 1.51 6 0.323 0.871 0.674- 3 1.39 5 1.39 9 1.47 7 0.456 0.025 0.855- 226 1.22 213 1.44 1 1.50 8 0.534 0.977 0.735- 225 1.22 213 1.41 2 1.49 9 0.283 0.800 0.625- 228 1.22 214 1.43 6 1.47 10 0.211 0.813 0.758- 227 1.21 214 1.45 5 1.51 11 0.194 0.670 0.670- 12 1.40 14 1.41 214 1.44 12 0.216 0.629 0.591- 154 1.09 13 1.38 11 1.40 13 0.198 0.541 0.578- 153 1.08 12 1.38 16 1.40 14 0.150 0.619 0.733- 155 1.09 11 1.41 15 1.41 15 0.130 0.531 0.716- 156 1.09 16 1.41 14 1.41 16 0.154 0.489 0.638- 13 1.40 15 1.41 17 1.54 17 0.126 0.400 0.602- 25 1.54 16 1.54 24 1.56 18 1.61 18 0.109 0.311 0.653- 19 1.48 25 1.52 21 1.58 17 1.61 19 0.133 0.324 0.746- 158 1.09 20 1.35 18 1.48 20 0.080 0.300 0.812- 157 1.09 19 1.35 23 1.43 21 0.031 0.245 0.635- 159 1.09 22 1.50 223 1.52 18 1.58 22 0.979 0.228 0.715- 160 1.09 23 1.35 21 1.50 23 0.000 0.255 0.796- 211 1.09 22 1.35 20 1.43 24 0.065 0.423 0.524- 253 1.35 252 1.37 254 1.37 17 1.56 25 0.182 0.319 0.588- 272 1.38 18 1.52 17 1.54 99 1.56 26 0.747 0.190 0.640- 29 1.39 27 1.40 32 1.48 27 0.790 0.269 0.627- 26 1.40 28 1.40 33 1.50 28 0.826 0.291 0.547- 161 1.09 27 1.40 31 1.40 29 0.744 0.124 0.578- 162 1.09 26 1.39 30 1.39 30 0.785 0.145 0.500- 29 1.39 31 1.40 35 1.48 31 0.822 0.226 0.483- 30 1.40 28 1.40 34 1.50 32 0.706 0.191 0.727- 230 1.22 215 1.42 26 1.48 33 0.795 0.313 0.714- 229 1.22 215 1.43 27 1.50 34 0.853 0.226 0.390- 232 1.21 216 1.44 31 1.50 35 0.795 0.089 0.421- 231 1.23 216 1.41 30 1.48 36 0.851 0.111 0.270- 39 1.40 37 1.40 216 1.43 37 0.919 0.144 0.218- 164 1.09 38 1.40 36 1.40 38 0.928 0.115 0.132- 163 1.09 37 1.40 41 1.41 39 0.797 0.047 0.235- 165 1.08 40 1.39 36 1.40 40 0.805 0.021 0.149- 166 1.09 39 1.39 41 1.39 41 0.871 0.054 0.095- 40 1.39 38 1.41 42 1.55 42 0.876 0.018 0.000- 49 1.55 41 1.55 43 1.56 50 1.57 43 0.784 0.007 0.957- 44 1.40 46 1.41 42 1.56 44 0.718 0.067 0.977- 168 1.09 45 1.40 43 1.40 45 0.638 0.066 0.935- 167 1.09 44 1.40 48 1.40 46 0.765 0.945 0.892- 169 1.09 47 1.40 43 1.41 47 0.686 0.945 0.849- 170 1.09 46 1.40 48 1.40 48 0.621 0.007 0.868- 45 1.40 47 1.40 213 1.43 49 0.927 0.082 0.941- 259 1.35 258 1.37 260 1.37 42 1.55 50 0.928 0.931 0.002- 256 1.36 257 1.36 255 1.36 42 1.57 51 0.533 0.740 0.412- 54 1.37 52 1.39 57 1.47 52 0.534 0.767 0.499- 51 1.39 53 1.41 58 1.50 53 0.555 0.854 0.520- 171 1.09 56 1.41 52 1.41 54 0.537 0.797 0.344- 172 1.07 51 1.37 55 1.37 55 0.546 0.883 0.365- 54 1.37 56 1.39 60 1.46 56 0.561 0.912 0.449- 55 1.39 53 1.41 59 1.51 57 0.516 0.646 0.406- 234 1.22 217 1.40 51 1.47 58 0.499 0.691 0.549- 233 1.22 217 1.44 52 1.50 59 0.577 0.009 0.441- 236 1.21 218 1.44 56 1.51 60 0.539 0.956 0.305- 235 1.23 218 1.40 55 1.46 61 0.592 0.108 0.303- 62 1.40 64 1.40 218 1.43 62 0.601 0.190 0.342- 174 1.09 63 1.40 61 1.40 63 0.625 0.261 0.290- 173 1.09 62 1.40 66 1.41 64 0.608 0.099 0.214- 175 1.08 65 1.38 61 1.40 65 0.630 0.171 0.164- 176 1.09 64 1.38 66 1.39 66 0.639 0.253 0.200- 65 1.39 63 1.41 67 1.55 67 0.653 0.331 0.138- 66 1.55 75 1.57 68 1.57 74 1.57 68 0.680 0.309 0.042- 69 1.41 71 1.41 67 1.57 69 0.617 0.282 0.981- 178 1.09 70 1.39 68 1.41 70 0.637 0.268 0.893- 177 1.09 69 1.39 73 1.40 71 0.764 0.320 0.009- 179 1.09 72 1.40 68 1.41 72 0.785 0.308 0.921- 180 1.09 71 1.40 73 1.40 73 0.721 0.281 0.862- 72 1.40 70 1.40 215 1.44 74 0.562 0.377 0.135- 265 1.36 264 1.36 266 1.37 67 1.57 75 0.726 0.391 0.178- 261 1.36 262 1.36 263 1.36 67 1.57 76 0.389 0.884 0.028- 79 1.39 77 1.40 82 1.50 77 0.304 0.850 0.031- 76 1.40 78 1.40 83 1.51 78 0.241 0.888 0.085- 181 1.09 81 1.40 77 1.40 79 0.412 0.963 0.066- 182 1.09 76 1.39 80 1.39 80 0.348 0.001 0.117- 79 1.39 81 1.40 85 1.48 81 0.267 0.962 0.131- 80 1.40 78 1.40 84 1.50 82 0.443 0.826 0.971- 283 1.39 238 1.42 219 1.44 76 1.50 83 0.301 0.773 0.971- 237 1.22 219 1.42 77 1.51 84 0.225 0.010 0.206- 240 1.22 220 1.42 81 1.50 85 0.356 0.081 0.171- 239 1.22 220 1.43 80 1.48 86 0.286 0.128 0.307- 87 1.40 89 1.40 220 1.43 87 0.300 0.084 0.385- 184 1.09 88 1.39 86 1.40 88 0.320 0.131 0.459- 250 1.38 87 1.39 91 1.40 89 0.290 0.219 0.307- 185 1.09 90 1.40 86 1.40 90 0.309 0.263 0.384- 186 1.09 89 1.40 91 1.41 91 0.327 0.222 0.464- 88 1.40 90 1.41 92 1.56 92 0.350 0.275 0.547- 93 1.54 91 1.56 99 1.58 100 1.60 93 0.383 0.368 0.527- 96 1.40 94 1.41 92 1.54 94 0.449 0.382 0.464- 188 1.09 95 1.39 93 1.41 95 0.488 0.463 0.454- 187 1.09 94 1.39 98 1.41 96 0.360 0.439 0.578- 189 1.08 97 1.39 93 1.40 97 0.396 0.521 0.567- 190 1.09 98 1.39 96 1.39 98 0.460 0.534 0.505- 97 1.39 95 1.41 217 1.42 99 0.272 0.278 0.613- 271 1.38 270 1.39 25 1.56 92 1.58 100 0.431 0.232 0.597- 268 1.36 267 1.36 269 1.36 92 1.60 101 0.133 0.698 0.360- 104 1.39 102 1.40 107 1.48 102 0.105 0.629 0.306- 103 1.40 101 1.40 108 1.50 103 0.026 0.587 0.320- 191 1.09 102 1.40 106 1.40 104 0.088 0.725 0.433- 192 1.09 101 1.39 105 1.39 105 0.012 0.680 0.449- 104 1.39 106 1.40 110 1.48 106 0.980 0.616 0.393- 105 1.40 103 1.40 109 1.49 107 0.219 0.729 0.329- 242 1.22 221 1.42 101 1.48 108 0.176 0.611 0.242- 241 1.22 221 1.43 102 1.50 109 0.897 0.583 0.431- 244 1.22 222 1.44 106 1.49 110 0.954 0.687 0.525- 243 1.22 222 1.42 105 1.48 111 0.812 0.617 0.569- 112 1.40 114 1.40 222 1.43 112 0.738 0.569 0.545- 194 1.09 113 1.39 111 1.40 113 0.674 0.549 0.606- 193 1.09 112 1.39 116 1.40 114 0.814 0.652 0.653- 195 1.08 115 1.39 111 1.40 115 0.749 0.632 0.713- 196 1.09 114 1.39 116 1.41 116 0.680 0.576 0.693- 113 1.40 115 1.41 117 1.56 117 0.621 0.538 0.767- 118 1.55 124 1.55 116 1.56 125 1.57 118 0.544 0.595 0.797- 119 1.39 121 1.41 117 1.55 119 0.542 0.683 0.775- 198 1.09 120 1.39 118 1.39 120 0.480 0.738 0.809- 197 1.08 119 1.39 123 1.40 121 0.477 0.563 0.851- 199 1.09 122 1.39 118 1.41 122 0.416 0.619 0.889- 200 1.09 121 1.39 123 1.40 123 0.420 0.708 0.871- 122 1.40 120 1.40 219 1.44 124 0.584 0.449 0.735- 278 1.36 277 1.36 276 1.36 117 1.55 125 0.680 0.524 0.849- 274 1.35 273 1.35 275 1.36 117 1.57 126 0.996 0.017 0.561- 127 1.40 129 1.40 132 1.50 127 0.024 0.053 0.482- 128 1.39 126 1.40 133 1.48 128 0.017 0.010 0.403- 201 1.09 131 1.39 127 1.39 129 0.943 0.942 0.563- 202 1.09 130 1.40 126 1.40 130 0.924 0.907 0.481- 131 1.40 129 1.40 135 1.50 131 0.967 0.935 0.406- 128 1.39 130 1.40 134 1.48 132 0.026 0.078 0.631- 246 1.22 223 1.44 126 1.50 133 0.043 0.146 0.498- 245 1.22 223 1.43 127 1.48 134 0.938 0.881 0.331- 248 1.22 224 1.43 131 1.48 135 0.854 0.845 0.453- 247 1.22 224 1.43 130 1.50 136 0.802 0.796 0.303- 137 1.40 139 1.40 224 1.43 137 0.797 0.828 0.218- 204 1.08 138 1.39 136 1.40 138 0.730 0.804 0.162- 203 1.09 137 1.39 141 1.40 139 0.743 0.730 0.327- 205 1.09 136 1.40 140 1.40 140 0.678 0.704 0.268- 206 1.09 139 1.40 141 1.40 141 0.666 0.744 0.187- 138 1.40 140 1.40 142 1.56 142 0.594 0.714 0.123- 150 1.54 141 1.56 143 1.57 149 1.58 143 0.500 0.695 0.159- 144 1.40 146 1.40 142 1.57 144 0.449 0.767 0.181- 208 1.09 145 1.38 143 1.40 145 0.365 0.760 0.211- 207 1.08 144 1.38 148 1.40 146 0.459 0.614 0.162- 209 1.08 147 1.40 143 1.40 147 0.373 0.605 0.192- 210 1.09 148 1.40 146 1.40 148 0.326 0.678 0.219- 145 1.40 147 1.40 221 1.42 149 0.579 0.783 0.048- 238 1.37 282 1.38 284 1.38 142 1.58 150 0.632 0.630 0.083- 280 1.36 279 1.36 281 1.36 142 1.54 151 0.434 0.898 0.592- 3 1.09 152 0.276 0.958 0.874- 4 1.09 153 0.219 0.514 0.516- 13 1.08 154 0.250 0.665 0.541- 12 1.09 155 0.131 0.648 0.795- 14 1.09 156 0.092 0.496 0.765- 15 1.09 157 0.100 0.314 0.879- 20 1.09 158 0.193 0.358 0.761- 19 1.09 159 0.987 0.277 0.589- 21 1.09 160 0.919 0.191 0.705- 22 1.09 161 0.855 0.355 0.535- 28 1.09 162 0.712 0.062 0.590- 29 1.09 163 0.983 0.141 0.095- 38 1.09 164 0.963 0.193 0.243- 37 1.09 165 0.746 0.018 0.274- 39 1.08 166 0.759 0.974 0.123- 40 1.09 167 0.589 0.114 0.952- 45 1.09 168 0.731 0.117 0.025- 44 1.09 169 0.813 0.896 0.874- 46 1.09 170 0.675 0.897 0.798- 47 1.09 171 0.567 0.876 0.586- 53 1.09 172 0.531 0.774 0.278- 54 1.07 173 0.631 0.324 0.322- 63 1.09 174 0.590 0.199 0.411- 62 1.09 175 0.603 0.037 0.182- 64 1.08 176 0.638 0.161 0.095- 65 1.09 177 0.585 0.247 0.849- 70 1.09 178 0.549 0.272 1.000- 69 1.09 179 0.818 0.339 0.051- 71 1.09 180 0.851 0.321 0.899- 72 1.09 181 0.176 0.860 0.092- 78 1.09 182 0.476 0.991 0.060- 79 1.09 183 0.246 0.023 0.573- 249 0.95 184 0.298 0.013 0.388- 87 1.09 185 0.279 0.256 0.247- 89 1.09 186 0.311 0.334 0.382- 90 1.09 187 0.538 0.471 0.405- 95 1.09 188 0.471 0.328 0.423- 94 1.09 189 0.313 0.433 0.631- 96 1.08 190 0.376 0.574 0.609- 97 1.09 191 0.003 0.534 0.279- 103 1.09 192 0.113 0.777 0.476- 104 1.09 193 0.621 0.509 0.584- 113 1.09 194 0.732 0.543 0.479- 112 1.09 195 0.868 0.694 0.673- 114 1.08 196 0.757 0.660 0.778- 115 1.09 197 0.480 0.806 0.791- 120 1.08 198 0.591 0.710 0.731- 119 1.09 199 0.474 0.495 0.869- 121 1.09 200 0.369 0.594 0.936- 122 1.09 201 0.044 0.035 0.342- 128 1.09 202 0.915 0.916 0.622- 129 1.09 203 0.730 0.832 0.097- 138 1.09 204 0.845 0.873 0.195- 137 1.08 205 0.746 0.700 0.391- 139 1.09 206 0.635 0.652 0.288- 140 1.09 207 0.330 0.818 0.230- 145 1.08 208 0.476 0.832 0.176- 144 1.09 209 0.492 0.555 0.144- 146 1.08 210 0.344 0.540 0.195- 147 1.09 211 0.957 0.241 0.850- 23 1.09 212 0.157 0.134 0.813- 251 0.94 213 0.542 0.009 0.820- 8 1.41 48 1.43 7 1.44 214 0.224 0.758 0.682- 9 1.43 11 1.44 10 1.45 215 0.742 0.263 0.772- 32 1.42 33 1.43 73 1.44 216 0.836 0.140 0.357- 35 1.41 36 1.43 34 1.44 217 0.496 0.618 0.491- 57 1.40 98 1.42 58 1.44 218 0.569 0.030 0.350- 60 1.40 61 1.43 59 1.44 219 0.381 0.774 0.925- 83 1.42 123 1.44 82 1.44 220 0.282 0.080 0.227- 84 1.42 85 1.43 86 1.43 221 0.243 0.673 0.259- 148 1.42 107 1.42 108 1.43 222 0.883 0.630 0.510- 110 1.42 111 1.43 109 1.44 223 0.047 0.159 0.590- 133 1.43 132 1.44 21 1.52 224 0.865 0.832 0.361- 134 1.43 135 1.43 136 1.43 225 0.594 0.960 0.685- 8 1.22 226 0.441 0.068 0.920- 7 1.22 227 0.156 0.801 0.813- 10 1.21 228 0.300 0.782 0.549- 9 1.22 229 0.840 0.375 0.733- 33 1.22 230 0.650 0.142 0.755- 32 1.22 231 0.773 0.013 0.414- 35 1.23 232 0.884 0.286 0.349- 34 1.21 233 0.468 0.692 0.622- 58 1.22 234 0.519 0.600 0.341- 57 1.22 235 0.508 0.954 0.232- 60 1.23 236 0.591 0.062 0.498- 59 1.21 237 0.243 0.719 0.962- 83 1.22 238 0.500 0.765 0.011- 149 1.37 82 1.42 239 0.413 0.136 0.171- 85 1.22 240 0.157 0.994 0.244- 84 1.22 241 0.179 0.554 0.187- 108 1.22 242 0.261 0.790 0.357- 107 1.22 243 0.966 0.733 0.589- 110 1.22 244 0.849 0.527 0.401- 109 1.22 245 0.045 0.201 0.440- 133 1.22 246 0.032 0.064 0.709- 132 1.22 247 0.795 0.815 0.496- 135 1.22 248 0.971 0.876 0.259- 134 1.22 249 0.194 0.992 0.585- 183 0.95 250 0.335 0.079 0.531- 88 1.38 251 0.207 0.131 0.848- 212 0.94 252 0.110 0.449 0.452- 24 1.37 253 0.011 0.360 0.495- 24 1.35 254 0.012 0.490 0.548- 24 1.37 255 0.956 0.906 0.922- 50 1.36 256 0.999 0.936 0.054- 50 1.36 257 0.877 0.865 0.033- 50 1.36 258 0.014 0.083 0.955- 49 1.37 259 0.915 0.065 0.855- 49 1.35 260 0.898 0.165 0.954- 49 1.37 261 0.754 0.455 0.123- 75 1.36 262 0.704 0.430 0.254- 75 1.36 263 0.797 0.340 0.196- 75 1.36 264 0.543 0.420 0.211- 74 1.36 265 0.554 0.435 0.069- 74 1.36 266 0.497 0.317 0.125- 74 1.37 267 0.472 0.291 0.649- 100 1.36 268 0.412 0.164 0.650- 100 1.36 269 0.490 0.204 0.538- 100 1.36 270 0.247 0.192 0.629- 99 1.39 271 0.302 0.308 0.692- 99 1.38 272 0.166 0.283 0.507- 25 1.38 273 0.641 0.475 0.911- 125 1.35 274 0.757 0.486 0.829- 125 1.35 275 0.699 0.602 0.886- 125 1.36 276 0.645 0.398 0.696- 124 1.36 277 0.546 0.399 0.798- 124 1.36 278 0.521 0.464 0.675- 124 1.36 279 0.582 0.599 0.017- 150 1.36 280 0.715 0.639 0.054- 150 1.36 281 0.636 0.568 0.147- 150 1.36 282 0.643 0.780 0.985- 149 1.38 283 0.496 0.877 0.917- 82 1.39 284 0.581 0.867 0.080- 149 1.38 LATTYP: Found a simple cubic cell. ALAT = 15.3620076600 Lattice vectors: A1 = ( 15.3620076600, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.3620076600, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 15.3620076600) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3625.2998 direct lattice vectors reciprocal lattice vectors 15.362007660 0.000000000 0.000000000 0.065095658 0.000000000 0.000000000 0.000000000 15.362007660 0.000000000 0.000000000 0.065095658 0.000000000 0.000000000 0.000000000 15.362007660 0.000000000 0.000000000 0.065095658 length of vectors 15.362007660 15.362007660 15.362007660 0.065095658 0.065095658 0.065095658 position of ions in fractional coordinates (direct lattice) 0.393409630 0.978634420 0.796559000 0.439152270 0.959075730 0.720289670 0.401551910 0.911528710 0.653189850 0.310826930 0.943520260 0.814132730 0.280092090 0.882803880 0.753012800 0.323450880 0.871404560 0.674264480 0.456444910 0.025086280 0.855415440 0.533511560 0.977042270 0.734527150 0.283012940 0.800083110 0.624514670 0.211249990 0.812762920 0.757831970 0.194217930 0.669842990 0.669760130 0.216386570 0.628506250 0.591457060 0.198379000 0.541497470 0.577537170 0.150185410 0.619283480 0.732607410 0.129580300 0.531213140 0.715927520 0.154282480 0.489342410 0.638160210 0.126015540 0.400400510 0.601739630 0.108578670 0.310835970 0.653318470 0.133087990 0.323654150 0.745909920 0.080474200 0.299704150 0.812186680 0.031230950 0.245478070 0.634892340 0.978941130 0.227817000 0.715116820 0.000117270 0.255056360 0.795780630 0.065115120 0.422722110 0.523755150 0.182373460 0.318919180 0.587766920 0.746505100 0.189623060 0.640021380 0.789867680 0.268604040 0.627491210 0.825708630 0.291171430 0.546833240 0.744139380 0.123938590 0.577928920 0.784836000 0.144834520 0.499523060 0.821672770 0.226416550 0.482727530 0.705928650 0.191088220 0.727493060 0.794777480 0.313036180 0.714322390 0.852825160 0.226430840 0.390029400 0.795124000 0.089295560 0.421279460 0.851203220 0.110948950 0.269817400 0.918573670 0.143811600 0.217558390 0.928487110 0.114539280 0.131820170 0.796537870 0.047296550 0.234555000 0.805494120 0.021067600 0.148540810 0.870796350 0.053773690 0.094620250 0.875599180 0.018349920 0.000027720 0.784382750 0.007409630 0.956941280 0.718397650 0.067000210 0.976818980 0.637714240 0.066139550 0.935077020 0.765414870 0.945239380 0.892469530 0.685817670 0.945156230 0.848674610 0.621448550 0.007047810 0.868002000 0.926688240 0.082209880 0.940570060 0.927658970 0.930609620 0.001966170 0.532545070 0.739683120 0.412294250 0.534118750 0.766989190 0.498501870 0.555331550 0.853766460 0.519822750 0.537289530 0.796621890 0.343735720 0.545568390 0.882936910 0.364995200 0.560648030 0.912063640 0.449408210 0.516365910 0.645643230 0.406328740 0.498637320 0.691441760 0.549194910 0.576748310 0.009017090 0.441388820 0.539126920 0.956256200 0.305174690 0.591617360 0.107514340 0.303491890 0.601079490 0.189829840 0.341613790 0.624891160 0.261276560 0.290197710 0.608034090 0.099189770 0.214099720 0.629524490 0.170784060 0.164034790 0.638647910 0.253086070 0.199974490 0.653309800 0.331426430 0.137767190 0.679533330 0.308782910 0.041553090 0.616618890 0.282199100 0.980569150 0.636662820 0.268068290 0.893188940 0.764487640 0.319802560 0.008949210 0.784554270 0.307880360 0.921161400 0.721178260 0.280941660 0.861885170 0.561926870 0.377312070 0.135484230 0.726409510 0.390564180 0.177754820 0.388629310 0.884384810 0.027597380 0.304253050 0.850346660 0.031450790 0.240655280 0.887874010 0.085231510 0.412041440 0.962505750 0.066192790 0.347983650 0.000843260 0.117004690 0.266551590 0.962451330 0.131164540 0.443258760 0.826272420 0.970736120 0.300801650 0.772596710 0.971394890 0.224600830 0.010488340 0.205505990 0.356018560 0.080537020 0.170857470 0.286233840 0.128041120 0.306708820 0.299654860 0.083542390 0.384810990 0.319613810 0.130516750 0.459358290 0.289676960 0.218979450 0.307346540 0.309035560 0.263430560 0.384267790 0.326922860 0.221507150 0.463892510 0.350376500 0.275108030 0.546889410 0.383380020 0.367850970 0.526506750 0.448886290 0.381697660 0.464154740 0.487693000 0.462839540 0.453971490 0.359775420 0.438746840 0.578201020 0.396061940 0.520898740 0.567200810 0.460229990 0.534018170 0.504893500 0.271880680 0.277657440 0.613490060 0.430828340 0.232308630 0.597398690 0.133436770 0.697785180 0.359573500 0.105449660 0.629342430 0.306302600 0.026024010 0.587227720 0.320229770 0.088341260 0.725415430 0.432877410 0.011581040 0.680312600 0.448679550 0.979914300 0.615609860 0.393338960 0.218920170 0.729167110 0.328672080 0.176427920 0.610743020 0.242034670 0.896507860 0.583011800 0.430856490 0.953552880 0.687457770 0.525216790 0.811931720 0.617301600 0.568975480 0.738371190 0.568869950 0.544968540 0.674308760 0.549091400 0.606191950 0.814086970 0.652366710 0.653250620 0.749243450 0.632495420 0.713165320 0.679967430 0.576088760 0.693384460 0.620663870 0.538032480 0.766560920 0.543528500 0.595153140 0.796871960 0.542467490 0.682862860 0.775015400 0.479726240 0.738115250 0.809316270 0.476759780 0.563419870 0.851067070 0.415907290 0.619091940 0.889017500 0.420309860 0.708098240 0.871312240 0.583637140 0.449362520 0.734819240 0.679856510 0.524168810 0.848586450 0.995992290 0.016660400 0.561145530 0.024189970 0.052943460 0.482486050 0.017372330 0.010049730 0.402995470 0.943028570 0.942356120 0.562690610 0.924173070 0.906659140 0.480937610 0.966950380 0.934945020 0.405637930 0.025551180 0.078012140 0.631195980 0.043290340 0.146148880 0.497626710 0.938286180 0.880630660 0.331168990 0.853574450 0.845370460 0.452607490 0.802042880 0.795529260 0.302956690 0.796766350 0.828042900 0.218021750 0.730139630 0.803556840 0.162136030 0.743322770 0.730024220 0.326647470 0.678245310 0.703804130 0.268469110 0.666209020 0.743764340 0.187369790 0.593937830 0.713594600 0.122839440 0.500281080 0.694759160 0.158553050 0.449181610 0.766889200 0.180544500 0.364974780 0.759502050 0.211154140 0.458672940 0.613672790 0.162154970 0.373221970 0.604577820 0.192150300 0.326338170 0.677678960 0.219356380 0.578591610 0.782807710 0.047917310 0.632086310 0.629829820 0.083383260 0.433855060 0.898280050 0.591697880 0.276284670 0.957761000 0.874427850 0.219334130 0.513997600 0.516001570 0.250318000 0.664645720 0.541128330 0.130706290 0.648028390 0.794521660 0.092445940 0.496352800 0.765292320 0.099802540 0.313795820 0.879228950 0.193089150 0.357972320 0.760582720 0.986689170 0.277396130 0.589393130 0.919303390 0.190667010 0.705065950 0.854921580 0.354630760 0.534787700 0.711768190 0.061940510 0.589949480 0.982658970 0.141236670 0.094651540 0.963108260 0.192729100 0.243148050 0.745936070 0.018048510 0.274002550 0.758843780 0.974426010 0.122742830 0.588571040 0.113826250 0.952404690 0.731196950 0.117491180 0.024810120 0.812906120 0.896030320 0.873954310 0.674882430 0.896562180 0.798421130 0.566945430 0.876049090 0.586252540 0.531324860 0.774348920 0.277913570 0.631437580 0.324117230 0.322222320 0.590347570 0.198600370 0.411125790 0.603455990 0.036716080 0.181845590 0.638297530 0.161465530 0.094569760 0.585173920 0.247178870 0.849447220 0.549185390 0.272027990 0.999867540 0.817966070 0.338943100 0.050989260 0.850535130 0.320646720 0.898987650 0.175763830 0.859812250 0.092034810 0.476295250 0.991229290 0.059754850 0.245563440 0.023028610 0.572938560 0.297979070 0.012535990 0.387997120 0.279117890 0.255572990 0.247421100 0.310644800 0.334326050 0.382297310 0.538153380 0.470974900 0.405127900 0.471344470 0.328437250 0.422974440 0.313126460 0.432525810 0.630740870 0.375684750 0.574053750 0.609063680 0.002806790 0.534327120 0.278931360 0.112738790 0.776562930 0.475585470 0.620750580 0.508691630 0.583678040 0.732464700 0.542934130 0.479418480 0.867611050 0.693796210 0.673282790 0.756504270 0.660049800 0.777911640 0.480141210 0.806151900 0.790610270 0.591139790 0.709512080 0.730899550 0.473910330 0.495125320 0.869167440 0.368977670 0.593798390 0.935861480 0.044246390 0.035181110 0.342284920 0.914816710 0.916469390 0.622390910 0.730307510 0.831616960 0.097208820 0.845409760 0.873119590 0.194638780 0.746332360 0.700349380 0.390756490 0.634511120 0.651574950 0.287790600 0.330050000 0.817668150 0.229954000 0.475791280 0.832234060 0.176395970 0.492098670 0.554574650 0.143625150 0.344314380 0.540148090 0.195456400 0.956560290 0.241118770 0.849866400 0.156643970 0.133830750 0.813081260 0.541517200 0.008557050 0.820040180 0.223581290 0.757903040 0.682027400 0.741772410 0.263104890 0.772431730 0.836357650 0.140269300 0.357040140 0.495584470 0.618290560 0.490669810 0.569047910 0.029956250 0.350033440 0.380887220 0.773534270 0.925071460 0.282094410 0.079986500 0.227060110 0.243268430 0.672688420 0.259379440 0.882522980 0.630319300 0.510190180 0.047375340 0.159044140 0.589750250 0.864862660 0.832301450 0.361157550 0.593660700 0.960046850 0.685091510 0.441291410 0.067882820 0.920320660 0.156289740 0.801026110 0.813373420 0.300152400 0.781578240 0.549017090 0.839784130 0.375473630 0.733232230 0.649789340 0.142178500 0.754701670 0.773100190 0.012809370 0.414407850 0.884233580 0.286228650 0.349011540 0.468083420 0.691744490 0.622212580 0.518530230 0.599737180 0.341342330 0.508495010 0.954144610 0.231523110 0.590838320 0.062159570 0.498236560 0.242895040 0.719317800 0.961860760 0.499581100 0.764944310 0.010730670 0.412595910 0.135954950 0.170551370 0.157289310 0.993722030 0.244011850 0.179255310 0.553705690 0.186924820 0.260929340 0.790242860 0.357393150 0.966409520 0.733044410 0.589189280 0.849360750 0.526584930 0.401077250 0.044680950 0.201092350 0.440479690 0.031851090 0.063906710 0.709149340 0.794695030 0.815110130 0.496447630 0.971263140 0.876324730 0.259116860 0.193517280 0.991706990 0.584652000 0.335472940 0.079143580 0.531499840 0.206872950 0.131046070 0.848267260 0.110360860 0.448910640 0.451609420 0.010933540 0.360051430 0.495181630 0.012265710 0.490129290 0.548475940 0.955980850 0.905546620 0.921600090 0.999024890 0.935840600 0.053835290 0.877112590 0.864888220 0.033365370 0.014333240 0.082860230 0.955389960 0.915404780 0.065196940 0.854770080 0.897728150 0.165265420 0.954202930 0.753942690 0.454509280 0.123361710 0.704057600 0.430270750 0.253760150 0.796996290 0.339718470 0.195666580 0.542684180 0.420152140 0.210746070 0.553568610 0.434998840 0.069134920 0.497018100 0.317433230 0.124724290 0.472313900 0.291358300 0.648544960 0.411545620 0.164454130 0.650375400 0.490015120 0.203808450 0.538066730 0.247078730 0.191921140 0.629397030 0.302181170 0.308259270 0.692011630 0.165966270 0.283286560 0.506854810 0.641184220 0.474909500 0.910694450 0.756679110 0.485798990 0.829207800 0.698703580 0.602371190 0.885889850 0.644712660 0.397842070 0.696124420 0.546333710 0.399446550 0.797611050 0.520529260 0.463933260 0.674752980 0.582056780 0.599036840 0.017494270 0.714580380 0.639425130 0.053541690 0.635504570 0.568292350 0.147173800 0.642812450 0.780219910 0.985390270 0.495730080 0.876865940 0.916944970 0.580692950 0.866903980 0.080061690 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 ---------------------------------------------------------------------------------------- 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) 0.065095658 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.065095658 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.065095658 0.000000000 0.000000000 1.000000000 Length of vectors 0.065095658 0.065095658 0.065095658 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= 702 number of dos NEDOS = 301 number of ions NIONS = 284 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 512000 max r-space proj IRMAX = 2699 max aug-charges IRDMAX= 2032 dimension x,y,z NGX = 80 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160 support grid NGXF= 160 NGYF= 160 NGZF= 160 ions per type = 150 62 12 24 36 NGX,Y,Z is equivalent to a cutoff of 8.66, 8.66, 8.66 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.32, 17.32, 17.32 a.u. SYSTEM = Optical_PMDA6FPDA_6_geomfrom990 POSCAR = Optical_PMDA6FPDA_6_geomfrom990 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. 25.05 25.05 25.05*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 1.00 14.00 16.00 19.00 Ionic Valenz ZVAL = 4.00 1.00 5.00 6.00 7.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.75 0.73 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1118.0000 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 = 0.36E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.77 86.14 Fermi-wavevector in a.u.,A,eV,Ry = 1.106048 2.090128 16.644592 1.223343 Thomas-Fermi vector in A = 2.242544 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 143 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 : 3625.30 direct lattice vectors reciprocal lattice vectors 15.362007660 0.000000000 0.000000000 0.065095658 0.000000000 0.000000000 0.000000000 15.362007660 0.000000000 0.000000000 0.065095658 0.000000000 0.000000000 0.000000000 15.362007660 0.000000000 0.000000000 0.065095658 length of vectors 15.362007660 15.362007660 15.362007660 0.065095658 0.065095658 0.065095658 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) 0.39340963 0.97863442 0.79655900 0.43915227 0.95907573 0.72028967 0.40155191 0.91152871 0.65318985 0.31082693 0.94352026 0.81413273 0.28009209 0.88280388 0.75301280 0.32345088 0.87140456 0.67426448 0.45644491 0.02508628 0.85541544 0.53351156 0.97704227 0.73452715 0.28301294 0.80008311 0.62451467 0.21124999 0.81276292 0.75783197 0.19421793 0.66984299 0.66976013 0.21638657 0.62850625 0.59145706 0.19837900 0.54149747 0.57753717 0.15018541 0.61928348 0.73260741 0.12958030 0.53121314 0.71592752 0.15428248 0.48934241 0.63816021 0.12601554 0.40040051 0.60173963 0.10857867 0.31083597 0.65331847 0.13308799 0.32365415 0.74590992 0.08047420 0.29970415 0.81218668 0.03123095 0.24547807 0.63489234 0.97894113 0.22781700 0.71511682 0.00011727 0.25505636 0.79578063 0.06511512 0.42272211 0.52375515 0.18237346 0.31891918 0.58776692 0.74650510 0.18962306 0.64002138 0.78986768 0.26860404 0.62749121 0.82570863 0.29117143 0.54683324 0.74413938 0.12393859 0.57792892 0.78483600 0.14483452 0.49952306 0.82167277 0.22641655 0.48272753 0.70592865 0.19108822 0.72749306 0.79477748 0.31303618 0.71432239 0.85282516 0.22643084 0.39002940 0.79512400 0.08929556 0.42127946 0.85120322 0.11094895 0.26981740 0.91857367 0.14381160 0.21755839 0.92848711 0.11453928 0.13182017 0.79653787 0.04729655 0.23455500 0.80549412 0.02106760 0.14854081 0.87079635 0.05377369 0.09462025 0.87559918 0.01834992 0.00002772 0.78438275 0.00740963 0.95694128 0.71839765 0.06700021 0.97681898 0.63771424 0.06613955 0.93507702 0.76541487 0.94523938 0.89246953 0.68581767 0.94515623 0.84867461 0.62144855 0.00704781 0.86800200 0.92668824 0.08220988 0.94057006 0.92765897 0.93060962 0.00196617 0.53254507 0.73968312 0.41229425 0.53411875 0.76698919 0.49850187 0.55533155 0.85376646 0.51982275 0.53728953 0.79662189 0.34373572 0.54556839 0.88293691 0.36499520 0.56064803 0.91206364 0.44940821 0.51636591 0.64564323 0.40632874 0.49863732 0.69144176 0.54919491 0.57674831 0.00901709 0.44138882 0.53912692 0.95625620 0.30517469 0.59161736 0.10751434 0.30349189 0.60107949 0.18982984 0.34161379 0.62489116 0.26127656 0.29019771 0.60803409 0.09918977 0.21409972 0.62952449 0.17078406 0.16403479 0.63864791 0.25308607 0.19997449 0.65330980 0.33142643 0.13776719 0.67953333 0.30878291 0.04155309 0.61661889 0.28219910 0.98056915 0.63666282 0.26806829 0.89318894 0.76448764 0.31980256 0.00894921 0.78455427 0.30788036 0.92116140 0.72117826 0.28094166 0.86188517 0.56192687 0.37731207 0.13548423 0.72640951 0.39056418 0.17775482 0.38862931 0.88438481 0.02759738 0.30425305 0.85034666 0.03145079 0.24065528 0.88787401 0.08523151 0.41204144 0.96250575 0.06619279 0.34798365 0.00084326 0.11700469 0.26655159 0.96245133 0.13116454 0.44325876 0.82627242 0.97073612 0.30080165 0.77259671 0.97139489 0.22460083 0.01048834 0.20550599 0.35601856 0.08053702 0.17085747 0.28623384 0.12804112 0.30670882 0.29965486 0.08354239 0.38481099 0.31961381 0.13051675 0.45935829 0.28967696 0.21897945 0.30734654 0.30903556 0.26343056 0.38426779 0.32692286 0.22150715 0.46389251 0.35037650 0.27510803 0.54688941 0.38338002 0.36785097 0.52650675 0.44888629 0.38169766 0.46415474 0.48769300 0.46283954 0.45397149 0.35977542 0.43874684 0.57820102 0.39606194 0.52089874 0.56720081 0.46022999 0.53401817 0.50489350 0.27188068 0.27765744 0.61349006 0.43082834 0.23230863 0.59739869 0.13343677 0.69778518 0.35957350 0.10544966 0.62934243 0.30630260 0.02602401 0.58722772 0.32022977 0.08834126 0.72541543 0.43287741 0.01158104 0.68031260 0.44867955 0.97991430 0.61560986 0.39333896 0.21892017 0.72916711 0.32867208 0.17642792 0.61074302 0.24203467 0.89650786 0.58301180 0.43085649 0.95355288 0.68745777 0.52521679 0.81193172 0.61730160 0.56897548 0.73837119 0.56886995 0.54496854 0.67430876 0.54909140 0.60619195 0.81408697 0.65236671 0.65325062 0.74924345 0.63249542 0.71316532 0.67996743 0.57608876 0.69338446 0.62066387 0.53803248 0.76656092 0.54352850 0.59515314 0.79687196 0.54246749 0.68286286 0.77501540 0.47972624 0.73811525 0.80931627 0.47675978 0.56341987 0.85106707 0.41590729 0.61909194 0.88901750 0.42030986 0.70809824 0.87131224 0.58363714 0.44936252 0.73481924 0.67985651 0.52416881 0.84858645 0.99599229 0.01666040 0.56114553 0.02418997 0.05294346 0.48248605 0.01737233 0.01004973 0.40299547 0.94302857 0.94235612 0.56269061 0.92417307 0.90665914 0.48093761 0.96695038 0.93494502 0.40563793 0.02555118 0.07801214 0.63119598 0.04329034 0.14614888 0.49762671 0.93828618 0.88063066 0.33116899 0.85357445 0.84537046 0.45260749 0.80204288 0.79552926 0.30295669 0.79676635 0.82804290 0.21802175 0.73013963 0.80355684 0.16213603 0.74332277 0.73002422 0.32664747 0.67824531 0.70380413 0.26846911 0.66620902 0.74376434 0.18736979 0.59393783 0.71359460 0.12283944 0.50028108 0.69475916 0.15855305 0.44918161 0.76688920 0.18054450 0.36497478 0.75950205 0.21115414 0.45867294 0.61367279 0.16215497 0.37322197 0.60457782 0.19215030 0.32633817 0.67767896 0.21935638 0.57859161 0.78280771 0.04791731 0.63208631 0.62982982 0.08338326 0.43385506 0.89828005 0.59169788 0.27628467 0.95776100 0.87442785 0.21933413 0.51399760 0.51600157 0.25031800 0.66464572 0.54112833 0.13070629 0.64802839 0.79452166 0.09244594 0.49635280 0.76529232 0.09980254 0.31379582 0.87922895 0.19308915 0.35797232 0.76058272 0.98668917 0.27739613 0.58939313 0.91930339 0.19066701 0.70506595 0.85492158 0.35463076 0.53478770 0.71176819 0.06194051 0.58994948 0.98265897 0.14123667 0.09465154 0.96310826 0.19272910 0.24314805 0.74593607 0.01804851 0.27400255 0.75884378 0.97442601 0.12274283 0.58857104 0.11382625 0.95240469 0.73119695 0.11749118 0.02481012 0.81290612 0.89603032 0.87395431 0.67488243 0.89656218 0.79842113 0.56694543 0.87604909 0.58625254 0.53132486 0.77434892 0.27791357 0.63143758 0.32411723 0.32222232 0.59034757 0.19860037 0.41112579 0.60345599 0.03671608 0.18184559 0.63829753 0.16146553 0.09456976 0.58517392 0.24717887 0.84944722 0.54918539 0.27202799 0.99986754 0.81796607 0.33894310 0.05098926 0.85053513 0.32064672 0.89898765 0.17576383 0.85981225 0.09203481 0.47629525 0.99122929 0.05975485 0.24556344 0.02302861 0.57293856 0.29797907 0.01253599 0.38799712 0.27911789 0.25557299 0.24742110 0.31064480 0.33432605 0.38229731 0.53815338 0.47097490 0.40512790 0.47134447 0.32843725 0.42297444 0.31312646 0.43252581 0.63074087 0.37568475 0.57405375 0.60906368 0.00280679 0.53432712 0.27893136 0.11273879 0.77656293 0.47558547 0.62075058 0.50869163 0.58367804 0.73246470 0.54293413 0.47941848 0.86761105 0.69379621 0.67328279 0.75650427 0.66004980 0.77791164 0.48014121 0.80615190 0.79061027 0.59113979 0.70951208 0.73089955 0.47391033 0.49512532 0.86916744 0.36897767 0.59379839 0.93586148 0.04424639 0.03518111 0.34228492 0.91481671 0.91646939 0.62239091 0.73030751 0.83161696 0.09720882 0.84540976 0.87311959 0.19463878 0.74633236 0.70034938 0.39075649 0.63451112 0.65157495 0.28779060 0.33005000 0.81766815 0.22995400 0.47579128 0.83223406 0.17639597 0.49209867 0.55457465 0.14362515 0.34431438 0.54014809 0.19545640 0.95656029 0.24111877 0.84986640 0.15664397 0.13383075 0.81308126 0.54151720 0.00855705 0.82004018 0.22358129 0.75790304 0.68202740 0.74177241 0.26310489 0.77243173 0.83635765 0.14026930 0.35704014 0.49558447 0.61829056 0.49066981 0.56904791 0.02995625 0.35003344 0.38088722 0.77353427 0.92507146 0.28209441 0.07998650 0.22706011 0.24326843 0.67268842 0.25937944 0.88252298 0.63031930 0.51019018 0.04737534 0.15904414 0.58975025 0.86486266 0.83230145 0.36115755 0.59366070 0.96004685 0.68509151 0.44129141 0.06788282 0.92032066 0.15628974 0.80102611 0.81337342 0.30015240 0.78157824 0.54901709 0.83978413 0.37547363 0.73323223 0.64978934 0.14217850 0.75470167 0.77310019 0.01280937 0.41440785 0.88423358 0.28622865 0.34901154 0.46808342 0.69174449 0.62221258 0.51853023 0.59973718 0.34134233 0.50849501 0.95414461 0.23152311 0.59083832 0.06215957 0.49823656 0.24289504 0.71931780 0.96186076 0.49958110 0.76494431 0.01073067 0.41259591 0.13595495 0.17055137 0.15728931 0.99372203 0.24401185 0.17925531 0.55370569 0.18692482 0.26092934 0.79024286 0.35739315 0.96640952 0.73304441 0.58918928 0.84936075 0.52658493 0.40107725 0.04468095 0.20109235 0.44047969 0.03185109 0.06390671 0.70914934 0.79469503 0.81511013 0.49644763 0.97126314 0.87632473 0.25911686 0.19351728 0.99170699 0.58465200 0.33547294 0.07914358 0.53149984 0.20687295 0.13104607 0.84826726 0.11036086 0.44891064 0.45160942 0.01093354 0.36005143 0.49518163 0.01226571 0.49012929 0.54847594 0.95598085 0.90554662 0.92160009 0.99902489 0.93584060 0.05383529 0.87711259 0.86488822 0.03336537 0.01433324 0.08286023 0.95538996 0.91540478 0.06519694 0.85477008 0.89772815 0.16526542 0.95420293 0.75394269 0.45450928 0.12336171 0.70405760 0.43027075 0.25376015 0.79699629 0.33971847 0.19566658 0.54268418 0.42015214 0.21074607 0.55356861 0.43499884 0.06913492 0.49701810 0.31743323 0.12472429 0.47231390 0.29135830 0.64854496 0.41154562 0.16445413 0.65037540 0.49001512 0.20380845 0.53806673 0.24707873 0.19192114 0.62939703 0.30218117 0.30825927 0.69201163 0.16596627 0.28328656 0.50685481 0.64118422 0.47490950 0.91069445 0.75667911 0.48579899 0.82920780 0.69870358 0.60237119 0.88588985 0.64471266 0.39784207 0.69612442 0.54633371 0.39944655 0.79761105 0.52052926 0.46393326 0.67475298 0.58205678 0.59903684 0.01749427 0.71458038 0.63942513 0.05354169 0.63550457 0.56829235 0.14717380 0.64281245 0.78021991 0.98539027 0.49573008 0.87686594 0.91694497 0.58069295 0.86690398 0.08006169 position of ions in cartesian coordinates (Angst): 6.04356175 15.03378946 12.23674546 6.74626054 14.73332871 11.06509543 6.16864352 14.00291103 10.03430748 4.77492568 14.49436546 12.50671323 4.30277683 13.56163997 11.56778840 4.96885490 13.38652353 10.35805611 7.01191020 0.38537563 13.14089854 8.19580867 15.00933084 11.28381170 4.34764695 12.29088286 9.59379914 3.24522396 12.48567020 11.64182053 2.98357733 10.29013314 10.28886025 3.32413215 9.65511783 9.08596789 3.04749972 8.31848828 8.87213043 2.30714942 9.51343756 11.25432064 1.99061356 8.16050033 10.99808405 2.37008864 7.51728185 9.80342203 1.93585169 6.15095570 9.24392881 1.66798636 4.77506455 10.03628334 2.04449872 4.97197753 11.45867390 1.23624528 4.60405745 12.47681800 0.47977009 3.77103599 9.75322099 15.03850114 3.49972650 10.98563007 0.00180150 3.91817776 12.22478813 1.00029897 6.49386029 8.04593063 2.80162249 4.89923889 9.02927993 11.46781706 2.91299090 9.83201334 12.13395335 4.12629732 9.63952477 12.68454230 4.47297774 8.40045642 11.43147486 1.90394557 8.87814850 12.05665664 2.22494901 7.67367707 12.62254339 3.47821278 7.41566401 10.84448133 2.93549870 11.17575396 12.20937774 4.80886420 10.97342603 13.10110664 3.47843230 5.99163463 12.21470098 1.37175908 6.47169829 13.07619039 1.70439862 4.14493697 14.11113575 2.20923490 3.34213365 14.26342610 1.75955330 2.02502246 12.23642086 0.72656996 3.60323571 12.37400684 0.32364063 2.28188506 13.37718020 0.82607184 1.45355701 13.45096131 0.28189161 0.00042583 12.04969381 0.11382679 14.70053927 11.03603020 1.02925774 15.00590065 9.79657104 1.01603627 14.36466034 11.75830910 14.52077460 13.71012376 10.53553630 14.51949725 13.03734586 9.54669739 0.10826851 13.33425337 14.23579184 1.26290881 14.44904447 14.25070420 14.29603211 0.03020432 8.18096144 11.36301776 6.33366743 8.20513633 11.78249381 7.65798955 8.53100752 13.11556690 7.98552107 8.25384588 12.23771158 5.28047076 8.38102579 13.56368357 5.60705906 8.61267933 14.01112862 6.90381236 7.93241706 9.91837624 6.24202522 7.66007033 10.62193361 8.43673641 8.86001196 0.13852061 6.78061843 8.28207187 14.69001507 4.68809593 9.08843042 1.65163611 4.66224474 9.23378773 2.91616746 5.24787366 9.59958279 4.01373252 4.45801944 9.34062435 1.52375401 3.28900154 9.67076004 2.62358604 2.51990370 9.81091409 3.88791015 3.07200965 10.03615015 5.09137536 2.11638063 10.43899622 4.74352543 0.63833889 9.47250411 4.33514474 15.06351079 9.78041912 4.11806712 13.72117534 11.74406498 4.91280938 0.13747783 12.05232871 4.72966045 14.15088848 11.07874595 4.31582793 13.24028658 8.63232488 5.79627091 2.08130978 11.15910846 5.99984992 2.73067091 5.97012644 13.58592623 0.42395116 4.67393768 13.06303190 0.48314728 3.69694825 13.63952734 1.30932711 6.32978376 14.78602070 1.01685415 5.34572750 0.01295417 1.79742694 4.09476757 14.78518470 2.01495067 6.80934447 12.69320325 14.91245571 4.62091725 11.86863658 14.92257574 3.45031967 0.16112196 3.15698459 5.46915985 1.23721032 2.62471376 4.39712644 1.96696867 4.71166324 4.60330025 1.28337884 5.91146938 4.90990980 2.00499931 7.05666557 4.45001968 3.36396399 4.72145990 4.74740664 4.04682228 5.90312473 5.02219148 3.40279454 7.12632029 5.38248648 4.22621166 8.40131931 5.88948680 5.65092942 8.08820073 6.89579463 5.86364238 7.13034867 7.49194360 7.11014456 6.97391351 5.52687276 6.74003232 8.88232850 6.08430656 8.00205043 8.71334319 7.07005663 8.20359122 7.75617781 4.17663309 4.26537572 9.42443900 6.61838826 3.56872695 9.17724325 2.04985668 10.71938128 5.52377086 1.61991848 9.66796323 4.70542289 0.39978104 9.02099673 4.91937218 1.35709911 11.14383739 6.64986609 0.17790803 10.45096737 6.89261868 15.05345098 9.45700338 6.04247612 3.36305333 11.20147073 5.04906301 2.71028706 9.38223895 3.71813845 13.77216061 8.95623174 6.61882070 14.64848665 10.56073153 8.06838435 12.47290130 9.48299191 8.74060568 11.34286388 8.73898453 8.37181089 10.35873634 8.43514629 9.31232538 12.50601027 10.02166240 10.03524103 11.50988362 9.71639949 10.95565111 10.44566487 8.84987994 10.65177739 9.53464313 8.26525908 11.77591472 8.34968898 9.14274710 12.24155315 8.33338974 10.49014449 11.90579251 7.36955817 11.33893212 12.43272274 7.32398739 8.65526036 13.07409885 6.38917097 9.51049512 13.65709364 6.45680329 10.87781059 13.38510531 8.96583822 6.90311047 11.28829879 10.44396091 8.05228527 13.03599155 15.30044119 0.25593719 8.62032193 0.37160650 0.81331784 7.41195440 0.26687387 0.15438403 6.19081950 14.48681212 14.47648193 8.64405746 14.19715378 13.92810465 7.38816725 14.85429914 14.36263256 6.23141299 0.39251742 1.19842309 9.69643748 0.66502653 2.24514021 7.64454533 14.41395948 13.52825494 5.08742056 13.11261724 12.98658748 6.95295973 12.32098887 12.22092659 4.65402299 12.23993077 12.72040137 3.34925179 11.21641059 12.34424633 2.49073493 11.41893009 11.21463766 5.01796094 10.41920965 10.81184444 4.12422452 10.23430807 11.42571349 2.87837615 9.12407749 10.96224571 1.88706042 7.68532178 10.67289554 2.43569317 6.90033133 11.78095776 2.77352599 5.60674537 11.66747631 3.24375152 7.04613722 9.42724610 2.49102589 5.73343876 9.28752910 2.95181438 5.01320947 10.41050937 3.36975439 8.88832874 12.02549804 0.73610608 9.71011474 9.67545052 1.28093428 6.66488476 13.79938501 9.08966736 4.24428722 14.71313182 13.43296733 3.36941259 7.89603507 7.92682007 3.84538703 10.21029264 8.31281755 2.00791103 9.95501709 12.20544783 1.42015524 7.62497552 11.75642648 1.53316738 4.82053379 13.50672186 2.96623700 5.49917352 11.68407757 15.15752659 4.26136147 9.05426178 14.12234572 2.92902807 10.83122852 13.13331186 5.44784045 8.21541274 10.93418839 0.95153059 9.06280843 15.09561462 2.16967881 1.45403768 14.79527647 2.96070591 3.73524221 11.45907562 0.27726135 4.20922927 11.65736396 14.96913983 1.88557629 9.04163282 1.74859972 14.63084814 11.23265315 1.80490041 0.38113325 12.48787004 13.76482464 13.42569280 10.36754906 13.77299508 12.26535151 8.70942004 13.45787283 9.00601601 8.16221657 11.89555404 4.26931039 9.70014894 4.97909137 4.94998175 9.06892389 3.05090041 6.31571754 9.27029554 0.56403270 2.79351335 9.80553155 2.48043471 1.45278138 8.98944624 3.79716369 13.04921470 8.43659017 4.17889607 15.35997281 12.56560103 5.20684650 0.78329740 13.06592718 4.92577737 13.81025517 2.70008530 13.20844237 1.41383946 7.31685128 15.22727195 0.91795446 3.77234745 0.35376568 8.80148655 4.57755676 0.19257797 5.96041473 4.28781116 3.92611423 3.80088483 4.77212780 5.13591934 5.87285420 8.26711635 7.23512002 6.22357790 7.24079736 5.04545555 6.49773659 4.81025108 6.64446481 9.68944608 5.77127201 8.81861810 9.35644092 0.04311793 8.20833731 4.28494569 1.73189416 11.92956568 7.30594763 9.53597516 7.81452472 8.96646652 11.25212833 8.34055826 7.36483036 13.32824760 10.65810269 10.34297538 11.62142439 10.13969008 11.95028457 7.37593295 12.38411166 12.14536102 9.08109398 10.89953001 11.22808449 7.28021412 7.60611896 13.35215687 5.66823779 9.12193542 14.37671122 0.67971338 0.54045248 5.25818356 14.05342131 14.07880979 9.56117393 11.21898956 12.77530611 1.49332264 12.98719121 13.41286983 2.99004243 11.46516343 10.75877254 6.00280419 9.74736469 10.00949937 4.42104140 5.07023063 12.56102438 3.53255511 7.30910929 12.78478600 2.70979624 7.55962354 8.51938002 2.20637065 5.28936014 8.29775910 3.00260271 14.69468650 3.70406839 13.05565415 2.40636587 2.05590901 12.49056054 8.31879137 0.13145347 12.59746353 3.43465749 11.64291231 10.47731014 11.39511344 4.04181934 11.86610215 12.84813263 2.15481806 5.48485337 7.61317242 9.49818432 7.53767338 8.74171835 0.46018814 5.37721639 5.85119239 11.88303938 14.21095485 4.33353649 1.22875323 3.48809915 3.73709149 10.33384466 3.98458894 13.55732478 9.68296991 7.83754545 0.72778034 2.44323730 9.05974786 13.28602681 12.78582125 5.54810505 9.11982022 14.74824706 10.52438102 6.77912202 1.04281640 14.13797303 2.40092418 12.30536924 12.49504871 4.61094347 12.00661091 8.43400474 12.90077024 5.76802878 11.26391913 9.98206882 2.18414721 11.59373284 11.87637104 0.19677764 6.36613657 13.58360303 4.39704671 5.36151795 7.19070108 10.62658415 9.55843442 7.96566537 9.21316715 5.24370349 7.81150424 14.65757681 3.55665979 9.07646280 0.95489579 7.65391385 3.73135547 11.05016555 14.77611236 7.67456868 11.75108035 0.16484463 6.33830153 2.08854098 2.62001145 2.41627959 15.26556544 3.74851191 2.75372145 8.50603105 2.87154052 4.00839852 12.13971687 5.49027631 14.84599045 11.26103384 9.05113023 13.04788635 8.08940173 6.16135179 0.68638910 3.08918222 6.76665237 0.48929669 0.98173537 10.89395759 12.20811114 12.52172806 7.62643229 14.92055180 13.46210721 3.98055519 2.97281394 15.23461038 8.98142850 5.15353787 1.21580428 8.16490461 3.17798384 2.01313073 13.03108815 1.69536438 6.89616869 6.93762737 0.16796113 5.53111283 7.60698399 0.18842593 7.52936991 8.42569159 14.68578514 13.91101411 14.15762764 15.34702801 14.37639047 0.82701814 13.47421033 13.28641946 0.51255907 0.22018734 1.27289949 14.67670788 14.06245524 1.00155589 13.13098452 13.79090672 2.53880865 14.65847272 11.58207338 6.98217504 1.89508353 10.81573824 6.60982256 3.89826537 12.24346311 5.21875774 3.00583150 8.33671853 6.45438039 3.23748274 8.50392523 6.68245551 1.06205117 7.63519586 4.87641171 1.91601550 7.25568975 4.47584844 9.96295264 6.32216697 2.52634560 9.99107188 7.52761603 3.13090697 8.26578523 3.79562534 2.94829402 9.66880200 4.64210945 4.73548127 10.63068796 2.54957511 4.35185030 7.78630747 9.84987690 7.29556338 13.99009512 11.62411028 7.46284781 12.73829658 10.73348975 9.25363083 13.60904666 9.90408082 6.11165293 10.69386867 8.39278264 6.13630096 12.25290706 7.99637448 7.12694629 10.36556045 8.94156071 9.20240852 0.26874711 10.97738927 9.82285375 0.82250785 9.76262607 8.73011143 2.26088504 9.87488978 11.98574423 15.13757288 7.61540929 13.47042129 14.08611565 8.92060955 13.31738558 1.22990830 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 65795 maximum and minimum number of plane-waves per node : 65795 65795 maximum number of plane-waves: 65795 maximum index in each direction: IXMAX= 25 IYMAX= 25 IZMAX= 25 IXMIN= -25 IYMIN= -25 IZMIN= -25 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 108 to avoid them WARNING: aliasing errors must be expected set NGY to 108 to avoid them WARNING: aliasing errors must be expected set NGZ to 108 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 504160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37991. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 872. kBytes wavefun : 254157. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 51 NGY = 51 NGZ = 51 (NGX =160 NGY =160 NGZ =160) gives a total of 132651 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1118.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2589 Maximum index for augmentation-charges 705 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.115 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1404 total energy-change (2. order) : 0.7086880E+04 (-0.4856831E+05) number of electron 1118.0000000 magnetization augmentation part 1118.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -52450.04697004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4364.30450463 PAW double counting = 46598.47806275 -46925.55612052 entropy T*S EENTRO = 0.02774674 eigenvalues EBANDS = -4109.98470789 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7086.87983964 eV energy without entropy = 7086.85209290 energy(sigma->0) = 7086.87059072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1791 total energy-change (2. order) :-0.8400189E+04 (-0.8111562E+04) number of electron 1118.0000000 magnetization augmentation part 1118.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -52450.04697004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4364.30450463 PAW double counting = 46598.47806275 -46925.55612052 entropy T*S EENTRO = 0.06221098 eigenvalues EBANDS = -12510.20806815 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1313.30905638 eV energy without entropy = -1313.37126737 energy(sigma->0) = -1313.32979338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) :-0.7877082E+03 (-0.7797000E+03) number of electron 1118.0000000 magnetization augmentation part 1118.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -52450.04697004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4364.30450463 PAW double counting = 46598.47806275 -46925.55612052 entropy T*S EENTRO = 0.08005013 eigenvalues EBANDS = -13297.93415487 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2101.01730396 eV energy without entropy = -2101.09735409 energy(sigma->0) = -2101.04398733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1710 total energy-change (2. order) :-0.1937650E+02 (-0.1929522E+02) number of electron 1118.0000000 magnetization augmentation part 1118.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -52450.04697004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4364.30450463 PAW double counting = 46598.47806275 -46925.55612052 entropy T*S EENTRO = 0.07997376 eigenvalues EBANDS = -13317.31058205 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2120.39380751 eV energy without entropy = -2120.47378127 energy(sigma->0) = -2120.42046543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1719 total energy-change (2. order) :-0.6194818E+00 (-0.6184601E+00) number of electron 1117.9999976 magnetization augmentation part 84.7040445 magnetization Broyden mixing: rms(total) = 0.73532E+01 rms(broyden)= 0.73430E+01 rms(prec ) = 0.82271E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -52450.04697004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4364.30450463 PAW double counting = 46598.47806275 -46925.55612052 entropy T*S EENTRO = 0.08001565 eigenvalues EBANDS = -13317.93010579 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2121.01328936 eV energy without entropy = -2121.09330501 energy(sigma->0) = -2121.03996124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) : 0.1209066E+03 (-0.2503131E+02) number of electron 1117.9999987 magnetization augmentation part 78.6304677 magnetization Broyden mixing: rms(total) = 0.40013E+01 rms(broyden)= 0.39990E+01 rms(prec ) = 0.43283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 1.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -53720.02489100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4447.51712941 PAW double counting = 65337.23224093 -65688.86358873 entropy T*S EENTRO = 0.01221804 eigenvalues EBANDS = -11985.63711472 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2000.10668212 eV energy without entropy = -2000.11890015 energy(sigma->0) = -2000.11075480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1665 total energy-change (2. order) : 0.2174049E+02 (-0.7533548E+01) number of electron 1117.9999983 magnetization augmentation part 79.0299658 magnetization Broyden mixing: rms(total) = 0.18861E+01 rms(broyden)= 0.18857E+01 rms(prec ) = 0.19882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 0.9701 2.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54327.51156985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4484.26889091 PAW double counting = 84168.01121240 -84517.55138813 entropy T*S EENTRO = 0.01162081 eigenvalues EBANDS = -11395.25228472 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1978.36619463 eV energy without entropy = -1978.37781543 energy(sigma->0) = -1978.37006823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) : 0.1864166E+01 (-0.1773228E+01) number of electron 1117.9999981 magnetization augmentation part 78.7491540 magnetization Broyden mixing: rms(total) = 0.71053E+00 rms(broyden)= 0.71026E+00 rms(prec ) = 0.75034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 2.3623 1.0159 1.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54672.91572119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4507.44073980 PAW double counting = 98898.94829589 -99249.09198813 entropy T*S EENTRO = 0.01162542 eigenvalues EBANDS = -11070.55230483 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.50202909 eV energy without entropy = -1976.51365451 energy(sigma->0) = -1976.50590423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1638 total energy-change (2. order) : 0.1417810E+00 (-0.1779977E+00) number of electron 1117.9999982 magnetization augmentation part 78.4722747 magnetization Broyden mixing: rms(total) = 0.24744E+00 rms(broyden)= 0.24722E+00 rms(prec ) = 0.27723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 2.3537 0.9503 0.9503 1.7330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54766.50822842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4513.88484772 PAW double counting = 104222.14511964 -104572.09683859 entropy T*S EENTRO = 0.01162979 eigenvalues EBANDS = -10983.45410220 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.36024809 eV energy without entropy = -1976.37187789 energy(sigma->0) = -1976.36412469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) : 0.2405992E-01 (-0.5737902E-01) number of electron 1117.9999982 magnetization augmentation part 78.5721149 magnetization Broyden mixing: rms(total) = 0.70749E-01 rms(broyden)= 0.70626E-01 rms(prec ) = 0.96618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.3366 1.7102 0.9770 0.9679 0.9679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54771.50949107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4513.61819482 PAW double counting = 105072.88243352 -105422.34660375 entropy T*S EENTRO = 0.01163950 eigenvalues EBANDS = -10978.64968516 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33618817 eV energy without entropy = -1976.34782768 energy(sigma->0) = -1976.34006801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1602 total energy-change (2. order) : 0.3621549E-02 (-0.6109538E-02) number of electron 1117.9999982 magnetization augmentation part 78.5638769 magnetization Broyden mixing: rms(total) = 0.42248E-01 rms(broyden)= 0.42231E-01 rms(prec ) = 0.65037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.1456 2.0908 1.2255 1.2255 0.9618 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54780.17970692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4513.84619349 PAW double counting = 105091.30093166 -105440.70677228 entropy T*S EENTRO = 0.01162866 eigenvalues EBANDS = -10970.26216519 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33256663 eV energy without entropy = -1976.34419529 energy(sigma->0) = -1976.33644285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.3370978E-02 (-0.2610526E-02) number of electron 1117.9999982 magnetization augmentation part 78.5779871 magnetization Broyden mixing: rms(total) = 0.21746E-01 rms(broyden)= 0.21729E-01 rms(prec ) = 0.38614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 2.3069 2.3069 1.4430 1.0477 1.0477 0.9979 0.9979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54793.44331161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.10255094 PAW double counting = 105041.94058229 -105391.20753802 entropy T*S EENTRO = 0.01162417 eigenvalues EBANDS = -10957.39042739 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.32919565 eV energy without entropy = -1976.34081982 energy(sigma->0) = -1976.33307037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1674 total energy-change (2. order) : 0.2408122E-02 (-0.6731296E-03) number of electron 1117.9999982 magnetization augmentation part 78.5774103 magnetization Broyden mixing: rms(total) = 0.11553E-01 rms(broyden)= 0.11543E-01 rms(prec ) = 0.23641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 2.7665 2.5635 1.2974 1.2974 1.3012 0.9818 0.9674 0.9674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54805.28983908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.42539320 PAW double counting = 105033.83627628 -105383.15326849 entropy T*S EENTRO = 0.01162716 eigenvalues EBANDS = -10945.81430055 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.32678753 eV energy without entropy = -1976.33841468 energy(sigma->0) = -1976.33066324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1620 total energy-change (2. order) :-0.5041780E-03 (-0.3626219E-03) number of electron 1117.9999982 magnetization augmentation part 78.5683481 magnetization Broyden mixing: rms(total) = 0.82391E-02 rms(broyden)= 0.82322E-02 rms(prec ) = 0.14189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 3.1926 2.4521 1.5856 1.5856 0.9483 0.9781 0.9781 1.0641 1.0641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54816.21840203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.67712735 PAW double counting = 105005.15540357 -105354.50607106 entropy T*S EENTRO = 0.01162866 eigenvalues EBANDS = -10935.10430215 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.32729170 eV energy without entropy = -1976.33892037 energy(sigma->0) = -1976.33116793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.1817041E-02 (-0.2059326E-03) number of electron 1117.9999982 magnetization augmentation part 78.5715133 magnetization Broyden mixing: rms(total) = 0.55934E-02 rms(broyden)= 0.55871E-02 rms(prec ) = 0.90858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 3.4922 2.4387 1.8696 1.2083 1.2083 1.1243 1.1243 0.9760 0.9760 0.7156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54820.21914582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.70587475 PAW double counting = 104988.75814356 -105338.08736905 entropy T*S EENTRO = 0.01162877 eigenvalues EBANDS = -10931.15556492 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.32910875 eV energy without entropy = -1976.34073752 energy(sigma->0) = -1976.33298500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1629 total energy-change (2. order) :-0.1341654E-02 (-0.4812172E-04) number of electron 1117.9999982 magnetization augmentation part 78.5731743 magnetization Broyden mixing: rms(total) = 0.37901E-02 rms(broyden)= 0.37883E-02 rms(prec ) = 0.59581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 4.2097 2.3595 2.3595 1.5931 1.0857 1.0857 0.9882 0.9882 1.0994 1.0994 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54822.32863290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.70236166 PAW double counting = 104975.51826398 -105324.85051423 entropy T*S EENTRO = 0.01162843 eigenvalues EBANDS = -10929.04088129 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33045040 eV energy without entropy = -1976.34207882 energy(sigma->0) = -1976.33432654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1611 total energy-change (2. order) :-0.1150836E-02 (-0.1904653E-04) number of electron 1117.9999982 magnetization augmentation part 78.5719626 magnetization Broyden mixing: rms(total) = 0.18963E-02 rms(broyden)= 0.18950E-02 rms(prec ) = 0.30024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6801 4.9899 2.6132 2.4638 1.7963 1.1911 1.1911 0.9976 0.9976 0.9790 0.9790 0.9813 0.9813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54824.22281954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.70163333 PAW double counting = 104977.81406088 -105327.15464706 entropy T*S EENTRO = 0.01162866 eigenvalues EBANDS = -10927.13878146 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33160124 eV energy without entropy = -1976.34322989 energy(sigma->0) = -1976.33547745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1593 total energy-change (2. order) :-0.3934341E-03 (-0.1472569E-04) number of electron 1117.9999982 magnetization augmentation part 78.5709358 magnetization Broyden mixing: rms(total) = 0.13651E-02 rms(broyden)= 0.13637E-02 rms(prec ) = 0.19014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7052 5.5225 2.8682 2.4634 1.7907 1.3374 1.3374 1.0849 1.0849 0.9450 0.9450 0.9281 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54824.86230673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.69235838 PAW double counting = 104982.64978154 -105331.99178522 entropy T*S EENTRO = 0.01162901 eigenvalues EBANDS = -10926.48899562 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33199467 eV energy without entropy = -1976.34362368 energy(sigma->0) = -1976.33587101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1323 total energy-change (2. order) :-0.1041455E-03 (-0.2579026E-05) number of electron 1117.9999982 magnetization augmentation part 78.5716916 magnetization Broyden mixing: rms(total) = 0.56799E-03 rms(broyden)= 0.56733E-03 rms(prec ) = 0.96967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7445 6.1130 3.1011 2.4216 1.9480 1.5993 1.1157 1.1157 0.9637 0.9637 1.0943 1.0943 0.8826 1.0048 1.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54824.97320968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.68336738 PAW double counting = 104984.34177893 -105333.67881283 entropy T*S EENTRO = 0.01162910 eigenvalues EBANDS = -10926.37417568 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33209882 eV energy without entropy = -1976.34372791 energy(sigma->0) = -1976.33597518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1062 total energy-change (2. order) :-0.4950237E-04 (-0.1170297E-05) number of electron 1117.9999982 magnetization augmentation part 78.5719119 magnetization Broyden mixing: rms(total) = 0.52321E-03 rms(broyden)= 0.52299E-03 rms(prec ) = 0.73188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7844 6.5699 3.3182 2.4681 2.3445 1.6937 1.0692 1.0692 1.2391 1.2391 0.9574 0.9574 0.9568 0.9568 0.9636 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54825.14030423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.68248294 PAW double counting = 104984.40358143 -105333.74037432 entropy T*S EENTRO = 0.01162917 eigenvalues EBANDS = -10926.20648728 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33214832 eV energy without entropy = -1976.34377749 energy(sigma->0) = -1976.33602471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1026 total energy-change (2. order) :-0.1534141E-04 (-0.4259010E-06) number of electron 1117.9999982 magnetization augmentation part 78.5717805 magnetization Broyden mixing: rms(total) = 0.22175E-03 rms(broyden)= 0.22156E-03 rms(prec ) = 0.35701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7921 6.7055 3.5360 2.5788 2.4396 1.5876 1.5876 1.1152 1.1152 1.1369 1.1369 0.9564 0.9564 0.9904 0.9904 0.8857 0.9548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54825.25887663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.68575727 PAW double counting = 104985.17698126 -105334.51555806 entropy T*S EENTRO = 0.01162927 eigenvalues EBANDS = -10926.08942073 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33216366 eV energy without entropy = -1976.34379293 energy(sigma->0) = -1976.33604008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.5311122E-05 (-0.4012902E-06) number of electron 1117.9999982 magnetization augmentation part 78.5717805 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1526.27520157 Ewald energy TEWEN = -2047.58290893 -Hartree energ DENC = -54825.32743918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4514.68808155 PAW double counting = 104985.16308081 -105334.50312275 entropy T*S EENTRO = 0.01162935 eigenvalues EBANDS = -10926.02172272 atomic energy EATOM = 60130.96503131 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1976.33216897 eV energy without entropy = -1976.34379832 energy(sigma->0) = -1976.33604542 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7089 0.7215 0.7167 (the norm of the test charge is 1.0000) 1 -55.4438 2 -55.4022 3 -55.2132 4 -55.3370 5 -55.4265 6 -55.3323 7 -57.4687 8 -57.3536 9 -57.3383 10 -57.3995 11 -55.7288 12 -54.2650 13 -54.4104 14 -54.4245 15 -54.5311 16 -55.0032 17 -56.2702 18 -55.8743 19 -54.5153 20 -54.3248 21 -55.9905 22 -54.4617 23 -54.1983 24 -60.3537 25 -57.5207 26 -55.3683 27 -55.4590 28 -55.3387 29 -55.1988 30 -55.4036 31 -55.4766 32 -57.2784 33 -57.3400 34 -57.3691 35 -57.4243 36 -55.6441 37 -54.4417 38 -54.4895 39 -54.4052 40 -54.4355 41 -54.9454 42 -56.0912 43 -54.8988 44 -54.3942 45 -54.3375 46 -54.4053 47 -54.3660 48 -55.5640 49 -60.2028 50 -60.1164 51 -55.3506 52 -55.5261 53 -55.2802 54 -55.0385 55 -55.3175 56 -55.5299 57 -57.4057 58 -57.6290 59 -57.6246 60 -57.4778 61 -55.7564 62 -54.5707 63 -54.5412 64 -54.4163 65 -54.3684 66 -54.9478 67 -56.1305 68 -54.9849 69 -54.3845 70 -54.3645 71 -54.3949 72 -54.4024 73 -55.5315 74 -60.1765 75 -60.0919 76 -55.4695 77 -55.4122 78 -55.2621 79 -55.1774 80 -55.3249 81 -55.4093 82 -58.9988 83 -57.2230 84 -57.4239 85 -57.2875 86 -55.9937 87 -55.0517 88 -56.9549 89 -54.7918 90 -54.9294 91 -55.5622 92 -56.4166 93 -55.1145 94 -54.6453 95 -54.5935 96 -54.5626 97 -54.4872 98 -55.7661 99 -59.1406 100 -60.3020 101 -55.3866 102 -55.4318 103 -55.3044 104 -55.2606 105 -55.3869 106 -55.4191 107 -57.3259 108 -57.3703 109 -57.4261 110 -57.3807 111 -55.6115 112 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8.88233 -0.011064 0.024407 0.013956 6.08431 8.00205 8.71334 -0.000580 0.020945 -0.007802 7.07006 8.20359 7.75618 -0.008263 -0.004243 0.015511 4.17663 4.26538 9.42444 -0.090727 -0.072524 0.038134 6.61839 3.56873 9.17724 -0.047384 0.007767 0.027685 2.04986 10.71938 5.52377 -0.001370 0.004145 0.021142 1.61992 9.66796 4.70542 -0.020179 -0.000716 0.012811 0.39978 9.02100 4.91937 0.005360 -0.011830 -0.003488 1.35710 11.14384 6.64987 -0.008489 -0.006194 0.015952 0.17791 10.45097 6.89262 -0.005557 0.015114 0.003503 15.05345 9.45700 6.04248 -0.000947 -0.018831 -0.017678 3.36305 11.20147 5.04906 -0.005690 -0.016300 0.002716 2.71029 9.38224 3.71814 -0.063313 0.017115 0.024294 13.77216 8.95623 6.61882 0.019275 -0.003770 -0.017768 14.64849 10.56073 8.06838 0.018125 0.030445 0.009749 12.47290 9.48299 8.74061 0.044189 -0.005281 -0.031487 11.34286 8.73898 8.37181 -0.034108 -0.022416 -0.013648 10.35874 8.43515 9.31233 0.013554 0.007995 -0.003587 12.50601 10.02166 10.03524 -0.010437 0.007540 0.033319 11.50988 9.71640 10.95565 -0.002075 -0.004644 -0.017173 10.44566 8.84988 10.65178 -0.025647 0.002137 -0.007711 9.53464 8.26526 11.77591 0.049751 0.002488 0.014518 8.34969 9.14275 12.24155 0.047069 -0.064920 0.003535 8.33339 10.49014 11.90579 -0.019583 0.105562 -0.009842 7.36956 11.33893 12.43272 0.062175 -0.037642 0.003419 7.32399 8.65526 13.07410 -0.051594 -0.005242 0.031522 6.38917 9.51050 13.65709 0.002343 -0.074075 0.018197 6.45680 10.87781 13.38511 -0.026151 0.078818 0.021633 8.96584 6.90311 11.28830 -0.019848 -0.022781 -0.012871 10.44396 8.05229 13.03599 0.004867 0.004090 0.006168 15.30044 0.25594 8.62032 -0.058950 -0.008947 -0.058521 0.37161 0.81332 7.41195 -0.016387 -0.044427 -0.001919 0.26687 0.15438 6.19082 -0.034253 -0.013497 -0.010247 14.48681 14.47648 8.64406 0.031890 0.038984 0.030499 14.19715 13.92810 7.38817 0.022521 -0.031662 -0.042498 14.85430 14.36263 6.23141 0.001012 0.011830 -0.036525 0.39252 1.19842 9.69644 0.070573 0.041069 0.153940 0.66503 2.24514 7.64455 0.076219 0.006580 0.194711 14.41396 13.52825 5.08742 0.031731 0.044619 0.064664 13.11262 12.98659 6.95296 0.015033 0.035206 0.027053 12.32099 12.22093 4.65402 0.050347 0.023825 0.074110 12.23993 12.72040 3.34925 -0.015785 -0.015575 -0.055159 11.21641 12.34425 2.49073 0.000413 0.018965 -0.012464 11.41893 11.21464 5.01796 0.000351 -0.021231 -0.019520 10.41921 10.81184 4.12422 -0.029450 -0.021960 0.034245 10.23431 11.42571 2.87838 -0.010927 -0.034325 -0.040510 9.12408 10.96225 1.88706 -0.065594 0.075843 0.031361 7.68532 10.67290 2.43569 0.021609 0.009344 0.005482 6.90033 11.78096 2.77353 0.074909 0.026929 -0.030217 5.60675 11.66748 3.24375 -0.004948 -0.046065 -0.015198 7.04614 9.42725 2.49103 0.054755 -0.034496 -0.022355 5.73344 9.28753 2.95181 0.003366 0.069515 0.008282 5.01321 10.41051 3.36975 0.024124 -0.013110 -0.015195 8.88833 12.02550 0.73611 0.004991 -0.003169 0.006571 9.71011 9.67545 1.28093 -0.025337 0.022270 0.025259 6.66488 13.79939 9.08967 -0.022190 -0.008455 0.015261 4.24429 14.71313 13.43297 -0.011470 0.010616 0.013529 3.36941 7.89604 7.92682 0.008002 -0.017078 -0.041832 3.84539 10.21029 8.31282 -0.039390 -0.036494 0.022954 2.00791 9.95502 12.20545 0.023368 -0.014778 -0.038914 1.42016 7.62498 11.75643 -0.004269 -0.039338 0.022308 1.53317 4.82053 13.50672 -0.006830 0.007329 -0.078425 2.96624 5.49917 11.68408 -0.012828 -0.012919 -0.036684 15.15753 4.26136 9.05426 0.045385 0.006662 -0.011825 14.12235 2.92903 10.83123 0.031921 0.045457 -0.010915 13.13331 5.44784 8.21541 0.030503 0.022663 -0.018662 10.93419 0.95153 9.06281 0.038102 0.022132 -0.022104 15.09561 2.16968 1.45404 -0.018587 -0.021169 -0.005292 14.79528 2.96071 3.73524 -0.018399 -0.025905 0.004172 11.45908 0.27726 4.20923 0.018536 0.008136 -0.001411 11.65736 14.96914 1.88558 -0.006771 -0.002882 0.004836 9.04163 1.74860 14.63085 -0.011502 -0.001559 0.001334 11.23265 1.80490 0.38113 -0.002994 0.003923 0.004425 12.48787 13.76482 13.42569 0.024564 -0.008033 0.000768 10.36755 13.77300 12.26535 0.009780 -0.000942 -0.011059 8.70942 13.45787 9.00602 0.004815 -0.004306 0.001507 8.16222 11.89555 4.26931 -0.018518 0.001879 -0.008119 9.70015 4.97909 4.94998 -0.006323 -0.000235 -0.001783 9.06892 3.05090 6.31572 -0.003862 -0.017607 -0.016054 9.27030 0.56403 2.79351 -0.011880 -0.005843 0.004090 9.80553 2.48043 1.45278 -0.006116 0.013526 0.001901 8.98945 3.79716 13.04921 0.007759 -0.005234 0.007288 8.43659 4.17890 15.35997 0.003238 0.002911 0.014667 12.56560 5.20685 0.78330 0.005490 -0.000407 0.012789 13.06593 4.92578 13.81026 0.025520 -0.007945 -0.000383 2.70009 13.20844 1.41384 -0.015437 -0.008275 0.000576 7.31685 15.22727 0.91795 -0.005985 0.006647 0.003664 3.77235 0.35377 8.80149 -0.043266 0.001469 -0.007858 4.57756 0.19258 5.96041 0.000886 0.032800 0.010030 4.28781 3.92611 3.80088 0.004114 -0.035225 0.031322 4.77213 5.13592 5.87285 0.003108 -0.023127 -0.006755 8.26712 7.23512 6.22358 -0.000633 -0.008307 0.011429 7.24080 5.04546 6.49774 -0.002131 -0.009537 0.010407 4.81025 6.64446 9.68945 0.011760 -0.020449 -0.029896 5.77127 8.81862 9.35644 0.005608 -0.017717 -0.009204 0.04312 8.20834 4.28495 0.004351 -0.002660 0.000726 1.73189 11.92957 7.30595 0.006159 0.005637 0.000684 9.53598 7.81452 8.96647 0.023803 0.002281 0.014033 11.25213 8.34056 7.36483 -0.005680 -0.000492 -0.002187 13.32825 10.65810 10.34298 0.010919 0.006506 0.000181 11.62142 10.13969 11.95028 -0.002651 -0.011946 -0.020118 7.37593 12.38411 12.14536 -0.007108 -0.000190 0.006023 9.08109 10.89953 11.22808 0.000043 -0.027121 0.030014 7.28021 7.60612 13.35216 0.001805 -0.002919 0.005028 5.66824 9.12194 14.37671 -0.001279 0.018082 -0.003800 0.67971 0.54045 5.25818 0.021237 0.009772 0.031359 14.05342 14.07881 9.56117 -0.011271 0.013066 0.039165 11.21899 12.77531 1.49332 0.009937 0.003124 -0.007558 12.98719 13.41287 2.99004 0.051459 0.048783 0.000390 11.46516 10.75877 6.00280 0.002594 -0.023280 0.058853 9.74736 10.00950 4.42104 0.012770 0.000179 0.001602 5.07023 12.56102 3.53256 -0.047023 0.070947 0.023309 7.30911 12.78479 2.70980 0.000781 0.031856 -0.006420 7.55962 8.51938 2.20637 0.002337 -0.029413 -0.017151 5.28936 8.29776 3.00260 -0.039103 -0.088143 0.001174 14.69469 3.70407 13.05565 0.065229 0.020721 -0.075861 2.40637 2.05591 12.49056 -0.041478 -0.048625 -0.020167 8.31879 0.13145 12.59746 0.008051 0.006020 0.015422 3.43466 11.64291 10.47731 0.003452 -0.005312 0.031527 11.39511 4.04182 11.86610 -0.035178 0.000099 0.079071 12.84813 2.15482 5.48485 0.006377 0.003850 -0.089935 7.61317 9.49818 7.53767 -0.002850 -0.007715 0.020501 8.74172 0.46019 5.37722 0.021408 0.112890 -0.036957 5.85119 11.88304 14.21095 0.080709 -0.037883 -0.008634 4.33354 1.22875 3.48810 0.046869 0.028470 0.000599 3.73709 10.33384 3.98459 -0.023382 -0.002537 0.007634 13.55732 9.68297 7.83755 -0.068772 -0.017268 0.045444 0.72778 2.44324 9.05975 0.052864 -0.114906 -0.190299 13.28603 12.78582 5.54811 -0.073969 -0.084130 -0.078675 9.11982 14.74825 10.52438 0.024114 -0.012854 -0.010356 6.77912 1.04282 14.13797 0.016471 -0.010289 -0.000368 2.40092 12.30537 12.49505 -0.004279 0.023752 0.040664 4.61094 12.00661 8.43400 0.039138 0.026345 -0.012829 12.90077 5.76803 11.26392 -0.131522 -0.066239 -0.046629 9.98207 2.18415 11.59373 -0.010273 -0.027142 0.010938 11.87637 0.19678 6.36614 -0.000531 0.042800 -0.031086 13.58360 4.39705 5.36152 -0.009473 -0.045810 -0.004402 7.19070 10.62658 9.55843 0.011582 0.018854 0.023990 7.96567 9.21317 5.24370 -0.000370 0.000808 -0.012277 7.81150 14.65758 3.55666 0.005046 0.017776 -0.010018 9.07646 0.95490 7.65391 -0.019645 -0.020242 -0.061147 3.73136 11.05017 14.77611 0.021149 0.011811 0.011884 7.67457 11.75108 0.16484 -0.007500 0.004145 -0.030769 6.33830 2.08854 2.62001 0.008375 -0.020928 -0.003675 2.41628 15.26557 3.74851 -0.018232 -0.017063 -0.019162 2.75372 8.50603 2.87154 0.026363 -0.006359 -0.009714 4.00840 12.13972 5.49028 -0.002710 -0.032755 -0.022440 14.84599 11.26103 9.05113 0.018209 0.021605 0.008849 13.04789 8.08940 6.16135 -0.024168 -0.032184 -0.021368 0.68639 3.08918 6.76665 -0.031424 0.016180 -0.068085 0.48930 0.98174 10.89396 0.062551 -0.116538 -0.104271 12.20811 12.52173 7.62643 -0.040694 -0.031431 -0.013665 14.92055 13.46211 3.98056 -0.020027 -0.022947 -0.024873 2.97281 15.23461 8.98143 0.040842 -0.002748 -0.003578 5.15354 1.21580 8.16490 0.022739 -0.010981 0.044300 3.17798 2.01313 13.03109 -0.027723 -0.060980 -0.006450 1.69536 6.89617 6.93763 0.011064 0.060833 -0.057771 0.16796 5.53111 7.60698 -0.064725 -0.001446 -0.030332 0.18843 7.52937 8.42569 -0.072118 0.050193 -0.023755 14.68579 13.91101 14.15763 -0.021124 -0.000660 0.051006 15.34703 14.37639 0.82702 -0.043251 -0.004964 -0.009290 13.47421 13.28642 0.51256 0.008436 -0.007932 0.008422 0.22019 1.27290 14.67671 -0.032577 -0.009210 0.034683 14.06246 1.00156 13.13098 -0.005666 -0.029695 0.037396 13.79091 2.53881 14.65847 -0.025470 -0.001127 0.035817 11.58207 6.98218 1.89508 -0.016479 -0.011083 0.009118 10.81574 6.60982 3.89827 -0.005687 -0.036473 -0.023305 12.24346 5.21876 3.00583 -0.007627 -0.005597 -0.007279 8.33672 6.45438 3.23748 0.011104 -0.019464 -0.011559 8.50393 6.68246 1.06205 0.017007 -0.013050 0.021197 7.63520 4.87641 1.91602 0.018644 0.007442 0.006005 7.25569 4.47585 9.96295 0.003382 0.002619 0.004051 6.32217 2.52635 9.99107 0.020764 -0.001027 0.013795 7.52762 3.13091 8.26579 0.028544 -0.026205 -0.064674 3.79563 2.94829 9.66880 0.023394 0.064978 -0.024097 4.64211 4.73548 10.63069 0.038964 -0.007677 -0.035911 2.54958 4.35185 7.78631 0.004246 -0.025874 -0.049939 9.84988 7.29556 13.99010 -0.014840 -0.002283 0.017857 11.62411 7.46285 12.73830 -0.004837 -0.005241 0.005180 10.73349 9.25363 13.60905 -0.015831 0.008742 0.001850 9.90408 6.11165 10.69387 -0.012753 -0.001826 0.011739 8.39278 6.13630 12.25291 -0.010250 0.010837 0.011947 7.99637 7.12695 10.36556 -0.012740 0.016232 0.004360 8.94156 9.20241 0.26875 0.047495 0.008392 0.030554 10.97739 9.82285 0.82251 -0.021818 -0.019108 -0.006157 9.76263 8.73011 2.26089 0.005356 0.010813 -0.038662 9.87489 11.98574 15.13757 -0.013428 0.025072 0.018029 7.61541 13.47042 14.08612 -0.012066 0.003666 -0.017718 8.92061 13.31739 1.22991 0.009900 -0.014350 -0.010674 ----------------------------------------------------------------------------------- total drift: 0.028353 0.045321 -0.006666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1976.3321689701 eV energy without entropy= -1976.3437983249 energy(sigma->0) = -1976.33604542 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 7.9 % volume of typ 2: 0.2 % volume of typ 3: 0.6 % volume of typ 4: 1.1 % volume of typ 5: 1.6 % total charge # of ion s p d tot ------------------------------------------ 1 0.696 1.490 0.036 2.222 2 0.699 1.506 0.038 2.243 3 0.698 1.498 0.033 2.230 4 0.692 1.470 0.032 2.194 5 0.695 1.491 0.036 2.222 6 0.704 1.517 0.039 2.259 7 0.697 1.424 0.089 2.210 8 0.696 1.442 0.091 2.229 9 0.697 1.442 0.090 2.230 10 0.695 1.422 0.088 2.205 11 0.681 1.456 0.044 2.181 12 0.699 1.514 0.033 2.246 13 0.702 1.504 0.034 2.239 14 0.690 1.479 0.030 2.199 15 0.692 1.471 0.031 2.195 16 0.682 1.471 0.036 2.189 17 0.661 1.417 0.033 2.112 18 0.663 1.432 0.035 2.129 19 0.695 1.487 0.032 2.214 20 0.696 1.497 0.034 2.227 21 0.658 1.429 0.038 2.126 22 0.696 1.482 0.032 2.210 23 0.697 1.506 0.034 2.236 24 0.655 1.279 0.108 2.042 25 0.660 1.390 0.057 2.108 26 0.701 1.511 0.038 2.251 27 0.698 1.496 0.037 2.231 28 0.693 1.481 0.032 2.206 29 0.698 1.486 0.033 2.217 30 0.700 1.507 0.038 2.244 31 0.696 1.493 0.036 2.226 32 0.699 1.450 0.092 2.240 33 0.695 1.432 0.090 2.217 34 0.695 1.431 0.090 2.216 35 0.696 1.443 0.090 2.230 36 0.683 1.471 0.045 2.199 37 0.694 1.489 0.032 2.215 38 0.694 1.482 0.032 2.208 39 0.698 1.506 0.033 2.237 40 0.699 1.502 0.034 2.235 41 0.685 1.473 0.035 2.194 42 0.664 1.437 0.033 2.134 43 0.685 1.470 0.035 2.190 44 0.697 1.494 0.033 2.224 45 0.697 1.501 0.032 2.230 46 0.695 1.487 0.032 2.214 47 0.695 1.494 0.032 2.221 48 0.683 1.468 0.045 2.197 49 0.657 1.285 0.108 2.049 50 0.655 1.281 0.108 2.044 51 0.706 1.534 0.040 2.280 52 0.694 1.494 0.036 2.225 53 0.693 1.471 0.031 2.195 54 0.710 1.524 0.036 2.270 55 0.706 1.540 0.040 2.287 56 0.694 1.488 0.036 2.218 57 0.700 1.461 0.093 2.255 58 0.696 1.427 0.089 2.212 59 0.695 1.419 0.088 2.202 60 0.701 1.460 0.093 2.254 61 0.683 1.470 0.045 2.198 62 0.693 1.494 0.032 2.218 63 0.693 1.486 0.032 2.212 64 0.699 1.507 0.033 2.240 65 0.701 1.509 0.034 2.245 66 0.688 1.476 0.036 2.200 67 0.662 1.425 0.032 2.119 68 0.682 1.459 0.034 2.176 69 0.695 1.494 0.033 2.222 70 0.697 1.498 0.033 2.228 71 0.695 1.489 0.032 2.217 72 0.696 1.497 0.032 2.226 73 0.683 1.475 0.045 2.203 74 0.656 1.279 0.107 2.042 75 0.654 1.281 0.108 2.043 76 0.699 1.509 0.037 2.245 77 0.696 1.488 0.036 2.220 78 0.692 1.475 0.031 2.199 79 0.700 1.494 0.034 2.227 80 0.701 1.509 0.038 2.247 81 0.695 1.492 0.036 2.223 82 0.659 1.344 0.085 2.088 83 0.694 1.431 0.091 2.216 84 0.696 1.429 0.090 2.215 85 0.699 1.442 0.091 2.232 86 0.683 1.472 0.047 2.201 87 0.696 1.512 0.031 2.240 88 0.689 1.415 0.056 2.160 89 0.695 1.492 0.032 2.219 90 0.696 1.482 0.032 2.209 91 0.681 1.470 0.034 2.185 92 0.662 1.413 0.031 2.106 93 0.686 1.480 0.036 2.202 94 0.696 1.493 0.033 2.221 95 0.695 1.495 0.032 2.223 96 0.699 1.503 0.034 2.236 97 0.699 1.510 0.033 2.243 98 0.685 1.481 0.046 2.212 99 0.667 1.290 0.075 2.032 100 0.654 1.277 0.108 2.039 101 0.701 1.511 0.038 2.250 102 0.697 1.496 0.036 2.230 103 0.694 1.480 0.032 2.206 104 0.697 1.493 0.033 2.223 105 0.701 1.514 0.038 2.253 106 0.698 1.502 0.037 2.237 107 0.697 1.445 0.091 2.233 108 0.695 1.434 0.090 2.219 109 0.696 1.433 0.089 2.219 110 0.697 1.445 0.090 2.232 111 0.684 1.470 0.045 2.199 112 0.695 1.500 0.032 2.227 113 0.696 1.492 0.033 2.220 114 0.697 1.502 0.032 2.231 115 0.697 1.494 0.033 2.224 116 0.683 1.468 0.035 2.185 117 0.664 1.438 0.033 2.135 118 0.687 1.479 0.036 2.202 119 0.700 1.498 0.034 2.233 120 0.699 1.507 0.033 2.238 121 0.695 1.490 0.032 2.218 122 0.696 1.495 0.032 2.223 123 0.685 1.477 0.046 2.209 124 0.658 1.287 0.108 2.053 125 0.656 1.290 0.110 2.056 126 0.697 1.491 0.036 2.224 127 0.701 1.508 0.038 2.248 128 0.698 1.490 0.033 2.220 129 0.693 1.475 0.032 2.200 130 0.696 1.494 0.036 2.226 131 0.701 1.507 0.038 2.246 132 0.696 1.424 0.088 2.209 133 0.698 1.442 0.091 2.232 134 0.698 1.442 0.091 2.230 135 0.695 1.429 0.089 2.213 136 0.683 1.471 0.046 2.200 137 0.699 1.509 0.033 2.241 138 0.698 1.498 0.033 2.229 139 0.693 1.496 0.032 2.221 140 0.697 1.492 0.033 2.222 141 0.686 1.474 0.035 2.195 142 0.665 1.434 0.032 2.131 143 0.685 1.472 0.035 2.193 144 0.702 1.516 0.034 2.253 145 0.699 1.515 0.034 2.247 146 0.697 1.491 0.033 2.220 147 0.694 1.496 0.032 2.223 148 0.685 1.484 0.047 2.215 149 0.656 1.292 0.099 2.048 150 0.656 1.296 0.111 2.063 151 0.163 0.002 0.000 0.166 152 0.162 0.002 0.000 0.165 153 0.168 0.002 0.000 0.170 154 0.164 0.003 0.000 0.166 155 0.162 0.002 0.000 0.165 156 0.165 0.002 0.000 0.167 157 0.164 0.002 0.000 0.166 158 0.166 0.002 0.000 0.168 159 0.166 0.002 0.000 0.169 160 0.166 0.002 0.000 0.169 161 0.162 0.002 0.000 0.164 162 0.160 0.002 0.000 0.163 163 0.165 0.002 0.000 0.168 164 0.163 0.002 0.000 0.166 165 0.166 0.002 0.000 0.168 166 0.166 0.002 0.000 0.168 167 0.165 0.002 0.000 0.167 168 0.166 0.002 0.000 0.168 169 0.165 0.002 0.000 0.168 170 0.165 0.002 0.000 0.167 171 0.160 0.003 0.000 0.162 172 0.167 0.003 0.000 0.170 173 0.165 0.002 0.000 0.168 174 0.164 0.002 0.000 0.166 175 0.166 0.002 0.000 0.169 176 0.167 0.002 0.000 0.169 177 0.165 0.002 0.000 0.167 178 0.165 0.002 0.000 0.168 179 0.166 0.002 0.000 0.169 180 0.165 0.002 0.000 0.168 181 0.161 0.002 0.000 0.164 182 0.163 0.002 0.000 0.166 183 0.140 0.007 0.001 0.147 184 0.161 0.002 0.000 0.164 185 0.163 0.002 0.000 0.166 186 0.165 0.002 0.000 0.167 187 0.164 0.002 0.000 0.167 188 0.165 0.002 0.000 0.167 189 0.167 0.002 0.000 0.170 190 0.164 0.002 0.000 0.167 191 0.161 0.002 0.000 0.164 192 0.162 0.002 0.000 0.164 193 0.166 0.002 0.000 0.169 194 0.164 0.002 0.000 0.166 195 0.164 0.002 0.000 0.166 196 0.166 0.002 0.000 0.168 197 0.167 0.002 0.000 0.169 198 0.165 0.002 0.000 0.168 199 0.166 0.002 0.000 0.168 200 0.164 0.002 0.000 0.166 201 0.160 0.002 0.000 0.163 202 0.162 0.002 0.000 0.164 203 0.166 0.002 0.000 0.169 204 0.166 0.003 0.000 0.168 205 0.165 0.002 0.000 0.167 206 0.165 0.002 0.000 0.167 207 0.166 0.002 0.000 0.169 208 0.166 0.003 0.000 0.168 209 0.167 0.002 0.000 0.170 210 0.165 0.002 0.000 0.167 211 0.166 0.002 0.000 0.168 212 0.143 0.007 0.001 0.151 213 0.963 2.224 0.030 3.217 214 0.961 2.203 0.029 3.193 215 0.963 2.221 0.030 3.214 216 0.964 2.219 0.030 3.213 217 0.964 2.232 0.031 3.228 218 0.964 2.221 0.030 3.215 219 0.963 2.227 0.031 3.222 220 0.964 2.226 0.030 3.221 221 0.965 2.226 0.031 3.222 222 0.963 2.219 0.030 3.212 223 0.969 2.175 0.027 3.172 224 0.964 2.217 0.030 3.210 225 1.276 2.884 0.023 4.183 226 1.279 2.879 0.024 4.182 227 1.281 2.871 0.025 4.178 228 1.278 2.881 0.024 4.183 229 1.280 2.875 0.024 4.180 230 1.279 2.885 0.024 4.187 231 1.275 2.885 0.023 4.183 232 1.281 2.871 0.025 4.178 233 1.281 2.882 0.024 4.187 234 1.279 2.883 0.024 4.186 235 1.277 2.890 0.023 4.190 236 1.280 2.881 0.024 4.186 237 1.279 2.874 0.024 4.177 238 1.253 2.946 0.020 4.220 239 1.280 2.873 0.024 4.178 240 1.278 2.875 0.024 4.178 241 1.279 2.872 0.024 4.175 242 1.279 2.875 0.024 4.177 243 1.278 2.879 0.024 4.180 244 1.279 2.876 0.024 4.179 245 1.280 2.880 0.024 4.184 246 1.279 2.873 0.024 4.177 247 1.278 2.878 0.024 4.180 248 1.280 2.875 0.024 4.178 249 1.471 3.754 0.008 5.232 250 1.477 3.729 0.010 5.216 251 1.472 3.747 0.008 5.227 252 1.483 3.728 0.011 5.222 253 1.485 3.735 0.012 5.233 254 1.483 3.730 0.011 5.223 255 1.483 3.725 0.011 5.220 256 1.483 3.726 0.012 5.221 257 1.482 3.729 0.011 5.222 258 1.483 3.726 0.011 5.220 259 1.483 3.728 0.012 5.224 260 1.483 3.730 0.011 5.225 261 1.483 3.730 0.012 5.226 262 1.483 3.729 0.011 5.223 263 1.484 3.725 0.011 5.221 264 1.483 3.729 0.011 5.223 265 1.484 3.731 0.012 5.226 266 1.484 3.726 0.011 5.221 267 1.483 3.730 0.012 5.225 268 1.483 3.731 0.012 5.226 269 1.483 3.729 0.012 5.224 270 1.483 3.721 0.010 5.215 271 1.483 3.727 0.011 5.221 272 1.484 3.724 0.011 5.219 273 1.483 3.733 0.012 5.228 274 1.485 3.728 0.012 5.226 275 1.483 3.732 0.012 5.227 276 1.482 3.734 0.011 5.228 277 1.483 3.733 0.012 5.228 278 1.485 3.733 0.012 5.230 279 1.483 3.733 0.012 5.228 280 1.483 3.730 0.012 5.225 281 1.483 3.737 0.012 5.231 282 1.483 3.724 0.011 5.218 283 1.483 3.731 0.010 5.224 284 1.483 3.727 0.011 5.220 -------------------------------------------------- tot 209.23 449.63 8.75 667.60 total amount of memory used by VASP MPI-rank0 504160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 37991. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 872. kBytes wavefun : 254157. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 219.098 User time (sec): 194.382 System time (sec): 24.717 Elapsed time (sec): 219.562 Maximum memory used (kb): 1083160. Average memory used (kb): N/A Minor page faults: 269700 Major page faults: 0 Voluntary context switches: 6845