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 2025.07.25 22:56:26 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_6FDABAPP_6_geofrom1020 PREC = Accurate 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 0.73 0.72 0.75 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE N 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 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 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 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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06 0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06 1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06 1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 1.70 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06 0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06 1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05 1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05 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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 4 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) POSCAR: Optical_6FDABAPP_6_geofrom1020 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 0.843 0.358 0.012- 2 1.32 4 1.44 121 1.46 2 0.896 0.338 0.959- 1 1.32 7 1.48 3 1.52 3 0.859 0.322 0.880- 259 1.09 2 1.52 6 1.58 95 1.71 4 0.775 0.406 0.004- 260 1.09 1 1.44 5 1.55 120 1.57 5 0.741 0.396 0.921- 261 1.14 4 1.55 6 1.57 97 1.57 6 0.767 0.316 0.885- 92 1.48 9 1.54 5 1.57 3 1.58 7 0.969 0.311 0.994- 435 1.22 2 1.48 472 1.49 8 0.923 0.369 0.125- 436 1.22 472 1.44 121 1.52 9 0.766 0.306 0.796- 460 1.38 10 1.52 95 1.53 6 1.54 10 0.779 0.220 0.780- 13 1.38 11 1.49 9 1.52 11 0.853 0.175 0.781- 262 1.09 12 1.49 464 1.49 10 1.49 12 0.846 0.102 0.828- 16 1.39 15 1.43 11 1.49 13 0.711 0.178 0.778- 263 1.09 10 1.38 14 1.40 14 0.705 0.100 0.802- 264 1.08 13 1.40 15 1.41 15 0.772 0.064 0.833- 17 1.38 14 1.41 12 1.43 16 0.900 0.052 0.859- 265 1.08 12 1.39 471 1.40 17 0.784 0.991 0.866- 266 1.09 15 1.38 471 1.39 18 0.899 0.908 0.890- 21 1.40 19 1.40 471 1.44 19 0.978 0.899 0.912- 268 1.09 20 1.40 18 1.40 20 0.018 0.833 0.889- 267 1.09 19 1.40 23 1.40 21 0.860 0.841 0.867- 269 1.09 22 1.39 18 1.40 22 0.900 0.774 0.844- 270 1.09 21 1.39 23 1.41 23 0.982 0.773 0.847- 437 1.39 20 1.40 22 1.41 24 0.067 0.689 0.754- 437 1.39 27 1.41 25 1.41 25 0.149 0.687 0.754- 272 1.09 26 1.39 24 1.41 26 0.190 0.644 0.698- 271 1.08 25 1.39 29 1.43 27 0.029 0.648 0.693- 273 1.07 28 1.38 24 1.41 28 0.070 0.603 0.640- 274 1.09 27 1.38 29 1.42 29 0.153 0.600 0.638- 28 1.42 30 1.42 26 1.43 30 0.191 0.567 0.572- 29 1.42 42 1.48 41 1.50 31 0.373 0.756 0.536- 32 1.32 241 1.49 33 1.49 32 0.414 0.742 0.599- 275 1.08 31 1.32 221 1.50 33 0.337 0.834 0.521- 31 1.49 34 1.52 219 1.59 243 1.62 34 0.399 0.894 0.504- 277 1.11 35 1.48 33 1.52 242 1.55 35 0.452 0.918 0.567- 438 1.43 34 1.48 218 1.54 217 1.61 36 0.494 0.036 0.507- 39 1.39 37 1.41 438 1.43 37 0.444 0.042 0.443- 279 1.08 38 1.40 36 1.41 38 0.405 0.112 0.427- 278 1.09 43 1.39 37 1.40 39 0.520 0.105 0.540- 280 1.08 36 1.39 40 1.40 40 0.483 0.175 0.524- 281 1.09 39 1.40 43 1.40 41 0.150 0.536 0.502- 283 1.10 282 1.11 284 1.11 30 1.50 42 0.276 0.569 0.560- 285 1.09 286 1.10 287 1.11 30 1.48 43 0.420 0.178 0.472- 433 1.09 38 1.39 40 1.40 44 0.864 0.516 0.560- 47 1.38 45 1.39 51 1.49 45 0.827 0.585 0.583- 46 1.39 44 1.39 50 1.47 46 0.781 0.628 0.534- 288 1.09 45 1.39 49 1.40 47 0.850 0.486 0.487- 289 1.09 44 1.38 48 1.41 48 0.800 0.527 0.437- 290 1.09 49 1.40 47 1.41 49 0.768 0.599 0.459- 48 1.40 46 1.40 52 1.53 50 0.849 0.602 0.664- 439 1.23 474 1.43 45 1.47 51 0.915 0.490 0.626- 440 1.22 474 1.43 44 1.49 52 0.718 0.646 0.402- 461 1.40 462 1.40 53 1.52 49 1.53 53 0.746 0.728 0.383- 54 1.39 56 1.43 52 1.52 54 0.702 0.793 0.400- 291 1.08 53 1.39 55 1.42 55 0.732 0.869 0.383- 59 1.40 54 1.42 58 1.44 56 0.820 0.735 0.348- 292 1.09 57 1.37 53 1.43 57 0.853 0.807 0.336- 293 1.09 56 1.37 58 1.40 58 0.811 0.874 0.356- 60 1.39 57 1.40 55 1.44 59 0.706 0.946 0.390- 294 1.08 473 1.39 55 1.40 60 0.832 0.952 0.355- 295 1.08 473 1.37 58 1.39 61 0.768 0.078 0.373- 64 1.40 62 1.40 473 1.43 62 0.836 0.118 0.350- 297 1.09 63 1.38 61 1.40 63 0.838 0.198 0.350- 296 1.08 62 1.38 66 1.39 64 0.703 0.122 0.396- 298 1.09 65 1.40 61 1.40 65 0.705 0.203 0.396- 299 1.09 64 1.40 66 1.40 66 0.773 0.242 0.372- 441 1.39 63 1.39 65 1.40 67 0.717 0.365 0.342- 68 1.39 70 1.39 441 1.40 68 0.718 0.401 0.269- 301 1.09 67 1.39 69 1.40 69 0.649 0.434 0.241- 300 1.09 72 1.40 68 1.40 70 0.654 0.375 0.392- 302 1.09 71 1.39 67 1.39 71 0.588 0.412 0.364- 303 1.09 70 1.39 72 1.40 72 0.581 0.434 0.286- 69 1.40 71 1.40 73 1.53 73 0.501 0.459 0.254- 74 1.52 72 1.53 85 1.55 84 1.55 74 0.440 0.397 0.266- 75 1.40 76 1.46 73 1.52 75 0.372 0.389 0.221- 304 1.08 74 1.40 78 1.41 76 0.436 0.339 0.329- 305 1.08 77 1.37 74 1.46 77 0.368 0.297 0.322- 306 1.08 76 1.37 78 1.43 78 0.329 0.328 0.255- 442 1.34 75 1.41 77 1.43 79 0.208 0.317 0.180- 442 1.38 80 1.39 82 1.40 80 0.187 0.267 0.120- 308 1.09 79 1.39 81 1.39 81 0.114 0.272 0.085- 307 1.08 80 1.39 86 1.41 82 0.158 0.377 0.203- 309 1.10 83 1.39 79 1.40 83 0.086 0.383 0.166- 310 1.08 82 1.39 86 1.41 84 0.505 0.479 0.166- 312 1.10 311 1.10 313 1.10 73 1.55 85 0.478 0.532 0.301- 316 1.10 314 1.10 315 1.10 73 1.55 86 0.061 0.330 0.109- 81 1.41 83 1.41 472 1.45 87 0.652 0.115 0.973- 90 1.39 94 1.39 88 1.42 88 0.611 0.174 0.933- 89 1.38 87 1.42 93 1.44 89 0.644 0.243 0.910- 317 1.12 88 1.38 92 1.41 90 0.730 0.127 0.990- 87 1.39 91 1.39 112 1.45 91 0.766 0.192 0.959- 319 1.09 92 1.38 90 1.39 92 0.725 0.250 0.921- 91 1.38 89 1.41 6 1.48 93 0.529 0.155 0.935- 443 1.23 88 1.44 476 1.49 94 0.597 0.065 0.007- 476 1.35 444 1.36 87 1.39 95 0.835 0.363 0.793- 463 1.39 96 1.52 9 1.53 3 1.71 96 0.800 0.444 0.798- 99 1.42 97 1.46 95 1.52 97 0.787 0.464 0.880- 320 1.11 96 1.46 98 1.47 5 1.57 98 0.754 0.541 0.895- 102 1.35 101 1.43 97 1.47 99 0.753 0.483 0.743- 321 1.10 100 1.40 96 1.42 100 0.714 0.552 0.761- 322 1.09 99 1.40 101 1.42 101 0.720 0.588 0.835- 103 1.41 100 1.42 98 1.43 102 0.762 0.585 0.960- 323 1.08 98 1.35 475 1.39 103 0.708 0.662 0.868- 324 1.09 475 1.37 101 1.41 104 0.749 0.722 0.996- 107 1.39 105 1.41 475 1.42 105 0.798 0.709 0.061- 326 1.08 106 1.38 104 1.41 106 0.829 0.770 0.102- 325 1.09 105 1.38 109 1.39 107 0.722 0.797 0.984- 327 1.09 108 1.39 104 1.39 108 0.753 0.859 0.026- 328 1.09 107 1.39 109 1.39 109 0.813 0.846 0.078- 445 1.38 106 1.39 108 1.39 110 0.828 0.976 0.114- 113 1.37 111 1.39 445 1.39 111 0.812 0.021 0.049- 330 1.08 110 1.39 112 1.40 112 0.763 0.086 0.056- 111 1.40 115 1.42 90 1.45 113 0.805 0.001 0.186- 331 1.08 110 1.37 114 1.39 114 0.759 0.068 0.193- 332 1.07 115 1.38 113 1.39 115 0.736 0.112 0.130- 114 1.38 112 1.42 116 1.55 116 0.688 0.186 0.145- 127 1.52 128 1.53 117 1.54 115 1.55 117 0.735 0.259 0.121- 119 1.34 118 1.51 116 1.54 118 0.822 0.265 0.130- 333 1.09 318 1.12 117 1.51 121 1.57 119 0.703 0.328 0.105- 334 1.09 117 1.34 120 1.47 120 0.759 0.391 0.093- 335 1.09 119 1.47 4 1.57 121 1.61 121 0.842 0.348 0.096- 1 1.46 8 1.52 118 1.57 120 1.61 122 0.954 0.514 0.933- 446 1.27 123 1.44 125 1.46 123 0.927 0.586 0.900- 337 1.09 124 1.37 122 1.44 124 0.908 0.589 0.823- 336 1.07 123 1.37 129 1.42 125 0.983 0.459 0.875- 338 1.08 126 1.38 122 1.46 126 0.971 0.467 0.796- 339 1.09 125 1.38 129 1.42 127 0.675 0.198 0.232- 341 1.08 342 1.09 340 1.09 116 1.52 128 0.606 0.191 0.111- 343 1.09 345 1.09 344 1.10 116 1.53 129 0.923 0.529 0.769- 124 1.42 126 1.42 474 1.43 130 0.202 0.928 0.956- 131 1.38 133 1.42 137 1.50 131 0.278 0.942 0.975- 132 1.37 130 1.38 136 1.43 132 0.332 0.979 0.930- 346 1.07 131 1.37 135 1.38 133 0.179 0.953 0.881- 347 1.09 134 1.41 130 1.42 134 0.234 0.986 0.830- 348 1.10 133 1.41 135 1.42 135 0.313 0.997 0.854- 132 1.38 134 1.42 138 1.46 136 0.302 0.902 0.045- 447 1.23 478 1.39 131 1.43 137 0.169 0.889 0.027- 448 1.24 478 1.45 130 1.50 138 0.385 0.022 0.817- 466 1.37 139 1.40 135 1.46 139 0.455 0.979 0.818- 138 1.40 140 1.44 142 1.53 140 0.523 0.013 0.784- 349 1.08 141 1.42 139 1.44 141 0.583 0.965 0.754- 145 1.41 140 1.42 144 1.45 142 0.463 0.894 0.842- 229 1.50 143 1.52 139 1.53 228 1.54 143 0.535 0.845 0.827- 350 1.10 351 1.10 144 1.47 142 1.52 144 0.588 0.882 0.771- 146 1.35 141 1.45 143 1.47 145 0.643 0.981 0.701- 352 1.09 477 1.38 141 1.41 146 0.650 0.853 0.731- 353 1.08 144 1.35 477 1.41 147 0.769 0.914 0.687- 148 1.39 150 1.39 477 1.42 148 0.810 0.844 0.686- 355 1.10 147 1.39 149 1.40 149 0.890 0.845 0.700- 354 1.09 152 1.39 148 1.40 150 0.809 0.984 0.694- 356 1.09 151 1.38 147 1.39 151 0.887 0.983 0.712- 357 1.08 150 1.38 152 1.40 152 0.930 0.914 0.717- 149 1.39 151 1.40 214 1.50 153 0.054 0.015 0.528- 449 1.43 156 1.51 154 1.53 200 1.58 154 0.049 0.982 0.446- 359 1.08 155 1.47 153 1.53 207 1.66 155 0.036 0.045 0.389- 358 1.08 158 1.37 154 1.47 156 0.097 0.092 0.531- 360 1.08 157 1.35 153 1.51 157 0.106 0.138 0.467- 361 1.09 156 1.35 158 1.45 158 0.070 0.117 0.394- 155 1.37 157 1.45 159 1.55 159 0.084 0.164 0.318- 160 1.52 170 1.53 171 1.54 158 1.55 160 0.127 0.105 0.266- 161 1.39 162 1.45 159 1.52 161 0.205 0.103 0.245- 362 1.09 160 1.39 164 1.40 162 0.088 0.038 0.233- 363 1.08 163 1.37 160 1.45 163 0.143 0.992 0.197- 364 1.08 162 1.37 164 1.42 164 0.214 0.034 0.204- 450 1.36 161 1.40 163 1.42 165 0.339 0.046 0.141- 450 1.37 168 1.40 166 1.41 166 0.326 0.091 0.073- 366 1.09 167 1.39 165 1.41 167 0.388 0.106 0.024- 365 1.09 166 1.39 172 1.40 168 0.415 0.031 0.166- 367 1.10 169 1.37 165 1.40 169 0.476 0.046 0.117- 368 1.08 168 1.37 172 1.40 170 0.133 0.236 0.337- 369 1.09 370 1.10 371 1.10 159 1.53 171 0.015 0.190 0.267- 372 1.09 374 1.09 373 1.10 159 1.54 172 0.462 0.079 0.043- 169 1.40 167 1.40 476 1.41 173 0.162 0.489 0.920- 176 1.38 174 1.39 180 1.45 174 0.201 0.556 0.896- 175 1.38 173 1.39 179 1.49 175 0.252 0.551 0.834- 375 1.09 174 1.38 178 1.40 176 0.161 0.419 0.881- 376 1.09 173 1.38 177 1.38 177 0.201 0.418 0.811- 377 1.09 176 1.38 178 1.40 178 0.249 0.481 0.792- 175 1.40 177 1.40 181 1.47 179 0.173 0.623 0.944- 451 1.22 480 1.42 174 1.49 180 0.123 0.507 0.993- 452 1.20 480 1.42 173 1.45 181 0.300 0.472 0.724- 468 1.38 467 1.43 182 1.46 178 1.47 182 0.364 0.417 0.726- 183 1.38 185 1.42 181 1.46 183 0.424 0.436 0.675- 378 1.08 182 1.38 184 1.38 184 0.483 0.382 0.667- 183 1.38 188 1.39 187 1.45 185 0.361 0.347 0.770- 379 1.08 186 1.37 182 1.42 186 0.419 0.293 0.763- 380 1.08 185 1.37 187 1.40 187 0.480 0.311 0.712- 189 1.37 186 1.40 184 1.45 188 0.551 0.381 0.623- 381 1.09 479 1.37 184 1.39 189 0.546 0.270 0.696- 382 1.07 187 1.37 479 1.37 190 0.656 0.285 0.610- 193 1.38 479 1.38 191 1.39 191 0.712 0.333 0.575- 384 1.09 192 1.38 190 1.39 192 0.777 0.296 0.544- 383 1.08 191 1.38 195 1.39 193 0.666 0.206 0.618- 385 1.08 194 1.36 190 1.38 194 0.731 0.171 0.590- 386 1.08 193 1.36 195 1.38 195 0.785 0.216 0.550- 453 1.36 194 1.38 192 1.39 196 0.863 0.108 0.524- 199 1.33 453 1.37 197 1.41 197 0.810 0.045 0.523- 388 1.09 198 1.38 196 1.41 198 0.835 0.969 0.535- 387 1.10 197 1.38 201 1.40 199 0.937 0.096 0.541- 389 1.08 196 1.33 200 1.44 200 0.968 0.020 0.560- 390 1.10 199 1.44 201 1.51 153 1.58 201 0.914 0.952 0.547- 198 1.40 202 1.41 200 1.51 202 0.937 0.874 0.540- 203 1.40 201 1.41 213 1.51 203 0.014 0.854 0.521- 202 1.40 204 1.46 205 1.53 204 0.024 0.810 0.449- 391 1.09 203 1.46 246 1.55 247 1.55 205 0.088 0.887 0.557- 392 1.09 449 1.40 206 1.52 203 1.53 206 0.151 0.881 0.495- 393 1.08 205 1.52 245 1.54 207 1.54 207 0.119 0.920 0.421- 247 1.52 256 1.53 206 1.54 154 1.66 208 0.273 0.745 0.284- 209 1.38 211 1.39 454 1.40 209 0.325 0.802 0.260- 395 1.09 208 1.38 210 1.39 210 0.310 0.846 0.194- 394 1.07 209 1.39 215 1.40 211 0.207 0.729 0.240- 396 1.09 208 1.39 212 1.39 212 0.191 0.773 0.174- 397 1.10 211 1.39 215 1.40 213 0.878 0.810 0.524- 400 1.09 399 1.09 398 1.10 202 1.51 214 0.016 0.921 0.728- 402 1.08 403 1.09 401 1.10 152 1.50 215 0.242 0.832 0.150- 212 1.40 210 1.40 478 1.42 216 0.317 0.943 0.616- 223 1.43 217 1.46 219 1.48 217 0.399 0.950 0.638- 216 1.46 222 1.49 218 1.52 35 1.61 218 0.450 0.878 0.648- 404 1.09 217 1.52 35 1.54 221 1.61 219 0.292 0.864 0.596- 405 1.09 216 1.48 220 1.53 33 1.59 220 0.315 0.811 0.664- 406 1.09 465 1.41 219 1.53 221 1.56 221 0.405 0.797 0.666- 32 1.50 220 1.56 224 1.60 218 1.61 222 0.410 0.034 0.654- 455 1.29 482 1.34 217 1.49 223 0.287 0.019 0.601- 456 1.23 216 1.43 482 1.44 224 0.424 0.737 0.734- 469 1.39 470 1.42 225 1.50 221 1.60 225 0.419 0.753 0.820- 226 1.38 228 1.50 224 1.50 226 0.419 0.695 0.874- 407 1.09 225 1.38 227 1.46 227 0.441 0.717 0.954- 231 1.41 230 1.45 226 1.46 228 0.396 0.834 0.842- 408 1.09 229 1.47 225 1.50 142 1.54 229 0.432 0.859 0.916- 409 1.07 230 1.44 228 1.47 142 1.50 230 0.469 0.796 0.958- 232 1.33 229 1.44 227 1.45 231 0.464 0.682 0.025- 410 1.09 481 1.40 227 1.41 232 0.518 0.803 0.018- 411 1.07 230 1.33 481 1.39 233 0.525 0.748 0.144- 234 1.39 236 1.41 481 1.42 234 0.502 0.695 0.201- 413 1.09 233 1.39 235 1.39 235 0.509 0.714 0.279- 412 1.09 234 1.39 238 1.39 236 0.556 0.820 0.168- 414 1.07 237 1.38 233 1.41 237 0.564 0.839 0.246- 415 1.09 236 1.38 238 1.38 238 0.539 0.786 0.302- 237 1.38 457 1.39 235 1.39 239 0.472 0.792 0.417- 240 1.34 457 1.38 242 1.50 240 0.457 0.718 0.435- 417 1.09 239 1.34 241 1.51 241 0.376 0.704 0.466- 416 1.09 31 1.49 244 1.49 240 1.51 242 0.414 0.857 0.423- 418 1.10 239 1.50 34 1.55 243 1.59 243 0.326 0.828 0.428- 419 1.09 244 1.48 242 1.59 33 1.62 244 0.320 0.743 0.412- 454 1.35 243 1.48 241 1.49 245 0.164 0.794 0.481- 276 1.10 257 1.51 246 1.52 206 1.54 246 0.102 0.775 0.420- 248 1.45 247 1.52 245 1.52 204 1.55 247 0.074 0.852 0.387- 420 1.08 207 1.52 246 1.52 204 1.55 248 0.098 0.698 0.387- 421 1.10 249 1.38 246 1.45 249 0.049 0.674 0.327- 422 1.10 248 1.38 250 1.41 250 0.993 0.729 0.305- 458 1.34 249 1.41 251 0.994 0.698 0.169- 252 1.38 254 1.39 458 1.39 252 0.004 0.619 0.174- 424 1.09 253 1.37 251 1.38 253 0.047 0.584 0.116- 423 1.08 252 1.37 258 1.40 254 0.012 0.742 0.104- 425 1.09 251 1.39 255 1.39 255 0.053 0.706 0.044- 426 1.09 254 1.39 258 1.40 256 0.186 0.956 0.374- 429 1.08 428 1.08 427 1.09 207 1.53 257 0.149 0.740 0.549- 430 1.10 431 1.10 432 1.10 245 1.51 258 0.075 0.628 0.053- 255 1.40 253 1.40 480 1.40 259 0.886 0.267 0.862- 3 1.09 260 0.802 0.464 0.006- 4 1.09 261 0.675 0.405 0.911- 5 1.14 262 0.906 0.207 0.794- 11 1.09 263 0.658 0.211 0.772- 13 1.09 264 0.649 0.073 0.808- 14 1.08 265 0.963 0.055 0.860- 16 1.08 266 0.741 0.947 0.880- 17 1.09 267 0.080 0.827 0.900- 20 1.09 268 0.008 0.946 0.942- 19 1.09 269 0.798 0.843 0.854- 21 1.09 270 0.865 0.729 0.816- 22 1.09 271 0.253 0.646 0.702- 26 1.08 272 0.181 0.717 0.800- 25 1.09 273 0.967 0.650 0.690- 27 1.07 274 0.038 0.566 0.600- 28 1.09 275 0.447 0.688 0.605- 32 1.08 276 0.221 0.781 0.456- 245 1.10 277 0.365 0.947 0.490- 34 1.11 278 0.361 0.114 0.381- 38 1.09 279 0.434 0.993 0.404- 37 1.08 280 0.567 0.103 0.582- 39 1.08 281 0.499 0.229 0.555- 40 1.09 282 0.185 0.550 0.450- 41 1.11 283 0.092 0.562 0.492- 41 1.10 284 0.143 0.472 0.501- 41 1.11 285 0.309 0.602 0.603- 42 1.09 286 0.286 0.593 0.502- 42 1.10 287 0.301 0.509 0.556- 42 1.11 288 0.755 0.683 0.553- 46 1.09 289 0.877 0.432 0.468- 47 1.09 290 0.786 0.503 0.381- 48 1.09 291 0.645 0.787 0.427- 54 1.08 292 0.855 0.683 0.335- 56 1.09 293 0.913 0.812 0.317- 57 1.09 294 0.649 0.969 0.405- 59 1.08 295 0.889 0.977 0.345- 60 1.08 296 0.890 0.229 0.333- 63 1.08 297 0.888 0.086 0.332- 62 1.09 298 0.650 0.093 0.416- 64 1.09 299 0.652 0.234 0.411- 65 1.09 300 0.649 0.458 0.183- 69 1.09 301 0.771 0.399 0.234- 68 1.09 302 0.657 0.354 0.451- 70 1.09 303 0.539 0.420 0.404- 71 1.09 304 0.356 0.419 0.168- 75 1.08 305 0.479 0.329 0.374- 76 1.08 306 0.347 0.250 0.358- 77 1.08 307 0.099 0.232 0.039- 81 1.08 308 0.227 0.219 0.105- 80 1.09 309 0.172 0.416 0.252- 82 1.10 310 0.049 0.429 0.185- 83 1.08 311 0.447 0.499 0.146- 84 1.10 312 0.519 0.428 0.130- 84 1.10 313 0.547 0.526 0.154- 84 1.10 314 0.471 0.518 0.363- 85 1.10 315 0.422 0.556 0.280- 85 1.10 316 0.524 0.575 0.295- 85 1.10 317 0.610 0.296 0.892- 89 1.12 318 0.856 0.220 0.097- 118 1.12 319 0.826 0.205 0.974- 91 1.09 320 0.846 0.462 0.906- 97 1.11 321 0.747 0.461 0.683- 99 1.10 322 0.680 0.580 0.715- 100 1.09 323 0.790 0.573 0.014- 102 1.08 324 0.688 0.717 0.844- 103 1.09 325 0.866 0.762 0.153- 106 1.09 326 0.816 0.651 0.078- 105 1.08 327 0.680 0.809 0.939- 107 1.09 328 0.733 0.918 0.013- 108 1.09 329 0.653 0.997 0.081- 444 0.97 330 0.834 0.003 0.993- 111 1.08 331 0.821 0.967 0.237- 113 1.08 332 0.740 0.085 0.249- 114 1.07 333 0.840 0.261 0.190- 118 1.09 334 0.641 0.338 0.096- 119 1.09 335 0.750 0.446 0.122- 120 1.09 336 0.880 0.640 0.800- 124 1.07 337 0.916 0.635 0.939- 123 1.09 338 0.014 0.408 0.895- 125 1.08 339 0.993 0.423 0.755- 126 1.09 340 0.640 0.250 0.242- 127 1.09 341 0.730 0.203 0.262- 127 1.08 342 0.642 0.150 0.258- 127 1.09 343 0.604 0.204 0.049- 128 1.09 344 0.572 0.239 0.139- 128 1.10 345 0.574 0.138 0.125- 128 1.09 346 0.388 0.994 0.953- 132 1.07 347 0.120 0.945 0.858- 133 1.09 348 0.217 0.001 0.770- 134 1.10 349 0.528 0.076 0.781- 140 1.08 350 0.507 0.788 0.817- 143 1.10 351 0.568 0.835 0.881- 143 1.10 352 0.655 0.036 0.670- 145 1.09 353 0.672 0.794 0.729- 146 1.08 354 0.920 0.789 0.700- 149 1.09 355 0.781 0.789 0.674- 148 1.10 356 0.779 0.039 0.687- 150 1.09 357 0.917 0.038 0.719- 151 1.08 358 0.003 0.028 0.338- 155 1.08 359 0.999 0.945 0.442- 154 1.08 360 0.120 0.111 0.586- 156 1.08 361 0.137 0.193 0.472- 157 1.09 362 0.249 0.148 0.256- 161 1.09 363 0.027 0.023 0.234- 162 1.08 364 0.131 0.940 0.164- 163 1.08 365 0.383 0.136 0.968- 167 1.09 366 0.268 0.111 0.057- 166 1.09 367 0.429 0.007 0.223- 168 1.10 368 0.533 0.029 0.136- 169 1.08 369 0.142 0.271 0.286- 170 1.09 370 0.190 0.220 0.362- 170 1.10 371 0.102 0.272 0.381- 170 1.10 372 0.975 0.141 0.254- 171 1.09 373 0.038 0.208 0.211- 171 1.10 374 0.984 0.239 0.293- 171 1.09 375 0.290 0.599 0.818- 175 1.09 376 0.127 0.370 0.902- 176 1.09 377 0.196 0.370 0.770- 177 1.09 378 0.426 0.490 0.644- 183 1.08 379 0.314 0.337 0.811- 185 1.08 380 0.421 0.240 0.797- 186 1.08 381 0.575 0.420 0.580- 188 1.09 382 0.567 0.217 0.720- 189 1.07 383 0.822 0.328 0.513- 192 1.08 384 0.704 0.396 0.572- 191 1.09 385 0.623 0.171 0.647- 193 1.08 386 0.740 0.110 0.601- 194 1.08 387 0.791 0.923 0.526- 198 1.10 388 0.748 0.055 0.511- 197 1.09 389 0.971 0.149 0.549- 199 1.08 390 0.980 0.022 0.623- 200 1.10 391 0.974 0.782 0.421- 204 1.09 392 0.101 0.852 0.609- 205 1.09 393 0.200 0.915 0.516- 206 1.08 394 0.353 0.888 0.179- 210 1.07 395 0.380 0.811 0.290- 209 1.09 396 0.166 0.685 0.259- 211 1.09 397 0.138 0.762 0.141- 212 1.10 398 0.903 0.753 0.539- 213 1.10 399 0.860 0.810 0.463- 213 1.09 400 0.825 0.816 0.559- 213 1.09 401 0.034 0.976 0.700- 214 1.10 402 0.048 0.872 0.705- 214 1.08 403 0.034 0.928 0.788- 214 1.09 404 0.501 0.888 0.683- 218 1.09 405 0.229 0.861 0.593- 219 1.09 406 0.287 0.754 0.658- 220 1.09 407 0.411 0.634 0.857- 226 1.09 408 0.335 0.849 0.831- 228 1.09 409 0.404 0.896 0.957- 229 1.07 410 0.451 0.625 0.050- 231 1.09 411 0.550 0.853 0.036- 232 1.07 412 0.485 0.675 0.322- 235 1.09 413 0.474 0.640 0.185- 234 1.09 414 0.569 0.866 0.128- 236 1.07 415 0.582 0.897 0.264- 237 1.09 416 0.366 0.642 0.479- 241 1.09 417 0.500 0.671 0.431- 240 1.09 418 0.425 0.898 0.376- 242 1.10 419 0.287 0.867 0.398- 243 1.09 420 0.045 0.854 0.331- 247 1.08 421 0.139 0.654 0.408- 248 1.10 422 0.060 0.615 0.305- 249 1.10 423 0.058 0.522 0.116- 253 1.08 424 0.980 0.585 0.221- 252 1.09 425 0.999 0.804 0.101- 254 1.09 426 0.071 0.739 0.993- 255 1.09 427 0.170 0.015 0.355- 256 1.09 428 0.196 0.927 0.319- 256 1.08 429 0.236 0.967 0.412- 256 1.08 430 0.175 0.682 0.537- 257 1.10 431 0.087 0.729 0.558- 257 1.10 432 0.175 0.758 0.604- 257 1.10 433 0.385 0.231 0.468- 43 1.09 434 0.339 0.129 0.632- 482 1.02 435 0.019 0.275 0.958- 7 1.22 436 0.936 0.401 0.187- 8 1.22 437 0.029 0.713 0.821- 24 1.39 23 1.39 438 0.517 0.964 0.542- 35 1.43 36 1.43 439 0.833 0.662 0.698- 50 1.23 440 0.964 0.439 0.624- 51 1.22 441 0.782 0.321 0.364- 66 1.39 67 1.40 442 0.267 0.289 0.228- 78 1.34 79 1.38 443 0.475 0.187 0.900- 93 1.23 444 0.606 1.000 0.050- 329 0.97 94 1.36 445 0.861 0.903 0.109- 109 1.38 110 1.39 446 0.950 0.501 0.006- 122 1.27 447 0.370 0.891 0.064- 136 1.23 448 0.100 0.876 0.044- 137 1.24 449 0.088 0.964 0.584- 205 1.40 153 1.43 450 0.283 0.004 0.178- 164 1.36 165 1.37 451 0.188 0.692 0.939- 179 1.22 452 0.103 0.458 0.039- 180 1.20 453 0.846 0.185 0.511- 195 1.36 196 1.37 454 0.291 0.703 0.352- 244 1.35 208 1.40 455 0.473 0.070 0.674- 222 1.29 456 0.232 0.046 0.563- 223 1.23 457 0.539 0.813 0.378- 239 1.38 238 1.39 458 0.964 0.738 0.233- 250 1.34 251 1.39 459 0.582 0.389 0.904- 460 0.700 0.332 0.758- 9 1.38 461 0.710 0.604 0.333- 52 1.40 462 0.642 0.649 0.434- 52 1.40 463 0.884 0.350 0.730- 95 1.39 464 0.868 0.152 0.699- 11 1.49 465 0.283 0.845 0.731- 220 1.41 466 0.382 0.097 0.792- 138 1.37 467 0.250 0.449 0.661- 181 1.43 468 0.330 0.544 0.705- 181 1.38 469 0.372 0.676 0.721- 224 1.39 470 0.498 0.704 0.715- 224 1.42 471 0.863 0.983 0.880- 17 1.39 16 1.40 18 1.44 472 0.983 0.336 0.077- 8 1.44 86 1.45 7 1.49 473 0.767 0.995 0.372- 60 1.37 59 1.39 61 1.43 474 0.898 0.540 0.690- 50 1.43 129 1.43 51 1.43 475 0.734 0.659 0.944- 103 1.37 102 1.39 104 1.42 476 0.524 0.090 0.991- 94 1.35 172 1.41 93 1.49 477 0.686 0.914 0.690- 145 1.38 146 1.41 147 1.42 478 0.234 0.872 0.078- 136 1.39 215 1.42 137 1.45 479 0.588 0.313 0.643- 188 1.37 189 1.37 190 1.38 480 0.121 0.589 0.999- 258 1.40 179 1.42 180 1.42 481 0.511 0.736 0.064- 232 1.39 231 1.40 233 1.42 482 0.343 0.070 0.636- 434 1.02 222 1.34 223 1.44 LATTYP: Found a simple cubic cell. ALAT = 17.1728347300 Lattice vectors: A1 = ( 17.1728347300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.1728347300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.1728347300) 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 : 5064.3763 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 position of ions in fractional coordinates (direct lattice) 0.843127130 0.357637230 0.011723510 0.895693820 0.337615400 0.959200210 0.858826190 0.321796240 0.880461850 0.774754770 0.405816130 0.004098010 0.740808690 0.396436350 0.920994390 0.767054910 0.316384840 0.885379510 0.969460680 0.310861670 0.994396200 0.923201290 0.368932650 0.124954910 0.766144750 0.306448180 0.796232660 0.779108070 0.220234630 0.780192600 0.853203550 0.174913700 0.781437150 0.845705010 0.102165380 0.827783170 0.710954560 0.177627280 0.777884530 0.705043920 0.100090170 0.801536510 0.771777070 0.064257650 0.833322980 0.900375630 0.051606780 0.858851000 0.783559250 0.991403850 0.865544210 0.899415930 0.908232360 0.890151470 0.977651460 0.899470180 0.911799500 0.018053760 0.832503860 0.889139460 0.860271760 0.840763100 0.866583820 0.899785000 0.773669130 0.844463540 0.981638300 0.773078220 0.847024340 0.066685280 0.688517250 0.753688690 0.148872490 0.686591790 0.753943200 0.189648870 0.644351930 0.698081540 0.029217980 0.648349260 0.693000140 0.069808110 0.602729030 0.640389780 0.152560580 0.599901430 0.637922090 0.190935160 0.566743260 0.572405820 0.372543510 0.755598790 0.535899020 0.414291560 0.741556420 0.598759920 0.336737200 0.833518500 0.520959730 0.398726070 0.894230930 0.503585710 0.452266820 0.917624080 0.567175400 0.493914390 0.035772570 0.506950720 0.443660140 0.042295320 0.442641080 0.404952890 0.112305120 0.426902100 0.520258640 0.104979680 0.539905700 0.483029760 0.175490340 0.523614020 0.149641750 0.535809880 0.501632110 0.276339210 0.568718930 0.559765360 0.420254620 0.178024150 0.471834230 0.863962340 0.516384280 0.560288840 0.827261010 0.584731940 0.583281050 0.780600500 0.628270240 0.533948670 0.850389040 0.485799260 0.486973370 0.800021020 0.527125390 0.437177810 0.767830610 0.599063080 0.458659100 0.849289790 0.601630320 0.663997490 0.914731450 0.489561430 0.625601900 0.717603920 0.646180160 0.402173150 0.745762340 0.727815830 0.383241960 0.701977240 0.793496460 0.400456990 0.731657260 0.868848820 0.382615900 0.820465960 0.734628430 0.347745310 0.852541440 0.806713000 0.335722260 0.810891430 0.873764120 0.355715260 0.705571930 0.945976970 0.389941030 0.832225550 0.951602860 0.354561240 0.768007780 0.078041030 0.372637120 0.835630170 0.117693770 0.349957170 0.837771030 0.198055840 0.350398570 0.703376850 0.121706440 0.396152640 0.705234990 0.202936310 0.396128100 0.772718740 0.241539020 0.371635420 0.717441240 0.365236530 0.342097220 0.717996670 0.400577770 0.269377320 0.649070970 0.433574790 0.241341680 0.654370480 0.375409490 0.391920040 0.587916800 0.411941110 0.364171150 0.580960440 0.434349340 0.285871800 0.501450220 0.458778350 0.253863230 0.439788620 0.396528020 0.266272680 0.372336630 0.389011900 0.220791940 0.436032440 0.339124540 0.328982510 0.368000390 0.297478890 0.322335740 0.329369630 0.327765770 0.255157690 0.208249930 0.316671920 0.180316440 0.187365540 0.266686560 0.119833690 0.114413830 0.272482000 0.084640060 0.158232040 0.377016850 0.202609360 0.086287320 0.382977610 0.166237410 0.504556490 0.479361250 0.166177640 0.477732900 0.531902870 0.300872530 0.061313780 0.329959240 0.108593900 0.652306900 0.114542610 0.973351490 0.611160770 0.173655740 0.933013370 0.644380800 0.243374850 0.909831560 0.730307310 0.126626730 0.990352380 0.766114240 0.192299680 0.959350060 0.725378220 0.250020440 0.920627550 0.529191980 0.155223180 0.934828140 0.597267960 0.065344890 0.006657390 0.835070190 0.363269360 0.793061170 0.800091380 0.444129340 0.798015280 0.787314630 0.463723780 0.879983470 0.754407820 0.541086970 0.894855640 0.753102990 0.482961520 0.742553560 0.714115260 0.552364880 0.760852070 0.719930950 0.587608060 0.835141330 0.761506640 0.585096540 0.959901950 0.707583490 0.661769870 0.868379670 0.749281100 0.721626500 0.995859050 0.798006130 0.708712990 0.060518830 0.828721880 0.770126850 0.102289380 0.722168610 0.797058720 0.984045500 0.752973690 0.859250120 0.025546190 0.813309690 0.845955470 0.078146880 0.828149510 0.976428530 0.114207330 0.811911160 0.020887310 0.048719090 0.763462690 0.085670580 0.056271900 0.805116610 0.001497560 0.186221210 0.759330960 0.067607430 0.192930020 0.736209940 0.111723950 0.129777760 0.687800080 0.186283550 0.144790230 0.734647700 0.258583920 0.120711530 0.821810190 0.265202250 0.129559050 0.702581380 0.328053360 0.105482850 0.759128470 0.391149090 0.092750570 0.842131830 0.347687810 0.096321850 0.953658550 0.513691390 0.933238980 0.927034430 0.585558740 0.899881610 0.908372510 0.589375210 0.822605820 0.982831810 0.459019050 0.874821280 0.970849830 0.466533220 0.795702890 0.674813360 0.197557460 0.231591720 0.605619230 0.191295890 0.111299400 0.923200810 0.528753330 0.768719650 0.201894720 0.927924530 0.955697780 0.278395040 0.941517480 0.975462670 0.331700300 0.979116380 0.929738770 0.178552830 0.953281710 0.880549000 0.234449180 0.985654390 0.829995100 0.312768100 0.997279480 0.853992520 0.301771600 0.901853220 0.044873090 0.169426850 0.888551420 0.026646750 0.384878690 0.021826680 0.816552390 0.454606010 0.979096440 0.817850580 0.522857720 0.013359420 0.783549270 0.582761050 0.964668050 0.754101560 0.462586630 0.893846580 0.841694020 0.535105590 0.845212760 0.826610880 0.588238440 0.881987300 0.770685450 0.643401800 0.981137030 0.701243430 0.650184210 0.853329730 0.731433270 0.768649870 0.913671860 0.687295720 0.810036730 0.844167340 0.685755270 0.890000720 0.844766340 0.700414720 0.808772280 0.983741310 0.694154350 0.887183190 0.983110870 0.711653900 0.929566460 0.913617890 0.716557760 0.054378610 0.015390020 0.528378980 0.049480250 0.982304680 0.445576840 0.036049780 0.045294630 0.389220460 0.097369270 0.091813520 0.530667460 0.105943870 0.137622290 0.467134900 0.069702070 0.117236320 0.393513060 0.084470680 0.163723150 0.317584920 0.126798850 0.105313090 0.266358780 0.204881050 0.103402960 0.245375630 0.088301840 0.037601740 0.233063970 0.143085700 0.992122830 0.196902770 0.214453820 0.033734450 0.203659330 0.338836370 0.046179520 0.140514110 0.325823740 0.090735370 0.073123070 0.388113450 0.106303840 0.023620360 0.414718230 0.030784480 0.165562980 0.475884650 0.046004170 0.116839930 0.132735330 0.235739600 0.337497490 0.014817510 0.189631630 0.267244100 0.462186180 0.078504880 0.043362090 0.162237320 0.489497560 0.919719070 0.200998700 0.556194660 0.896126340 0.252059010 0.551224450 0.834408800 0.160754460 0.419308440 0.880817420 0.201045530 0.418375310 0.811043440 0.249383510 0.481427810 0.792489640 0.172915150 0.622912570 0.944161930 0.123241400 0.506769290 0.992592260 0.299562440 0.472162730 0.723654700 0.364317720 0.416788810 0.725520310 0.423880820 0.435755710 0.675134000 0.483150430 0.381827140 0.666902290 0.360865350 0.347004820 0.769761720 0.419003560 0.293121110 0.763444420 0.479850110 0.310947410 0.712176230 0.551228050 0.381102940 0.623422310 0.546204250 0.270286060 0.695623930 0.656247980 0.285441830 0.610048030 0.711923860 0.332910800 0.574806130 0.776748460 0.296457130 0.543743800 0.666183990 0.205971780 0.618005350 0.731453700 0.171011730 0.590328450 0.784627180 0.216166860 0.549892010 0.862535980 0.107813230 0.523826880 0.809749830 0.044690410 0.523155310 0.834703150 0.969124230 0.535077410 0.937386100 0.095802000 0.540630580 0.968147130 0.020200200 0.559505050 0.913755860 0.951907830 0.547194530 0.936755360 0.873559140 0.539511030 0.013739680 0.853529570 0.520807200 0.023939760 0.809947720 0.448825260 0.087818140 0.886933820 0.556888190 0.150968350 0.881484160 0.495070230 0.118980760 0.920186370 0.420560020 0.273291220 0.744638520 0.284079100 0.325015550 0.801684200 0.260379090 0.309523560 0.845620490 0.194479290 0.207270200 0.728948500 0.240291700 0.190944170 0.773251530 0.174236190 0.878036820 0.810208670 0.524161270 0.015981930 0.920892080 0.728090660 0.242282450 0.831660020 0.150074090 0.317075110 0.943252840 0.616327420 0.399208910 0.950019520 0.637506780 0.449603020 0.878014790 0.647810900 0.291833490 0.863719020 0.595945200 0.315213520 0.810607580 0.663741760 0.405165060 0.797235980 0.665616590 0.410413950 0.034280910 0.654134610 0.286563860 0.018939160 0.600946330 0.424122190 0.736807550 0.733865780 0.418934200 0.753321440 0.819558560 0.419027320 0.694523500 0.874467670 0.440704750 0.716825760 0.953686230 0.395814500 0.834148360 0.842330610 0.432310590 0.858714490 0.915992830 0.469322480 0.796241240 0.957876820 0.463750930 0.682245470 0.024722420 0.517513310 0.802508610 0.018441650 0.525363760 0.747598660 0.144233580 0.501693650 0.694911680 0.200582950 0.508917230 0.714338800 0.278818950 0.556171490 0.819726770 0.168353720 0.563525190 0.838921630 0.245989590 0.538999120 0.786132980 0.301574240 0.471928640 0.791811850 0.416784860 0.456810820 0.717572720 0.435339000 0.375755230 0.703976580 0.466381710 0.414045030 0.856769040 0.423122820 0.326332950 0.827688760 0.427554810 0.320142350 0.742891360 0.412416420 0.163758540 0.794135730 0.480837210 0.101773700 0.774861690 0.420333440 0.074260430 0.851857730 0.386882900 0.097744840 0.697520890 0.386794310 0.049348040 0.673546980 0.327491220 0.993077640 0.729131550 0.304984060 0.993697720 0.698265510 0.168924570 0.003911150 0.618851630 0.173624700 0.046760400 0.584034730 0.115893890 0.012454490 0.742334030 0.103833730 0.053469930 0.706293980 0.043891470 0.186171740 0.956300510 0.374211430 0.149448570 0.739748560 0.548573590 0.074789930 0.628219880 0.053418940 0.885896670 0.267374220 0.862312610 0.801702820 0.463534010 0.006271480 0.675344850 0.404520420 0.911387170 0.906264760 0.207351560 0.794271720 0.657521020 0.211167780 0.771854800 0.648648400 0.073496540 0.807776890 0.963309680 0.054506890 0.860479430 0.741055790 0.946897330 0.880339520 0.080238850 0.827235880 0.900485340 0.008215920 0.946117610 0.941701130 0.798315060 0.843295210 0.854124700 0.864890940 0.728928650 0.816441960 0.252606370 0.646001780 0.701886560 0.181083980 0.716601960 0.799909250 0.966845930 0.649984560 0.689837040 0.038153000 0.565751480 0.599825370 0.446916280 0.687841850 0.604847480 0.221321260 0.780970410 0.456311230 0.364502000 0.947162520 0.489627960 0.361299400 0.114036550 0.380581270 0.434162380 0.993347920 0.404277620 0.566883780 0.103100690 0.582423580 0.499020020 0.228503270 0.554950800 0.185323010 0.550459640 0.449940940 0.092005720 0.561738750 0.492366450 0.142568530 0.471639860 0.501448680 0.309102760 0.601989530 0.602908490 0.285874490 0.593232200 0.501603260 0.300607710 0.509114920 0.556432610 0.754929040 0.682857520 0.553474890 0.877333890 0.431791970 0.467991570 0.785639680 0.502606030 0.380532600 0.645230630 0.787449580 0.427322670 0.854888350 0.682790150 0.334666280 0.912717250 0.811996660 0.316924920 0.648620290 0.968587270 0.405003560 0.889014750 0.977443970 0.345438960 0.890047940 0.228630910 0.332717220 0.887579750 0.086282690 0.332383050 0.650463300 0.092835970 0.416224470 0.652145970 0.233947250 0.411253740 0.648564940 0.457557010 0.182642370 0.770988330 0.399410710 0.234432860 0.657323480 0.353625000 0.451319190 0.539479700 0.420479800 0.404102650 0.356147600 0.418849820 0.167657150 0.479248100 0.328526170 0.373691040 0.346838970 0.250380250 0.358481380 0.098616460 0.231763350 0.039345710 0.226997580 0.219206610 0.104952380 0.172070200 0.415641240 0.251592290 0.048520150 0.429147710 0.185262260 0.447136320 0.499437710 0.145717790 0.518856170 0.428092590 0.130417550 0.547257230 0.525761410 0.153786310 0.470965590 0.517967580 0.362893590 0.422047700 0.555825570 0.279978900 0.524473470 0.575020120 0.295020950 0.610429970 0.296168350 0.892004790 0.855956190 0.219840930 0.097305130 0.826446380 0.204585830 0.974199840 0.846360730 0.462078150 0.906039750 0.747245550 0.460780690 0.683058960 0.679687480 0.580496810 0.715356920 0.789909610 0.572794560 0.014378700 0.687546830 0.716515690 0.843694510 0.866184340 0.761861940 0.152711350 0.815811280 0.650821660 0.078250350 0.679577190 0.809344500 0.939018520 0.733220420 0.917895540 0.012659120 0.652718630 0.996807910 0.081293430 0.834159620 0.002575480 0.992861620 0.821071220 0.967333220 0.236803850 0.739744550 0.084977610 0.249380720 0.839843660 0.261237700 0.190083690 0.640628950 0.338358310 0.096070270 0.750423570 0.446490760 0.122193110 0.879678260 0.639809760 0.800104830 0.916215920 0.634899670 0.938610850 0.014178680 0.408110910 0.894843670 0.993194640 0.422915080 0.755428170 0.640398620 0.250282430 0.241594860 0.729635260 0.203431020 0.261857570 0.641728880 0.149816620 0.257843480 0.604117500 0.203769150 0.049367010 0.572117440 0.238756400 0.138696050 0.573890130 0.137923980 0.125311810 0.387870860 0.993768120 0.952815590 0.119911060 0.945189480 0.857981410 0.217259630 0.000848780 0.770431190 0.528355920 0.076111020 0.781190340 0.507371170 0.788102940 0.817292680 0.567893370 0.835494910 0.881059810 0.654584380 0.035666940 0.670260480 0.671746090 0.794112280 0.729079730 0.920265300 0.789064590 0.699525510 0.780914510 0.788653620 0.673737610 0.778792430 0.039231680 0.687391020 0.917303470 0.038053710 0.719167270 0.003275860 0.028249190 0.338045590 0.998937850 0.944546420 0.442189660 0.120350530 0.110539120 0.586409780 0.137393030 0.192689310 0.472306710 0.248702080 0.147852170 0.256456720 0.026970470 0.022915060 0.234378790 0.130888850 0.939988800 0.163957100 0.383295920 0.135643070 0.967744450 0.268124930 0.110886830 0.056569260 0.429351360 0.006839120 0.222960170 0.533314000 0.028692050 0.135748050 0.141843780 0.270981770 0.285640530 0.189839030 0.220471210 0.361624780 0.102229990 0.272209910 0.380545090 0.975438670 0.141415680 0.254317960 0.038419820 0.207866140 0.210778740 0.983521240 0.238703750 0.293246670 0.290277930 0.599038280 0.818449750 0.127023240 0.370304180 0.902417730 0.196241060 0.369771860 0.770462110 0.425873680 0.490418140 0.643662730 0.313902870 0.336513180 0.810613040 0.421015430 0.240059940 0.797229510 0.574955700 0.420389290 0.579711050 0.566815290 0.216647910 0.720257450 0.821985000 0.328053180 0.513028720 0.704474760 0.395978800 0.571906570 0.622615910 0.171450730 0.647172930 0.739753560 0.109844340 0.600987510 0.791275400 0.922893130 0.525755980 0.748362080 0.055008470 0.510731970 0.970662350 0.148575020 0.549327190 0.979758820 0.021567170 0.622582260 0.973677900 0.782401170 0.421180180 0.101291450 0.852266940 0.608626780 0.199833310 0.915015960 0.516114910 0.352996250 0.887671580 0.178886100 0.379940880 0.811224340 0.290240750 0.165670070 0.684941990 0.258890630 0.137835020 0.762371180 0.140583410 0.902505160 0.752912640 0.538616810 0.859798600 0.809990900 0.463364110 0.825284260 0.816014880 0.558651580 0.033910410 0.975738410 0.700351810 0.048492820 0.872006960 0.705416300 0.034170290 0.927590630 0.788473260 0.501374600 0.888090540 0.682763130 0.228664190 0.861309710 0.592690810 0.286825280 0.753959660 0.658477080 0.410518980 0.633806780 0.857144880 0.335001260 0.848984140 0.831093490 0.403903430 0.895997910 0.957031450 0.450932200 0.625207020 0.049549420 0.550489640 0.852802480 0.035738110 0.484613670 0.674721120 0.321617080 0.473586100 0.640199370 0.185417450 0.569408040 0.865665960 0.127983960 0.582484650 0.896797690 0.264232250 0.365714110 0.642299100 0.478766990 0.499583810 0.670876950 0.431043740 0.425205040 0.898423630 0.375911720 0.286609760 0.867229830 0.398321430 0.045189080 0.853666650 0.330906880 0.139491230 0.653654600 0.408490870 0.059657930 0.614526740 0.305353200 0.058209520 0.522393920 0.116381000 0.979860110 0.584965130 0.221279240 0.999249690 0.804314210 0.101084400 0.070758990 0.739109090 0.992675520 0.170199800 0.014767250 0.355032700 0.195939230 0.927280010 0.319039070 0.235706290 0.967194450 0.411652160 0.174910190 0.682382210 0.536709480 0.087134860 0.729059430 0.558305760 0.174757270 0.757832130 0.604480370 0.385004360 0.230705550 0.467575620 0.338991010 0.128706840 0.631700730 0.019150590 0.274786230 0.958251130 0.936317050 0.401114950 0.186688980 0.029315820 0.712708160 0.821186400 0.517145520 0.963575790 0.541852840 0.832623070 0.662482780 0.698094230 0.964071170 0.438674620 0.623865210 0.782250020 0.321290920 0.364284250 0.266962530 0.289232100 0.228056870 0.475113080 0.186670830 0.900472790 0.605522130 0.999777580 0.050224520 0.861093420 0.902608000 0.109451610 0.949951960 0.500642170 0.005781310 0.369834890 0.890836250 0.064486450 0.100125240 0.875875710 0.043673750 0.088267540 0.963768880 0.584077100 0.283270070 0.003816710 0.178440860 0.188213480 0.692156120 0.938916710 0.102938480 0.458453710 0.038720070 0.846246310 0.185110490 0.511306690 0.290572750 0.702717280 0.351977450 0.473012960 0.070388170 0.673599960 0.231769440 0.045750330 0.562862760 0.538606890 0.813003690 0.377754560 0.964351920 0.738202960 0.233244750 0.581811560 0.388540360 0.903624240 0.700301890 0.332409540 0.757918260 0.710485220 0.603929500 0.333055270 0.642363950 0.648638280 0.433692470 0.884424820 0.350019210 0.730379630 0.868442490 0.151860980 0.699126330 0.283216020 0.844597660 0.731387810 0.381568800 0.097491110 0.791620930 0.249892100 0.449106760 0.660782610 0.329888050 0.544393610 0.705127900 0.372142940 0.675927920 0.721429560 0.497678690 0.703849980 0.715237130 0.862654590 0.982649770 0.880404390 0.983257890 0.335511230 0.076602790 0.767319090 0.994997570 0.372070840 0.898173450 0.539747080 0.690043710 0.733828860 0.659253440 0.943942950 0.524144060 0.089629650 0.991069380 0.686040740 0.913879380 0.689687480 0.234280510 0.871697840 0.078417980 0.587876430 0.313145170 0.642552370 0.120939700 0.589210420 0.998505030 0.511274410 0.735587940 0.063863430 0.343049240 0.069745950 0.636424860 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.058231504 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 1.000000000 Length of vectors 0.058231504 0.058231504 0.058231504 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= 990 number of dos NEDOS = 301 number of ions NIONS = 482 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 5737 max aug-charges IRDMAX= 3798 dimension x,y,z NGX = 112 NGY = 112 NGZ = 112 dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224 support grid NGXF= 224 NGYF= 224 NGZF= 224 ions per type = 258 176 24 12 12 NGX,Y,Z is equivalent to a cutoff of 10.84, 10.84, 10.84 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.68, 21.68, 21.68 a.u. SYSTEM = Optical_6FDABAPP_6_geofrom1020 POSCAR = Optical_6FDABAPP_6_geofrom1020 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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. 28.00 28.00 28.00*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 = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 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= -0.674E-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 16.00 19.00 14.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 7.00 5.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.72 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1496.0000 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 = 0.25E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.51 70.90 Fermi-wavevector in a.u.,A,eV,Ry = 1.090293 2.060356 16.173785 1.188740 Thomas-Fermi vector in A = 2.226515 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 242 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 : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 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) 0.84312713 0.35763723 0.01172351 0.89569382 0.33761540 0.95920021 0.85882619 0.32179624 0.88046185 0.77475477 0.40581613 0.00409801 0.74080869 0.39643635 0.92099439 0.76705491 0.31638484 0.88537951 0.96946068 0.31086167 0.99439620 0.92320129 0.36893265 0.12495491 0.76614475 0.30644818 0.79623266 0.77910807 0.22023463 0.78019260 0.85320355 0.17491370 0.78143715 0.84570501 0.10216538 0.82778317 0.71095456 0.17762728 0.77788453 0.70504392 0.10009017 0.80153651 0.77177707 0.06425765 0.83332298 0.90037563 0.05160678 0.85885100 0.78355925 0.99140385 0.86554421 0.89941593 0.90823236 0.89015147 0.97765146 0.89947018 0.91179950 0.01805376 0.83250386 0.88913946 0.86027176 0.84076310 0.86658382 0.89978500 0.77366913 0.84446354 0.98163830 0.77307822 0.84702434 0.06668528 0.68851725 0.75368869 0.14887249 0.68659179 0.75394320 0.18964887 0.64435193 0.69808154 0.02921798 0.64834926 0.69300014 0.06980811 0.60272903 0.64038978 0.15256058 0.59990143 0.63792209 0.19093516 0.56674326 0.57240582 0.37254351 0.75559879 0.53589902 0.41429156 0.74155642 0.59875992 0.33673720 0.83351850 0.52095973 0.39872607 0.89423093 0.50358571 0.45226682 0.91762408 0.56717540 0.49391439 0.03577257 0.50695072 0.44366014 0.04229532 0.44264108 0.40495289 0.11230512 0.42690210 0.52025864 0.10497968 0.53990570 0.48302976 0.17549034 0.52361402 0.14964175 0.53580988 0.50163211 0.27633921 0.56871893 0.55976536 0.42025462 0.17802415 0.47183423 0.86396234 0.51638428 0.56028884 0.82726101 0.58473194 0.58328105 0.78060050 0.62827024 0.53394867 0.85038904 0.48579926 0.48697337 0.80002102 0.52712539 0.43717781 0.76783061 0.59906308 0.45865910 0.84928979 0.60163032 0.66399749 0.91473145 0.48956143 0.62560190 0.71760392 0.64618016 0.40217315 0.74576234 0.72781583 0.38324196 0.70197724 0.79349646 0.40045699 0.73165726 0.86884882 0.38261590 0.82046596 0.73462843 0.34774531 0.85254144 0.80671300 0.33572226 0.81089143 0.87376412 0.35571526 0.70557193 0.94597697 0.38994103 0.83222555 0.95160286 0.35456124 0.76800778 0.07804103 0.37263712 0.83563017 0.11769377 0.34995717 0.83777103 0.19805584 0.35039857 0.70337685 0.12170644 0.39615264 0.70523499 0.20293631 0.39612810 0.77271874 0.24153902 0.37163542 0.71744124 0.36523653 0.34209722 0.71799667 0.40057777 0.26937732 0.64907097 0.43357479 0.24134168 0.65437048 0.37540949 0.39192004 0.58791680 0.41194111 0.36417115 0.58096044 0.43434934 0.28587180 0.50145022 0.45877835 0.25386323 0.43978862 0.39652802 0.26627268 0.37233663 0.38901190 0.22079194 0.43603244 0.33912454 0.32898251 0.36800039 0.29747889 0.32233574 0.32936963 0.32776577 0.25515769 0.20824993 0.31667192 0.18031644 0.18736554 0.26668656 0.11983369 0.11441383 0.27248200 0.08464006 0.15823204 0.37701685 0.20260936 0.08628732 0.38297761 0.16623741 0.50455649 0.47936125 0.16617764 0.47773290 0.53190287 0.30087253 0.06131378 0.32995924 0.10859390 0.65230690 0.11454261 0.97335149 0.61116077 0.17365574 0.93301337 0.64438080 0.24337485 0.90983156 0.73030731 0.12662673 0.99035238 0.76611424 0.19229968 0.95935006 0.72537822 0.25002044 0.92062755 0.52919198 0.15522318 0.93482814 0.59726796 0.06534489 0.00665739 0.83507019 0.36326936 0.79306117 0.80009138 0.44412934 0.79801528 0.78731463 0.46372378 0.87998347 0.75440782 0.54108697 0.89485564 0.75310299 0.48296152 0.74255356 0.71411526 0.55236488 0.76085207 0.71993095 0.58760806 0.83514133 0.76150664 0.58509654 0.95990195 0.70758349 0.66176987 0.86837967 0.74928110 0.72162650 0.99585905 0.79800613 0.70871299 0.06051883 0.82872188 0.77012685 0.10228938 0.72216861 0.79705872 0.98404550 0.75297369 0.85925012 0.02554619 0.81330969 0.84595547 0.07814688 0.82814951 0.97642853 0.11420733 0.81191116 0.02088731 0.04871909 0.76346269 0.08567058 0.05627190 0.80511661 0.00149756 0.18622121 0.75933096 0.06760743 0.19293002 0.73620994 0.11172395 0.12977776 0.68780008 0.18628355 0.14479023 0.73464770 0.25858392 0.12071153 0.82181019 0.26520225 0.12955905 0.70258138 0.32805336 0.10548285 0.75912847 0.39114909 0.09275057 0.84213183 0.34768781 0.09632185 0.95365855 0.51369139 0.93323898 0.92703443 0.58555874 0.89988161 0.90837251 0.58937521 0.82260582 0.98283181 0.45901905 0.87482128 0.97084983 0.46653322 0.79570289 0.67481336 0.19755746 0.23159172 0.60561923 0.19129589 0.11129940 0.92320081 0.52875333 0.76871965 0.20189472 0.92792453 0.95569778 0.27839504 0.94151748 0.97546267 0.33170030 0.97911638 0.92973877 0.17855283 0.95328171 0.88054900 0.23444918 0.98565439 0.82999510 0.31276810 0.99727948 0.85399252 0.30177160 0.90185322 0.04487309 0.16942685 0.88855142 0.02664675 0.38487869 0.02182668 0.81655239 0.45460601 0.97909644 0.81785058 0.52285772 0.01335942 0.78354927 0.58276105 0.96466805 0.75410156 0.46258663 0.89384658 0.84169402 0.53510559 0.84521276 0.82661088 0.58823844 0.88198730 0.77068545 0.64340180 0.98113703 0.70124343 0.65018421 0.85332973 0.73143327 0.76864987 0.91367186 0.68729572 0.81003673 0.84416734 0.68575527 0.89000072 0.84476634 0.70041472 0.80877228 0.98374131 0.69415435 0.88718319 0.98311087 0.71165390 0.92956646 0.91361789 0.71655776 0.05437861 0.01539002 0.52837898 0.04948025 0.98230468 0.44557684 0.03604978 0.04529463 0.38922046 0.09736927 0.09181352 0.53066746 0.10594387 0.13762229 0.46713490 0.06970207 0.11723632 0.39351306 0.08447068 0.16372315 0.31758492 0.12679885 0.10531309 0.26635878 0.20488105 0.10340296 0.24537563 0.08830184 0.03760174 0.23306397 0.14308570 0.99212283 0.19690277 0.21445382 0.03373445 0.20365933 0.33883637 0.04617952 0.14051411 0.32582374 0.09073537 0.07312307 0.38811345 0.10630384 0.02362036 0.41471823 0.03078448 0.16556298 0.47588465 0.04600417 0.11683993 0.13273533 0.23573960 0.33749749 0.01481751 0.18963163 0.26724410 0.46218618 0.07850488 0.04336209 0.16223732 0.48949756 0.91971907 0.20099870 0.55619466 0.89612634 0.25205901 0.55122445 0.83440880 0.16075446 0.41930844 0.88081742 0.20104553 0.41837531 0.81104344 0.24938351 0.48142781 0.79248964 0.17291515 0.62291257 0.94416193 0.12324140 0.50676929 0.99259226 0.29956244 0.47216273 0.72365470 0.36431772 0.41678881 0.72552031 0.42388082 0.43575571 0.67513400 0.48315043 0.38182714 0.66690229 0.36086535 0.34700482 0.76976172 0.41900356 0.29312111 0.76344442 0.47985011 0.31094741 0.71217623 0.55122805 0.38110294 0.62342231 0.54620425 0.27028606 0.69562393 0.65624798 0.28544183 0.61004803 0.71192386 0.33291080 0.57480613 0.77674846 0.29645713 0.54374380 0.66618399 0.20597178 0.61800535 0.73145370 0.17101173 0.59032845 0.78462718 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10.94779857 7.72095836 15.07800288 11.12474952 5.01160829 14.83250398 10.23406843 5.41310968 13.92043000 11.39832755 6.95783261 13.69080173 11.43052369 7.04797093 0.58870040 11.23334555 4.92111381 0.32523906 10.31995201 7.28338027 12.65307428 12.60255575 7.19428778 12.93666459 14.07414370 7.19588691 11.92693728 15.01708877 7.56814984 12.30993031 16.37749601 6.79725699 14.32469193 14.46520435 7.42399831 14.74656202 15.73019348 8.05959738 13.67371922 16.44946032 7.96391808 11.71608870 0.42455403 8.88717054 13.78134773 0.31669541 9.02198502 12.83838823 2.47689943 8.61550214 11.93360343 3.44457785 8.73955148 12.26722215 4.78811175 9.55104108 14.07703234 2.89111061 9.67732495 14.40666250 4.22433857 9.25614281 13.50013174 5.17888458 8.10435254 13.59765404 7.15737752 7.84473671 12.32275773 7.47600470 6.45278246 12.08927346 8.00909603 7.11032687 14.71315313 7.26621826 5.60406182 14.21376228 7.34232809 5.49775167 12.75755055 7.08235902 2.81219834 13.63756164 8.25733794 1.74774293 13.30657174 7.21831670 1.27526209 14.62881201 6.64387610 1.67855598 11.97841096 6.64235476 0.84744574 11.56671097 5.62395260 17.05395819 12.52125560 5.23744086 17.06460672 11.99119820 2.90091372 0.06716553 10.62743676 2.98162828 0.80300862 10.02953189 1.99022662 0.21387890 12.74797961 1.78311948 0.91823027 12.12906979 0.75374096 3.19709652 16.42239061 6.42627104 2.56645559 12.70357976 9.42056360 1.28435511 10.78831617 0.91735463 15.21335710 4.59157329 14.80835194 13.76751003 7.96019295 0.10769909 11.59758549 6.94676232 15.65110125 15.56313495 3.56081407 13.63989698 11.29149981 3.62634939 13.25493492 11.13913177 1.26214393 13.87181903 16.54275793 0.93603781 14.77687104 12.72602861 16.26091135 15.11792508 1.37792851 14.20598505 15.46388592 0.14109064 16.24752135 16.17167787 13.70933259 14.48176927 14.66774231 14.85262917 12.51777124 14.02062285 4.33796744 11.09368180 12.05338189 3.10972526 12.30608703 13.73670935 16.60348537 11.16207743 11.84645748 0.65519516 9.71555666 10.30070195 7.67481941 11.81219441 10.38694581 3.80071342 13.41147578 7.83615734 6.25953260 16.26546542 8.40830004 6.20453488 1.95833083 6.53565925 7.45579880 17.05859966 6.94259275 9.73500147 1.77053111 10.00186388 8.56958833 3.92404889 9.53007837 3.18252142 9.45295242 7.72676140 1.57999902 9.64664672 8.45532767 2.44830580 8.09939337 8.61129531 5.30817061 10.33786671 10.35364786 4.90927537 10.18747853 8.61394988 5.16228652 8.74294638 9.55552525 12.96427164 11.72659934 9.50473281 15.06630990 7.41509214 8.03674189 13.49166038 8.63117029 6.53482345 11.08043897 13.52274150 7.33834159 14.68085635 11.72544240 5.74716872 15.67394249 13.94428444 5.44249927 11.13864904 16.63338911 6.95505920 15.26690337 16.78548375 5.93216617 15.28464618 3.92624083 5.71369783 15.24226036 1.48171838 5.70795918 11.17029875 1.59425677 7.14775403 11.19919496 4.01753746 7.06239251 11.13769853 7.85755091 3.13648723 13.24005517 6.85901411 4.02587676 11.28810749 6.07274368 7.75042986 9.26439573 7.22083011 6.93958802 6.11606387 7.19283874 2.87914853 8.23004842 5.64172562 6.41733447 5.95620831 4.29973865 6.15614149 1.69352417 3.98003371 0.67567738 3.89819193 3.76439889 1.80232988 2.95493311 7.13773832 4.32055282 0.83322852 7.36968270 3.18147817 7.67859813 8.57676125 2.50238752 8.91023126 7.35156330 2.23963903 9.39795797 9.02881380 2.64094689 8.08781424 8.89497165 6.23191165 7.24775540 9.54510065 4.80803138 9.00669622 9.87472549 5.06634602 10.48281299 5.08605013 15.31825084 14.69919419 3.77529196 1.67100492 14.19242710 3.51331865 16.72977285 14.53441294 7.93519170 15.55927089 12.83232433 7.91291064 11.73005863 11.67216076 9.96877578 12.28470616 13.56498718 9.83650631 0.24692304 11.80712808 12.30460553 14.48862638 14.87484052 13.08332918 2.62248677 14.00979228 11.17645281 1.34378033 11.67026677 13.89873934 16.12560985 12.59147309 15.76286841 0.21739298 11.20902916 17.11801750 1.39603864 14.32488529 0.04422829 17.05024851 14.10012036 16.61185352 4.06659338 12.70351090 1.45930645 4.28257389 14.42249637 4.48619185 3.26427579 11.00141508 5.81057134 1.64979887 12.88689995 7.66751203 2.09840208 15.10656937 10.98734727 13.74006801 15.73402457 10.90302710 16.11860900 0.24348813 7.00842121 15.36700245 17.05596741 7.26265077 12.97284311 10.99745966 4.29805881 4.14886860 12.52990573 3.49348729 4.49683677 11.02030400 2.57277606 4.42790347 10.37440999 3.49929394 0.84777150 9.82487824 4.10012420 2.38180434 9.85532036 2.36854571 2.15195900 6.66084218 17.06581568 16.36254466 2.05921282 16.23158273 14.73397296 3.73096372 0.01457596 13.23048750 9.07336889 1.30704197 13.41525260 8.71300125 13.53396154 14.03523212 9.75233899 14.34781601 15.13029450 11.24106937 0.61250247 11.51027245 11.53578458 13.63715894 12.52036571 15.80356390 13.55047580 12.01283597 13.41051582 13.54341828 11.56998463 13.37407369 0.67371916 11.80445238 15.75270089 0.65349007 12.35014067 0.05625580 0.48511867 5.80520105 17.15459460 16.22053957 7.59364995 2.06675976 1.89827004 10.07031824 2.35942780 3.30902167 8.11084507 4.27091972 2.53904088 4.40408887 0.46315942 0.39351654 4.02494822 2.24773259 16.14227231 2.81560818 6.58227749 2.32937602 16.61891550 4.60446511 1.90424121 0.97145455 7.37317995 0.11744708 3.82885815 9.15851318 0.49272383 2.33117883 2.43585979 4.65352515 4.90525761 3.26007429 3.78611565 6.21012258 1.75557872 4.67461580 6.53503794 16.75104707 2.42850810 4.36736030 0.65977722 3.56965087 3.61966847 16.88984771 4.09922005 5.03587660 4.98489492 10.28718538 14.05510229 2.18134911 6.35917248 15.49707053 3.37001529 6.35003104 13.23101848 7.31345832 8.42186967 11.05351368 5.39060211 5.77888522 13.92052377 7.23002840 4.12250967 13.69069062 9.87361921 7.21927580 9.95528205 9.73382530 3.72045875 12.36886215 14.11581256 5.63360304 8.81015742 12.09782862 6.80007849 9.82125701 10.69208012 2.94429505 11.11379377 12.70366563 1.88633870 10.32065918 13.58844167 15.84869119 9.02872055 12.85149832 0.94465136 8.77071571 16.66902412 2.55145426 9.43350505 16.82523629 0.37036945 10.69150226 16.72080966 13.43604598 7.23285762 1.73946133 14.63583931 10.45184711 3.43170441 15.71341786 8.86315605 6.06194626 15.24383734 3.07198143 6.52466194 13.93102152 4.98425643 2.84502473 11.76239559 4.44588600 2.36701802 13.09207428 2.41421567 15.49857196 12.92964433 9.24957746 14.76517926 13.90983986 7.95727528 14.17247020 14.01328867 9.59363125 0.58233787 16.75619445 12.02702589 0.83275918 14.97483141 12.11399754 0.58680074 15.92936059 13.54032098 8.61002314 15.25103207 11.72497839 3.92681234 14.79112930 10.17818133 4.92560313 12.94762463 11.30791807 7.04977460 10.88425908 14.71960736 5.75292127 14.57946432 14.27223115 6.93616685 15.38682403 16.43494292 7.74378415 10.73657683 0.85090400 9.45346761 14.64503605 0.61372466 8.32219046 11.58687428 5.52307696 8.13281583 10.99403798 3.18414322 9.77835016 14.86593846 2.19784739 10.00291263 15.40055852 4.53761676 6.28034797 11.03009629 8.22178639 8.57927020 11.52085899 7.40224291 7.30197588 15.42848052 6.45546984 4.92190204 14.89279454 6.84030809 0.77602460 14.65987629 5.68260916 2.39545984 11.22510242 7.01494620 1.02449577 10.55316614 5.24378004 0.99962247 8.97098445 1.99859168 16.82697573 10.04550950 3.79999182 17.15994978 13.81235500 1.73590569 1.21513244 12.69259825 17.04705265 2.92281304 0.25359554 6.09691788 3.36483201 15.92402636 5.47880522 4.04774516 16.60947044 7.06923451 3.00370379 11.71843692 9.21682320 1.49635255 12.52001710 9.58769255 3.00107772 13.01412592 10.38064149 6.61161624 3.96186828 8.02959885 5.82143659 2.21026129 10.84809224 0.32886992 4.71885851 16.45588829 16.07921795 6.88828074 3.20597900 0.50343573 12.23921944 14.10209833 8.88085455 16.54732779 9.30514927 14.29849837 11.37670729 11.98825684 16.55583487 7.53328675 10.71353415 13.43345031 5.51747587 6.25579322 4.58450341 4.96693505 3.91638294 8.15903840 3.20566731 15.46367040 10.39853146 17.16901515 0.86249738 14.78741499 15.50033801 1.87959441 16.31336801 8.59744524 0.09928148 6.35111344 15.29818369 1.10741515 1.71943420 15.04126881 0.75000209 1.51580388 16.55064369 10.03025951 4.86455010 0.06554373 3.06433540 3.23215899 11.88628266 16.12386149 1.76774550 7.87294979 0.66493336 14.53244802 3.17887185 8.78058528 4.98995781 12.06764771 6.04445058 8.12297339 1.20876441 11.56762079 3.98013829 0.78566286 9.66594915 9.24940711 13.96157800 6.48711663 16.56065614 12.67703743 4.00547354 9.99135376 6.67233939 15.51778973 12.02616862 5.70841409 13.01560502 12.20104526 10.37118149 5.71950311 11.03120995 11.13895798 7.44772911 15.18808126 6.01082205 12.54268868 14.91361935 2.60788351 12.00598092 4.86362190 14.50413603 12.56000198 6.55261794 1.67419872 13.59437540 4.29135573 7.71243617 11.34751055 5.66511296 9.34878149 12.10904489 6.39074920 11.60759846 12.38899060 8.54655389 12.08709938 12.28264903 14.81422470 16.87488210 15.11903909 16.88532524 5.76167890 1.31548705 13.17704392 17.08692883 6.38951104 15.42418422 9.26898740 11.85000659 12.60192173 11.32125037 16.21017627 9.00103932 1.53919517 17.01947067 11.78126425 15.69389956 11.84388911 4.02326048 14.96952294 1.34665901 10.09550477 5.37759025 11.03444566 2.07687748 10.11841316 17.14716186 8.78003094 12.63213012 1.09671613 5.89112790 1.19773567 10.92921894 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91965 maximum and minimum number of plane-waves per node : 91965 91965 maximum number of plane-waves: 91965 maximum index in each direction: IXMAX= 28 IYMAX= 28 IZMAX= 28 IXMIN= -28 IYMIN= -28 IZMIN= -28 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 120 to avoid them WARNING: aliasing errors must be expected set NGY to 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 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 1179718. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 152609. kBytes fftplans : 132868. kBytes grid : 359604. kBytes one-center: 1480. kBytes wavefun : 503157. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 57 NGY = 57 NGZ = 57 (NGX =224 NGY =224 NGZ =224) gives a total of 185193 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1496.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 5550 Maximum index for augmentation-charges 1215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.103 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) : 0.7787552E+04 (-0.6232373E+05) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -58066.07159767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5192.89466593 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = -0.01037759 eigenvalues EBANDS = -5080.78071654 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7787.55224067 eV energy without entropy = 7787.56261826 energy(sigma->0) = 7787.55569987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2484 total energy-change (2. order) :-0.1028641E+05 (-0.9898418E+04) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -58066.07159767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5192.89466593 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = 0.04672602 eigenvalues EBANDS = -15367.25129099 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2498.86123016 eV energy without entropy = -2498.90795618 energy(sigma->0) = -2498.87680550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.9490938E+03 (-0.9381908E+03) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -58066.07159767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5192.89466593 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = 0.04075850 eigenvalues EBANDS = -16316.33913841 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3447.95504511 eV energy without entropy = -3447.99580361 energy(sigma->0) = -3447.96863128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.2622460E+02 (-0.2610838E+02) number of electron 1496.0000000 magnetization augmentation part 1496.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -58066.07159767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5192.89466593 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = 0.04067438 eigenvalues EBANDS = -16342.56365259 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3474.17964341 eV energy without entropy = -3474.22031778 energy(sigma->0) = -3474.19320153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2529 total energy-change (2. order) :-0.9134838E+00 (-0.9122436E+00) number of electron 1495.9999940 magnetization augmentation part 66.8637407 magnetization Broyden mixing: rms(total) = 0.91957E+01 rms(broyden)= 0.91892E+01 rms(prec ) = 0.10204E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -58066.07159767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5192.89466593 PAW double counting = 45621.15074617 -45888.29879282 entropy T*S EENTRO = 0.04070181 eigenvalues EBANDS = -16343.47716383 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3475.09312721 eV energy without entropy = -3475.13382902 energy(sigma->0) = -3475.10669448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2241 total energy-change (2. order) : 0.2099415E+03 (-0.3507622E+02) number of electron 1495.9999939 magnetization augmentation part 62.4820407 magnetization Broyden mixing: rms(total) = 0.51654E+01 rms(broyden)= 0.51636E+01 rms(prec ) = 0.56505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 1.4704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -60019.40537372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5309.11220833 PAW double counting = 73850.77482510 -74147.16732606 entropy T*S EENTRO = -0.05360456 eigenvalues EBANDS = -14267.08069380 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3265.15165151 eV energy without entropy = -3265.09804696 energy(sigma->0) = -3265.13378333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.3752395E+02 (-0.1798706E+02) number of electron 1495.9999943 magnetization augmentation part 62.0371491 magnetization Broyden mixing: rms(total) = 0.26809E+01 rms(broyden)= 0.26791E+01 rms(prec ) = 0.29850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 0.7640 1.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -61297.41076440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5384.31289246 PAW double counting = 104644.87379881 -104950.23532063 entropy T*S EENTRO = -0.00497119 eigenvalues EBANDS = -13017.83165018 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3227.62770195 eV energy without entropy = -3227.62273076 energy(sigma->0) = -3227.62604489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) : 0.1102011E+02 (-0.3932195E+01) number of electron 1495.9999941 magnetization augmentation part 61.6660134 magnetization Broyden mixing: rms(total) = 0.14608E+01 rms(broyden)= 0.14603E+01 rms(prec ) = 0.16516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.1552 1.0022 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -61817.44525650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5417.88657163 PAW double counting = 122573.29367543 -122881.53030974 entropy T*S EENTRO = -0.08854856 eigenvalues EBANDS = -12517.39204139 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3216.60759594 eV energy without entropy = -3216.51904738 energy(sigma->0) = -3216.57807976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.6972938E+00 (-0.3139738E+01) number of electron 1495.9999944 magnetization augmentation part 61.3013619 magnetization Broyden mixing: rms(total) = 0.11840E+01 rms(broyden)= 0.11813E+01 rms(prec ) = 0.15820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 2.2917 1.3465 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -61993.39947872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5428.58199497 PAW double counting = 131489.11202791 -131796.83310704 entropy T*S EENTRO = 0.00845183 eigenvalues EBANDS = -12353.44309192 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3217.30488978 eV energy without entropy = -3217.31334161 energy(sigma->0) = -3217.30770706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.2599293E+01 (-0.6850711E+00) number of electron 1495.9999941 magnetization augmentation part 61.1704944 magnetization Broyden mixing: rms(total) = 0.65711E+00 rms(broyden)= 0.65449E+00 rms(prec ) = 0.88285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 2.3275 1.5247 0.6867 0.6867 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62029.07788305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.03790550 PAW double counting = 135049.17819262 -135356.29478582 entropy T*S EENTRO = 0.03525587 eigenvalues EBANDS = -12319.25259486 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.70559656 eV energy without entropy = -3214.74085242 energy(sigma->0) = -3214.71734851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) : 0.2474859E+00 (-0.6988982E+00) number of electron 1495.9999943 magnetization augmentation part 61.1904482 magnetization Broyden mixing: rms(total) = 0.50558E+00 rms(broyden)= 0.50413E+00 rms(prec ) = 0.71374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 2.3219 1.6497 0.7961 0.6721 0.6721 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62050.99928925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.26595816 PAW double counting = 136368.94719315 -136675.34746000 entropy T*S EENTRO = -0.03667018 eigenvalues EBANDS = -12297.95615568 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.45811062 eV energy without entropy = -3214.42144043 energy(sigma->0) = -3214.44588722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2403 total energy-change (2. order) :-0.1311416E+00 (-0.2529184E+00) number of electron 1495.9999943 magnetization augmentation part 61.2363741 magnetization Broyden mixing: rms(total) = 0.56964E+00 rms(broyden)= 0.56806E+00 rms(prec ) = 0.81281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 2.3103 1.6996 0.7716 0.7369 0.7369 0.3223 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62050.01985955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.18010947 PAW double counting = 136889.85233323 -137195.71506043 entropy T*S EENTRO = -0.05693880 eigenvalues EBANDS = -12299.49814933 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.58925222 eV energy without entropy = -3214.53231341 energy(sigma->0) = -3214.57027262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2331 total energy-change (2. order) : 0.4119082E+00 (-0.1302446E+00) number of electron 1495.9999942 magnetization augmentation part 61.2864562 magnetization Broyden mixing: rms(total) = 0.19463E+00 rms(broyden)= 0.19283E+00 rms(prec ) = 0.26338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9209 2.2781 1.7342 0.7219 0.7219 0.7026 0.7026 0.2940 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62057.15604400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.15573140 PAW double counting = 137075.81727201 -137381.41978312 entropy T*S EENTRO = -0.15704432 eigenvalues EBANDS = -12292.08578921 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.17734404 eV energy without entropy = -3214.02029972 energy(sigma->0) = -3214.12499594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.5052391E-01 (-0.9359675E-01) number of electron 1495.9999942 magnetization augmentation part 61.2721914 magnetization Broyden mixing: rms(total) = 0.25393E+00 rms(broyden)= 0.25318E+00 rms(prec ) = 0.34664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 2.2208 1.7988 1.0370 0.7864 0.7310 0.7310 0.2789 0.2789 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62067.69038637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.27208732 PAW double counting = 137100.43064032 -137405.92166670 entropy T*S EENTRO = -0.10177854 eigenvalues EBANDS = -12281.88507717 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.22786795 eV energy without entropy = -3214.12608941 energy(sigma->0) = -3214.19394177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.4042625E-01 (-0.6378398E-01) number of electron 1495.9999942 magnetization augmentation part 61.2809077 magnetization Broyden mixing: rms(total) = 0.15681E+00 rms(broyden)= 0.15589E+00 rms(prec ) = 0.21243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 2.1808 1.8604 1.0439 0.9041 0.6825 0.6081 0.6081 0.2982 0.2255 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62080.04774394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.54577060 PAW double counting = 137098.52644877 -137403.91828385 entropy T*S EENTRO = -0.13265651 eigenvalues EBANDS = -12269.82928997 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.18744170 eV energy without entropy = -3214.05478519 energy(sigma->0) = -3214.14322287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.8569123E-02 (-0.2774078E-01) number of electron 1495.9999942 magnetization augmentation part 61.2874244 magnetization Broyden mixing: rms(total) = 0.14524E+00 rms(broyden)= 0.14465E+00 rms(prec ) = 0.20455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 2.1201 2.1201 1.0782 0.9481 0.9481 0.6719 0.6719 0.2884 0.2453 0.2032 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62088.79596706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.72501403 PAW double counting = 137099.30116643 -137404.65214802 entropy T*S EENTRO = -0.13060098 eigenvalues EBANDS = -12261.31178842 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19601083 eV energy without entropy = -3214.06540985 energy(sigma->0) = -3214.15247717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.3024918E-02 (-0.2363177E-01) number of electron 1495.9999942 magnetization augmentation part 61.2858014 magnetization Broyden mixing: rms(total) = 0.13665E+00 rms(broyden)= 0.13622E+00 rms(prec ) = 0.19839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 2.1941 2.1941 1.1847 1.1847 0.7188 0.7188 0.6778 0.3445 0.2723 0.2441 0.1753 0.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62098.84329340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5432.96089053 PAW double counting = 137092.84552049 -137398.13509268 entropy T*S EENTRO = -0.13374245 eigenvalues EBANDS = -12251.56163143 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19903574 eV energy without entropy = -3214.06529330 energy(sigma->0) = -3214.15445493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) : 0.8426889E-02 (-0.1661081E-01) number of electron 1495.9999942 magnetization augmentation part 61.2784457 magnetization Broyden mixing: rms(total) = 0.83571E-01 rms(broyden)= 0.83073E-01 rms(prec ) = 0.12353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8558 2.2945 2.2945 1.2498 1.2498 0.8211 0.8211 0.6435 0.6435 0.2798 0.2651 0.2479 0.1736 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62107.21334374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.14001821 PAW double counting = 137087.89846790 -137393.15778540 entropy T*S EENTRO = -0.11717283 eigenvalues EBANDS = -12243.40910618 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19060886 eV energy without entropy = -3214.07343602 energy(sigma->0) = -3214.15155124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2277 total energy-change (2. order) :-0.1247303E-01 (-0.1149196E-01) number of electron 1495.9999943 magnetization augmentation part 61.2595062 magnetization Broyden mixing: rms(total) = 0.12231E+00 rms(broyden)= 0.12159E+00 rms(prec ) = 0.17272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8017 2.2901 2.2901 1.1648 1.1648 0.8434 0.8434 0.6752 0.6752 0.3086 0.2467 0.2467 0.1731 0.1628 0.1388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62117.91740765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.39306645 PAW double counting = 137077.08470586 -137382.32870253 entropy T*S EENTRO = -0.11104026 eigenvalues EBANDS = -12232.99201696 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.20308189 eV energy without entropy = -3214.09204163 energy(sigma->0) = -3214.16606847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) : 0.9993063E-02 (-0.3569091E-02) number of electron 1495.9999942 magnetization augmentation part 61.2729692 magnetization Broyden mixing: rms(total) = 0.79217E-01 rms(broyden)= 0.78671E-01 rms(prec ) = 0.11380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8079 2.3783 2.3783 1.2099 1.2099 0.9284 0.7873 0.7873 0.5503 0.5503 0.2880 0.2880 0.2448 0.2011 0.1756 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62118.76261474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.40490217 PAW double counting = 137068.83748480 -137374.06973463 entropy T*S EENTRO = -0.12578832 eigenvalues EBANDS = -12232.14565130 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19308883 eV energy without entropy = -3214.06730051 energy(sigma->0) = -3214.15115939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.1191024E-02 (-0.4260763E-02) number of electron 1495.9999942 magnetization augmentation part 61.2605763 magnetization Broyden mixing: rms(total) = 0.83814E-01 rms(broyden)= 0.82943E-01 rms(prec ) = 0.10279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 2.4161 2.4161 1.4630 1.1723 1.0983 1.0983 0.6668 0.6668 0.5371 0.3900 0.2691 0.2691 0.2215 0.1734 0.1667 0.1418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62126.30049623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.59281325 PAW double counting = 137030.31154464 -137335.53818933 entropy T*S EENTRO = -0.13169348 eigenvalues EBANDS = -12224.79657189 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19427985 eV energy without entropy = -3214.06258637 energy(sigma->0) = -3214.15038202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2169 total energy-change (2. order) :-0.2596091E-02 (-0.4167412E-02) number of electron 1495.9999942 magnetization augmentation part 61.2801803 magnetization Broyden mixing: rms(total) = 0.78555E-01 rms(broyden)= 0.78002E-01 rms(prec ) = 0.11016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8636 2.6790 2.6790 1.5279 1.5279 1.0496 1.0496 0.7784 0.7784 0.5328 0.5328 0.2822 0.2822 0.2811 0.2146 0.1770 0.1679 0.1411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62130.84378828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.66989807 PAW double counting = 136995.20860562 -137300.43263876 entropy T*S EENTRO = -0.10103116 eigenvalues EBANDS = -12220.36623463 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19687594 eV energy without entropy = -3214.09584478 energy(sigma->0) = -3214.16319889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2178 total energy-change (2. order) : 0.3022125E-02 (-0.2038984E-02) number of electron 1495.9999942 magnetization augmentation part 61.2670348 magnetization Broyden mixing: rms(total) = 0.44949E-01 rms(broyden)= 0.44484E-01 rms(prec ) = 0.62921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 3.2983 2.4757 1.8322 1.4896 1.0302 0.9383 0.7337 0.7337 0.7376 0.7376 0.3370 0.3077 0.3077 0.2614 0.2212 0.1748 0.1412 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62137.85282433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.81473050 PAW double counting = 136968.26055222 -137273.48257724 entropy T*S EENTRO = -0.11830050 eigenvalues EBANDS = -12213.48374766 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19385382 eV energy without entropy = -3214.07555332 energy(sigma->0) = -3214.15442032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) : 0.9759289E-03 (-0.3910146E-03) number of electron 1495.9999942 magnetization augmentation part 61.2679866 magnetization Broyden mixing: rms(total) = 0.17618E-01 rms(broyden)= 0.17572E-01 rms(prec ) = 0.21541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 3.5717 2.4225 1.7853 1.5911 1.2051 0.9604 0.9604 0.7226 0.7226 0.6190 0.6190 0.3475 0.3052 0.3052 0.2641 0.2208 0.1412 0.1749 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62140.32165790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.85817566 PAW double counting = 136956.36138879 -137261.58283068 entropy T*S EENTRO = -0.11830317 eigenvalues EBANDS = -12211.05796379 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19287789 eV energy without entropy = -3214.07457471 energy(sigma->0) = -3214.15344350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.3203936E-03 (-0.8429057E-04) number of electron 1495.9999942 magnetization augmentation part 61.2685723 magnetization Broyden mixing: rms(total) = 0.10253E-01 rms(broyden)= 0.10202E-01 rms(prec ) = 0.12642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9722 4.2999 2.4276 1.8317 1.8317 1.5740 1.0842 0.9060 0.9060 0.7646 0.7124 0.7124 0.4631 0.3522 0.3063 0.3063 0.2638 0.2207 0.1412 0.1749 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62141.32359162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.86555042 PAW double counting = 136955.05599505 -137260.27918118 entropy T*S EENTRO = -0.11636000 eigenvalues EBANDS = -12210.06392415 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19319828 eV energy without entropy = -3214.07683828 energy(sigma->0) = -3214.15441161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) :-0.2579888E-03 (-0.2472786E-04) number of electron 1495.9999942 magnetization augmentation part 61.2680019 magnetization Broyden mixing: rms(total) = 0.72077E-02 rms(broyden)= 0.71991E-02 rms(prec ) = 0.86971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 4.3627 2.6003 2.1542 2.1542 1.3590 1.3590 0.9119 0.9119 0.7109 0.7109 0.7752 0.7752 0.4680 0.3536 0.3063 0.3063 0.2638 0.2207 0.1412 0.1749 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.24847369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.85287177 PAW double counting = 136948.41742064 -137253.64153970 entropy T*S EENTRO = -0.11461913 eigenvalues EBANDS = -12209.12742936 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19345627 eV energy without entropy = -3214.07883714 energy(sigma->0) = -3214.15524989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.7560317E-05 (-0.1741303E-04) number of electron 1495.9999942 magnetization augmentation part 61.2703923 magnetization Broyden mixing: rms(total) = 0.34698E-02 rms(broyden)= 0.33368E-02 rms(prec ) = 0.43203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 4.9316 2.5287 2.5287 1.7881 1.6231 1.0307 1.0307 0.9086 0.9086 0.7253 0.7253 0.6549 0.5922 0.4345 0.3559 0.3065 0.3065 0.2638 0.2207 0.1412 0.1749 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.24399164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83796367 PAW double counting = 136951.43402781 -137256.65632446 entropy T*S EENTRO = -0.11287548 eigenvalues EBANDS = -12209.12057693 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19346383 eV energy without entropy = -3214.08058835 energy(sigma->0) = -3214.15583867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.2329129E-04 (-0.7898995E-05) number of electron 1495.9999942 magnetization augmentation part 61.2696686 magnetization Broyden mixing: rms(total) = 0.35027E-02 rms(broyden)= 0.34902E-02 rms(prec ) = 0.51150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 4.9694 2.7106 2.4762 1.8943 1.5310 1.2470 1.2470 0.8847 0.8847 0.7168 0.7168 0.7437 0.7437 0.5648 0.4656 0.3540 0.3063 0.3063 0.2638 0.2207 0.1412 0.1749 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.50133662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83850215 PAW double counting = 136951.71994413 -137256.94309041 entropy T*S EENTRO = -0.11253356 eigenvalues EBANDS = -12208.86328601 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19348712 eV energy without entropy = -3214.08095356 energy(sigma->0) = -3214.15597593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1503 total energy-change (2. order) : 0.1707494E-04 (-0.4034978E-05) number of electron 1495.9999942 magnetization augmentation part 61.2698271 magnetization Broyden mixing: rms(total) = 0.18612E-02 rms(broyden)= 0.18442E-02 rms(prec ) = 0.25473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 5.3946 2.9873 2.5720 1.9551 1.9057 1.3368 1.2596 0.9580 0.9580 0.8861 0.8861 0.7116 0.7116 0.7356 0.5044 0.4605 0.3542 0.3063 0.3063 0.2638 0.2207 0.1412 0.1749 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.47762762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83529950 PAW double counting = 136953.60292012 -137258.82656823 entropy T*S EENTRO = -0.11242757 eigenvalues EBANDS = -12208.88337944 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19347005 eV energy without entropy = -3214.08104247 energy(sigma->0) = -3214.15599419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) : 0.5324779E-05 (-0.1574527E-05) number of electron 1495.9999942 magnetization augmentation part 61.2698271 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.51254516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83273439 PAW double counting = 136954.76780793 -137259.99211147 entropy T*S EENTRO = -0.11176299 eigenvalues EBANDS = -12208.84590061 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.19346472 eV energy without entropy = -3214.08170173 energy(sigma->0) = -3214.15621039 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2644 2 -54.1438 3 -54.4943 4 -53.8372 5 -53.6615 6 -54.2949 7 -56.6517 8 -56.6631 9 -56.0102 10 -54.0905 11 -55.5926 12 -54.0222 13 -53.7863 14 -53.7398 15 -53.9909 16 -54.9190 17 -54.6375 18 -55.3307 19 -54.2594 20 -54.1366 21 -54.2136 22 -54.1667 23 -55.6495 24 -55.7370 25 -54.0025 26 -54.0781 27 -54.0920 28 -54.1636 29 -54.3317 30 -54.7809 31 -54.3318 32 -54.0228 33 -54.8090 34 -54.4912 35 -56.0919 36 -55.3933 37 -54.0853 38 -53.9374 39 -53.9617 40 -53.8440 41 -53.9972 42 -53.6747 43 -53.8188 44 -55.0206 45 -54.9951 46 -54.8782 47 -54.8026 48 -54.6931 49 -55.0692 50 -57.1719 51 -57.1650 52 -57.9361 53 -54.3146 54 -54.0015 55 -54.1515 56 -53.8279 57 -53.6345 58 -54.0006 59 -54.7247 60 -54.6653 61 -55.4049 62 -54.3284 63 -54.1064 64 -54.3971 65 -54.2064 66 -55.5824 67 -55.2782 68 -53.8786 69 -53.8620 70 -53.9083 71 -53.8935 72 -54.0123 73 -54.1560 74 -53.6746 75 -53.0556 76 -53.2266 77 -53.0864 78 -55.0864 79 -55.1919 80 -53.6800 81 -53.6498 82 -53.7910 83 -53.6035 84 -53.2840 85 -53.4426 86 -54.7494 87 -54.4927 88 -54.1614 89 -53.5462 90 -54.5796 91 -54.0169 92 -54.2029 93 -56.6125 94 -57.1254 95 -56.2528 96 -54.7460 97 -54.0605 98 -53.8960 99 -54.2104 100 -54.5344 101 -54.2158 102 -54.4418 103 -54.9721 104 -55.3220 105 -54.2559 106 -54.0311 107 -54.4001 108 -54.2786 109 -55.6287 110 -55.5176 111 -54.2024 112 -54.5848 113 -53.9861 114 -53.9901 115 -54.3662 116 -54.2392 117 -53.8273 118 -54.0944 119 -53.4653 120 -54.2399 121 -54.4894 122 -54.6416 123 -53.3020 124 -53.5530 125 -53.3492 126 -53.7284 127 -53.1379 128 -53.1438 129 -55.0987 130 -54.9807 131 -54.5886 132 -54.4780 133 -54.7441 134 -54.6769 135 -54.7939 136 -56.7787 137 -57.1858 138 -56.2690 139 -54.7347 140 -54.6048 141 -54.2768 142 -54.5725 143 -53.8687 144 -54.1814 145 -54.9956 146 -54.6736 147 -55.0524 148 -53.8631 149 -53.7972 150 -53.8337 151 -53.5971 152 -53.9246 153 -55.5921 154 -54.1266 155 -54.0114 156 -53.9782 157 -53.7981 158 -54.2963 159 -54.1066 160 -53.6066 161 -53.0551 162 -53.2411 163 -53.0613 164 -54.9778 165 -55.6606 166 -54.2626 167 -54.1746 168 -54.1611 169 -54.1991 170 -53.0277 171 -53.2862 172 -55.3098 173 -54.3547 174 -54.4893 175 -54.3757 176 -54.2153 177 -54.2674 178 -54.4735 179 -56.7910 180 -56.5636 181 -57.3067 182 -53.6894 183 -53.5106 184 -53.5005 185 -53.2902 186 -53.1664 187 -53.3366 188 -54.1299 189 -53.9349 190 -54.8885 191 -54.1723 192 -53.9499 193 -53.9729 194 -53.8992 195 -55.3638 196 -55.3815 197 -54.3177 198 -54.2215 199 -53.9950 200 -54.4522 201 -54.6549 202 -54.4838 203 -54.7558 204 -54.4276 205 -55.2775 206 -53.8424 207 -54.3678 208 -55.7767 209 -54.2364 210 -54.0674 211 -54.2245 212 -54.1563 213 -53.4065 214 -53.4258 215 -55.3255 216 -53.4764 217 -54.6669 218 -54.9988 219 -54.3115 220 -55.8409 221 -55.2444 222 -56.2229 223 -55.6240 224 -57.9707 225 -54.3558 226 -54.3731 227 -54.0510 228 -54.0065 229 -53.8577 230 -53.7050 231 -54.7345 232 -54.2434 233 -55.2151 234 -54.1594 235 -54.0478 236 -54.1664 237 -54.1573 238 -55.4663 239 -55.5955 240 -54.4061 241 -54.8066 242 -54.8358 243 -55.0051 244 -56.3966 245 -54.0512 246 -54.6888 247 -54.4188 248 -54.6071 249 -54.0120 250 -54.6096 251 -55.2003 252 -53.9245 253 -53.6619 254 -53.8711 255 -53.8495 256 -53.0465 257 -53.4209 258 -54.9304 259 -37.4858 260 -37.3414 261 -35.0388 262 -37.5673 263 -37.1248 264 -37.2117 265 -38.0564 266 -37.9671 267 -37.4575 268 -37.5698 269 -37.5843 270 -37.5566 271 -37.3144 272 -37.1259 273 -37.6712 274 -37.4789 275 -37.5244 276 -37.3658 277 -37.3265 278 -37.1704 279 -37.7172 280 -37.2612 281 -37.0100 282 -37.3612 283 -37.3209 284 -37.2894 285 -37.0414 286 -37.4259 287 -37.0786 288 -37.9769 289 -37.8636 290 -37.5749 291 -37.0930 292 -37.1464 293 -36.7862 294 -37.9019 295 -38.1362 296 -37.5035 297 -37.7921 298 -37.7321 299 -37.5141 300 -37.1757 301 -37.2218 302 -37.3972 303 -37.2768 304 -36.9046 305 -36.8346 306 -36.9754 307 -36.8127 308 -37.0327 309 -37.1705 310 -36.8208 311 -36.6885 312 -36.4559 313 -36.6433 314 -36.8510 315 -36.8049 316 -36.8092 317 -35.4167 318 -36.9546 319 -37.3403 320 -37.1791 321 -37.3517 322 -37.4727 323 -37.9039 324 -38.0773 325 -37.2921 326 -37.6381 327 -37.8513 328 -37.8630 329 -41.3692 330 -37.6654 331 -37.4252 332 -37.4817 333 -37.2189 334 -36.9016 335 -37.2554 336 -37.1856 337 -36.7010 338 -36.8231 339 -36.7880 340 -36.5680 341 -36.8019 342 -36.7455 343 -36.7005 344 -36.5019 345 -36.9052 346 -37.8831 347 -37.8226 348 -37.5071 349 -37.4318 350 -37.5412 351 -37.0133 352 -37.9748 353 -38.0132 354 -37.1610 355 -37.3027 356 -37.2385 357 -37.0393 358 -37.4968 359 -37.4102 360 -37.0189 361 -37.0467 362 -36.8154 363 -37.0781 364 -36.8739 365 -37.3198 366 -37.6121 367 -37.5801 368 -37.7510 369 -36.4321 370 -36.5057 371 -36.5526 372 -36.8178 373 -36.5331 374 -36.7854 375 -37.5195 376 -37.3467 377 -37.4051 378 -37.0169 379 -36.7605 380 -36.3921 381 -37.6066 382 -37.6075 383 -37.3713 384 -37.6572 385 -37.7458 386 -37.7687 387 -37.3434 388 -37.6669 389 -37.3375 390 -37.7723 391 -37.0264 392 -37.7037 393 -37.1000 394 -37.2420 395 -37.7814 396 -37.4931 397 -37.1842 398 -36.8959 399 -36.8841 400 -37.0166 401 -36.8597 402 -37.1344 403 -37.0561 404 -37.6644 405 -37.4529 406 -37.5156 407 -37.3549 408 -37.0387 409 -37.3692 410 -37.6742 411 -37.8253 412 -37.5703 413 -37.5512 414 -37.7844 415 -37.5680 416 -37.9684 417 -37.8892 418 -37.8464 419 -37.9300 420 -37.4058 421 -37.5983 422 -37.4944 423 -36.8263 424 -37.4747 425 -37.0781 426 -37.0292 427 -36.3317 428 -36.6972 429 -36.8488 430 -36.9948 431 -36.8971 432 -37.0092 433 -37.1379 434 -39.4102 435 -75.3104 436 -75.3190 437 -76.7530 438 -76.6086 439 -75.8978 440 -75.8642 441 -76.8306 442 -77.0696 443 -75.4992 444 -77.7958 445 -76.9544 446 -73.6984 447 -75.6267 448 -75.7147 449 -76.0026 450 -77.1547 451 -75.5208 452 -75.4673 453 -76.9322 454 -78.2110 455 -74.8194 456 -74.2720 457 -76.9665 458 -77.5498 459 -74.5289 460 -80.4309 461 -80.9714 462 -81.1209 463 -80.6262 464 -79.6072 465 -80.5465 466 -81.1528 467 -80.4063 468 -80.9169 469 -81.2626 470 -80.9414 471 -70.6634 472 -69.9059 473 -70.8721 474 -70.6614 475 -70.7820 476 -70.7442 477 -70.4691 478 -70.5253 479 -70.2979 480 -70.2035 481 -70.2916 482 -69.5982 E-fermi : 1.0341 XC(G=0): -7.6442 alpha+bet : -6.7790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5308 2.00000 2 -26.3674 2.00000 3 -26.1027 2.00000 4 -25.7924 2.00000 5 -25.3002 2.00000 6 -25.0901 2.00000 7 -25.0848 2.00000 8 -24.9224 2.00000 9 -24.9140 2.00000 10 -24.5048 2.00000 11 -23.7895 2.00000 12 -23.4765 2.00000 13 -23.1928 2.00000 14 -22.7649 2.00000 15 -22.6333 2.00000 16 -22.6246 2.00000 17 -22.6140 2.00000 18 -22.4479 2.00000 19 -22.4110 2.00000 20 -22.2783 2.00000 21 -22.2227 2.00000 22 -22.0878 2.00000 23 -22.0689 2.00000 24 -21.9162 2.00000 25 -21.8271 2.00000 26 -21.8197 2.00000 27 -21.7633 2.00000 28 -21.6556 2.00000 29 -21.6063 2.00000 30 -21.5523 2.00000 31 -21.4801 2.00000 32 -21.3388 2.00000 33 -20.9531 2.00000 34 -20.5404 2.00000 35 -20.4943 2.00000 36 -20.3943 2.00000 37 -20.3351 2.00000 38 -20.2609 2.00000 39 -20.2442 2.00000 40 -20.1167 2.00000 41 -20.0923 2.00000 42 -19.5708 2.00000 43 -19.4880 2.00000 44 -19.3973 2.00000 45 -19.3476 2.00000 46 -18.8159 2.00000 47 -18.4687 2.00000 48 -18.4448 2.00000 49 -18.3614 2.00000 50 -18.1740 2.00000 51 -18.0891 2.00000 52 -17.8716 2.00000 53 -17.5837 2.00000 54 -17.5476 2.00000 55 -17.5390 2.00000 56 -17.4857 2.00000 57 -17.4705 2.00000 58 -17.2588 2.00000 59 -17.2541 2.00000 60 -17.1522 2.00000 61 -17.1197 2.00000 62 -17.0449 2.00000 63 -17.0023 2.00000 64 -16.8948 2.00000 65 -16.8611 2.00000 66 -16.8236 2.00000 67 -16.8079 2.00000 68 -16.7611 2.00000 69 -16.7428 2.00000 70 -16.7146 2.00000 71 -16.5937 2.00000 72 -16.5431 2.00000 73 -16.5059 2.00000 74 -16.4794 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2.00000 171 -12.2005 2.00000 172 -12.1818 2.00000 173 -12.1503 2.00000 174 -12.0786 2.00000 175 -12.0288 2.00000 176 -12.0081 2.00000 177 -11.9332 2.00000 178 -11.9254 2.00000 179 -11.8962 2.00000 180 -11.8791 2.00000 181 -11.8512 2.00000 182 -11.7691 2.00000 183 -11.7500 2.00000 184 -11.7411 2.00000 185 -11.6404 2.00000 186 -11.6073 2.00000 187 -11.5733 2.00000 188 -11.5349 2.00000 189 -11.4718 2.00000 190 -11.4692 2.00000 191 -11.4390 2.00000 192 -11.3635 2.00000 193 -11.3037 2.00000 194 -11.2505 2.00000 195 -11.2353 2.00000 196 -11.1698 2.00000 197 -11.0856 2.00000 198 -11.0516 2.00000 199 -11.0168 2.00000 200 -10.9947 2.00000 201 -10.9495 2.00000 202 -10.9201 2.00000 203 -10.9132 2.00000 204 -10.8750 2.00000 205 -10.8608 2.00000 206 -10.8432 2.00000 207 -10.8203 2.00000 208 -10.7992 2.00000 209 -10.7354 2.00000 210 -10.7206 2.00000 211 -10.6964 2.00000 212 -10.6310 2.00000 213 -10.5743 2.00000 214 -10.5441 2.00000 215 -10.5301 2.00000 216 -10.4627 2.00000 217 -10.4469 2.00000 218 -10.4037 2.00000 219 -10.3738 2.00000 220 -10.3388 2.00000 221 -10.3340 2.00000 222 -10.2933 2.00000 223 -10.2697 2.00000 224 -10.2528 2.00000 225 -10.2286 2.00000 226 -10.2169 2.00000 227 -10.2054 2.00000 228 -10.1726 2.00000 229 -10.1247 2.00000 230 -10.0997 2.00000 231 -10.0846 2.00000 232 -10.0633 2.00000 233 -9.9963 2.00000 234 -9.9782 2.00000 235 -9.9558 2.00000 236 -9.9091 2.00000 237 -9.8910 2.00000 238 -9.8656 2.00000 239 -9.7968 2.00000 240 -9.7917 2.00000 241 -9.7762 2.00000 242 -9.7444 2.00000 243 -9.7132 2.00000 244 -9.6920 2.00000 245 -9.6738 2.00000 246 -9.5859 2.00000 247 -9.5459 2.00000 248 -9.5180 2.00000 249 -9.4991 2.00000 250 -9.4854 2.00000 251 -9.4580 2.00000 252 -9.4491 2.00000 253 -9.4072 2.00000 254 -9.3950 2.00000 255 -9.3721 2.00000 256 -9.3568 2.00000 257 -9.3309 2.00000 258 -9.3127 2.00000 259 -9.2958 2.00000 260 -9.2550 2.00000 261 -9.2422 2.00000 262 -9.1772 2.00000 263 -9.1595 2.00000 264 -9.1296 2.00000 265 -9.1056 2.00000 266 -9.0660 2.00000 267 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-0.064801 0.067281 11.80713 12.30461 14.48863 -0.055319 -0.169756 -0.041074 14.87484 13.08333 2.62249 -0.069586 -0.084763 -0.126940 14.00979 11.17645 1.34378 0.007385 -0.113529 0.003899 11.67027 13.89874 16.12561 -0.195241 -0.032113 -0.124008 12.59147 15.76287 0.21739 0.006073 -0.006616 -0.089412 11.20903 17.11802 1.39604 0.650261 0.449415 -0.155024 14.32489 0.04423 17.05025 -0.131952 0.088868 -0.066937 14.10012 16.61185 4.06659 -0.134610 -0.155617 0.043651 12.70351 1.45931 4.28257 -0.071951 -0.005822 0.347442 14.42250 4.48619 3.26428 0.178969 0.005928 0.553902 11.00142 5.81057 1.64980 0.033014 0.014534 0.031443 12.88690 7.66751 2.09840 -0.134638 0.144958 0.400568 15.10657 10.98735 13.74007 -0.086913 0.108290 -0.052609 15.73402 10.90303 16.11861 -0.068114 -0.066642 -0.047674 0.24349 7.00842 15.36700 0.029466 -0.071788 0.074670 17.05597 7.26265 12.97284 0.001111 0.123757 0.082715 10.99746 4.29806 4.14887 0.077428 0.116330 -0.036201 12.52991 3.49349 4.49684 0.109659 -0.056100 -0.007338 11.02030 2.57278 4.42790 -0.060363 -0.203430 -0.016838 10.37441 3.49929 0.84777 -0.069965 0.073951 0.173317 9.82488 4.10012 2.38180 0.202923 -0.081716 0.164729 9.85532 2.36855 2.15196 -0.067218 0.053308 -0.004294 6.66084 17.06582 16.36254 0.182489 0.074854 0.084115 2.05921 16.23158 14.73397 0.005584 0.003166 0.135663 3.73096 0.01458 13.23049 0.012814 -0.075694 0.153829 9.07337 1.30704 13.41525 -0.044553 0.062501 0.069532 8.71300 13.53396 14.03523 1.236888 -0.379426 -0.653327 9.75234 14.34782 15.13029 0.007145 0.219721 0.014969 11.24107 0.61250 11.51027 0.087772 -0.475736 0.201030 11.53578 13.63716 12.52037 0.149813 0.057728 -0.010688 15.80356 13.55048 12.01284 0.086800 0.059454 -0.153049 13.41052 13.54342 11.56998 0.142095 0.163079 0.219313 13.37407 0.67372 11.80445 0.082752 -0.172004 0.197665 15.75270 0.65349 12.35014 -0.037430 -0.013936 -0.176759 0.05626 0.48512 5.80520 0.097913 0.038100 -0.120895 17.15459 16.22054 7.59365 -0.145454 0.111719 0.045607 2.06676 1.89827 10.07032 0.040722 -0.058756 0.140263 2.35943 3.30902 8.11085 -0.031346 -0.170770 0.077274 4.27092 2.53904 4.40409 -0.000240 -0.162567 0.090426 0.46316 0.39352 4.02495 -0.079930 0.141381 -0.120079 2.24773 16.14227 2.81561 0.096808 -0.142351 -0.001299 6.58228 2.32938 16.61892 -0.375806 0.173319 0.057444 4.60447 1.90424 0.97145 -0.203558 -0.230320 0.054145 7.37318 0.11745 3.82886 -0.523502 -0.139343 -0.181001 9.15851 0.49272 2.33118 -0.101723 0.106004 0.064202 2.43586 4.65353 4.90526 -0.045487 -0.009065 0.007468 3.26007 3.78612 6.21012 0.066852 0.007627 0.011004 1.75558 4.67462 6.53504 -0.040230 -0.017276 -0.041548 16.75105 2.42851 4.36736 -0.266836 -0.057289 0.112919 0.65978 3.56965 3.61967 0.000402 0.179080 -0.000398 16.88985 4.09922 5.03588 -0.001058 0.086457 -0.023015 4.98489 10.28719 14.05510 -0.034147 -0.056223 -0.075788 2.18135 6.35917 15.49707 0.018372 -0.112552 0.046589 3.37002 6.35003 13.23102 0.079136 -0.008802 0.081079 7.31346 8.42187 11.05351 -0.115599 0.103749 -0.054141 5.39060 5.77889 13.92052 -0.153773 0.089912 0.059212 7.23003 4.12251 13.69069 -0.089930 -0.104504 0.164510 9.87362 7.21928 9.95528 -0.102288 -0.058993 0.159599 9.73383 3.72046 12.36886 -0.099582 -0.033361 0.041087 14.11581 5.63360 8.81016 0.048662 0.112794 0.008671 12.09783 6.80008 9.82126 0.038844 -0.085978 0.020301 10.69208 2.94430 11.11379 -0.065592 -0.057753 -0.020746 12.70367 1.88634 10.32066 0.096157 -0.070978 0.050255 13.58844 15.84869 9.02872 0.385496 0.249814 0.188649 12.85150 0.94465 8.77072 0.283649 -0.220112 -0.020255 16.66902 2.55145 9.43351 0.501741 -0.025803 -0.044993 16.82524 0.37037 10.69150 0.023190 0.102369 0.058694 16.72081 13.43605 7.23286 0.134796 0.027190 0.170519 1.73946 14.63584 10.45185 0.133469 -0.200109 0.033976 3.43170 15.71342 8.86316 0.208380 0.111458 -0.125932 6.06195 15.24384 3.07198 -0.012395 0.125467 -0.097298 6.52466 13.93102 4.98426 -0.026197 -0.046601 0.053098 2.84502 11.76240 4.44589 0.186810 -0.012173 -0.089522 2.36702 13.09207 2.41422 0.313512 -0.045774 0.185978 15.49857 12.92964 9.24958 0.054550 0.043893 -0.084233 14.76518 13.90984 7.95728 0.022505 -0.128983 -0.055414 14.17247 14.01329 9.59363 -0.053191 0.168875 0.114794 0.58234 16.75619 12.02703 0.321168 -0.344041 -0.100207 0.83276 14.97483 12.11400 0.243269 -0.314039 -0.244120 0.58680 15.92936 13.54032 -0.265569 -0.076769 0.222347 8.61002 15.25103 11.72498 0.069303 -0.095947 -0.191585 3.92681 14.79113 10.17818 0.136399 -0.227428 0.064924 4.92560 12.94762 11.30792 0.008615 -0.042577 0.035530 7.04977 10.88426 14.71961 0.455891 -0.001732 0.075631 5.75292 14.57946 14.27223 0.379832 0.142962 0.036111 6.93617 15.38682 16.43494 -0.167102 -0.051919 -0.008685 7.74378 10.73658 0.85090 0.159657 0.129544 -0.146024 9.45347 14.64504 0.61372 -0.093160 0.046346 0.011953 8.32219 11.58687 5.52308 0.152111 0.114673 -0.186345 8.13282 10.99404 3.18414 0.066350 -0.008961 -0.107878 9.77835 14.86594 2.19785 0.202486 0.093666 -0.156950 10.00291 15.40056 4.53762 0.119836 -0.063347 -0.053468 6.28035 11.03010 8.22179 -0.005259 0.054043 -0.126794 8.57927 11.52086 7.40224 -0.063095 0.044656 0.057753 7.30198 15.42848 6.45547 0.009418 -0.076370 -0.055893 4.92190 14.89279 6.84031 -0.074109 0.019280 -0.074926 0.77602 14.65988 5.68261 -0.006293 -0.115515 -0.469668 2.39546 11.22510 7.01495 -0.092387 0.487903 -0.131306 1.02450 10.55317 5.24378 -0.153597 0.009344 -0.031937 0.99962 8.97098 1.99859 -0.016663 -0.087237 0.120190 16.82698 10.04551 3.79999 -0.055333 -0.039922 0.035592 17.15995 13.81235 1.73591 -0.012697 -0.058435 0.065704 1.21513 12.69260 17.04705 -0.004849 -0.086889 0.095157 2.92281 0.25360 6.09692 -0.142018 0.162937 0.015792 3.36483 15.92403 5.47881 0.559707 -0.521027 -0.098368 4.04775 16.60947 7.06923 0.532364 -0.262066 0.076801 3.00370 11.71844 9.21682 0.015162 0.268034 -0.194552 1.49635 12.52002 9.58769 0.052199 0.073387 0.023646 3.00108 13.01413 10.38064 0.011107 -0.002738 -0.135635 6.61162 3.96187 8.02960 0.132107 0.006602 -0.131421 5.82144 2.21026 10.84809 0.037850 0.040715 0.038806 0.32887 4.71886 16.45589 0.347154 -0.116388 -0.330784 16.07922 6.88828 3.20598 -0.308948 0.251098 0.501148 0.50344 12.23922 14.10210 0.060957 -0.087532 -0.001890 8.88085 16.54733 9.30515 -0.007470 0.077377 -0.100880 14.29850 11.37671 11.98826 -0.017316 0.091291 0.083864 16.55583 7.53329 10.71353 0.016984 -0.108568 -0.005260 13.43345 5.51748 6.25579 -0.005955 0.020114 0.057296 4.58450 4.96694 3.91638 0.065751 -0.165413 -0.032091 8.15904 3.20567 15.46367 -0.117572 -0.507814 0.601844 10.39853 17.16902 0.86250 -0.254057 -0.048353 -0.777479 14.78741 15.50034 1.87959 0.018711 0.086902 -0.003291 16.31337 8.59745 0.09928 0.096158 -0.046988 0.086852 6.35111 15.29818 1.10742 -0.176250 0.141135 0.058493 1.71943 15.04127 0.75000 1.589836 0.276431 -0.343805 1.51580 16.55064 10.03026 0.111537 0.191041 -0.305876 4.86455 0.06554 3.06434 -0.288884 0.097403 0.079242 3.23216 11.88628 16.12386 0.172371 0.280487 -0.045358 1.76775 7.87295 0.66493 -0.519708 -0.817047 0.761655 14.53245 3.17887 8.78059 -0.126534 -0.037199 0.113200 4.98996 12.06765 6.04445 -0.032756 0.084027 0.092454 8.12297 1.20876 11.56762 -1.934133 -1.205166 -0.606032 3.98014 0.78566 9.66595 -0.457905 0.129583 -0.245205 9.24941 13.96158 6.48712 0.134663 0.067133 0.233340 16.56066 12.67704 4.00547 -0.065060 -0.032221 0.356154 9.99135 6.67234 15.51779 0.106955 0.028474 0.073251 12.02617 5.70841 13.01561 -0.281758 -0.005136 -0.080869 12.20105 10.37118 5.71950 -0.041150 0.099336 0.000086 11.03121 11.13896 7.44773 -0.043380 0.028411 0.021207 15.18808 6.01082 12.54269 -0.047186 0.047534 -0.082874 14.91362 2.60788 12.00598 0.133892 0.004869 -0.180376 4.86362 14.50414 12.56000 -0.142253 -0.010917 -0.056252 6.55262 1.67420 13.59438 0.352568 -0.229229 0.091087 4.29136 7.71244 11.34751 -0.059398 -0.035013 0.029979 5.66511 9.34878 12.10904 -0.114104 0.062600 -0.061853 6.39075 11.60760 12.38899 -0.018152 -0.382164 -0.291737 8.54655 12.08710 12.28265 -0.036502 0.155475 0.504122 14.81422 16.87488 15.11904 -0.175603 -0.194610 0.104102 16.88533 5.76168 1.31549 0.033691 -0.177957 -0.244425 13.17704 17.08693 6.38951 -0.059510 -0.006398 0.031598 15.42418 9.26899 11.85001 0.090755 0.011116 0.238270 12.60192 11.32125 16.21018 -0.058209 0.028914 0.016267 9.00104 1.53920 17.01947 -0.580534 0.153018 -0.311827 11.78126 15.69390 11.84389 -0.021141 0.187697 0.162210 4.02326 14.96952 1.34666 0.014462 0.087493 -0.257239 10.09550 5.37759 11.03445 -0.102554 0.090337 0.023509 2.07688 10.11841 17.14716 -0.032207 0.080014 0.214604 8.78003 12.63213 1.09672 0.101116 0.374416 -0.149697 5.89113 1.19774 10.92922 -0.261497 0.388053 -0.279389 ----------------------------------------------------------------------------------- total drift: 0.005068 -0.010448 0.007944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3214.1934647219 eV energy without entropy= -3214.0817017342 energy(sigma->0) = -3214.15621039 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.7 % volume of typ 2: 0.5 % volume of typ 3: 0.8 % volume of typ 4: 0.4 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 1.522 0.048 2.295 2 0.689 1.518 0.038 2.245 3 0.666 1.416 0.030 2.112 4 0.680 1.501 0.038 2.219 5 0.679 1.418 0.029 2.126 6 0.674 1.460 0.039 2.173 7 0.693 1.402 0.085 2.180 8 0.696 1.412 0.089 2.197 9 0.672 1.392 0.061 2.124 10 0.684 1.476 0.033 2.193 11 0.671 1.396 0.048 2.115 12 0.688 1.513 0.037 2.238 13 0.702 1.504 0.036 2.242 14 0.693 1.502 0.033 2.227 15 0.697 1.527 0.042 2.267 16 0.688 1.470 0.040 2.198 17 0.686 1.492 0.040 2.218 18 0.682 1.476 0.045 2.203 19 0.693 1.497 0.032 2.222 20 0.698 1.499 0.032 2.229 21 0.697 1.502 0.033 2.232 22 0.697 1.499 0.032 2.228 23 0.679 1.435 0.055 2.169 24 0.680 1.423 0.055 2.159 25 0.697 1.493 0.032 2.222 26 0.697 1.480 0.032 2.209 27 0.699 1.512 0.033 2.243 28 0.697 1.487 0.033 2.216 29 0.687 1.494 0.038 2.219 30 0.690 1.413 0.033 2.136 31 0.707 1.514 0.041 2.263 32 0.704 1.516 0.035 2.255 33 0.674 1.432 0.038 2.144 34 0.683 1.492 0.039 2.214 35 0.660 1.389 0.051 2.099 36 0.683 1.436 0.050 2.169 37 0.695 1.499 0.032 2.227 38 0.694 1.489 0.033 2.216 39 0.702 1.496 0.033 2.231 40 0.695 1.489 0.033 2.216 41 0.673 1.508 0.026 2.206 42 0.679 1.527 0.027 2.233 43 0.696 1.494 0.033 2.223 44 0.700 1.516 0.038 2.254 45 0.702 1.528 0.039 2.270 46 0.696 1.493 0.033 2.222 47 0.696 1.489 0.033 2.217 48 0.697 1.479 0.032 2.207 49 0.694 1.476 0.035 2.206 50 0.696 1.440 0.089 2.225 51 0.696 1.436 0.090 2.223 52 0.665 1.309 0.074 2.049 53 0.689 1.488 0.035 2.212 54 0.692 1.487 0.032 2.212 55 0.690 1.505 0.038 2.234 56 0.694 1.497 0.033 2.224 57 0.703 1.512 0.035 2.250 58 0.699 1.532 0.041 2.273 59 0.681 1.481 0.039 2.200 60 0.688 1.507 0.042 2.236 61 0.684 1.488 0.046 2.218 62 0.696 1.510 0.033 2.240 63 0.701 1.517 0.033 2.251 64 0.693 1.501 0.033 2.227 65 0.694 1.506 0.032 2.232 66 0.688 1.456 0.056 2.200 67 0.688 1.461 0.055 2.205 68 0.698 1.504 0.032 2.235 69 0.696 1.492 0.033 2.221 70 0.698 1.514 0.033 2.246 71 0.698 1.497 0.033 2.229 72 0.693 1.475 0.036 2.204 73 0.656 1.446 0.038 2.140 74 0.690 1.442 0.035 2.167 75 0.685 1.514 0.031 2.229 76 0.693 1.481 0.032 2.206 77 0.692 1.513 0.032 2.237 78 0.694 1.435 0.060 2.189 79 0.687 1.457 0.055 2.199 80 0.695 1.502 0.032 2.230 81 0.696 1.496 0.032 2.224 82 0.693 1.502 0.033 2.228 83 0.699 1.498 0.033 2.230 84 0.674 1.495 0.025 2.194 85 0.680 1.495 0.026 2.201 86 0.679 1.457 0.043 2.179 87 0.698 1.562 0.042 2.303 88 0.699 1.533 0.040 2.272 89 0.708 1.479 0.032 2.219 90 0.697 1.519 0.042 2.258 91 0.703 1.508 0.034 2.246 92 0.702 1.495 0.040 2.238 93 0.699 1.431 0.086 2.216 94 0.683 1.460 0.072 2.215 95 0.671 1.341 0.055 2.066 96 0.693 1.434 0.034 2.161 97 0.678 1.514 0.038 2.230 98 0.698 1.528 0.040 2.267 99 0.690 1.480 0.032 2.202 100 0.696 1.459 0.032 2.187 101 0.689 1.512 0.038 2.240 102 0.694 1.515 0.043 2.251 103 0.683 1.471 0.040 2.194 104 0.682 1.488 0.046 2.216 105 0.696 1.503 0.033 2.232 106 0.699 1.514 0.033 2.247 107 0.694 1.508 0.033 2.236 108 0.694 1.516 0.033 2.243 109 0.690 1.457 0.056 2.204 110 0.693 1.478 0.058 2.229 111 0.701 1.518 0.033 2.252 112 0.694 1.504 0.040 2.238 113 0.705 1.532 0.034 2.271 114 0.706 1.521 0.035 2.262 115 0.693 1.476 0.037 2.205 116 0.657 1.455 0.038 2.150 117 0.697 1.463 0.036 2.196 118 0.674 1.473 0.030 2.177 119 0.701 1.501 0.034 2.236 120 0.677 1.451 0.035 2.163 121 0.670 1.471 0.036 2.177 122 0.694 1.454 0.075 2.223 123 0.702 1.499 0.032 2.233 124 0.702 1.521 0.034 2.257 125 0.698 1.487 0.030 2.215 126 0.695 1.489 0.033 2.217 127 0.685 1.524 0.028 2.237 128 0.679 1.520 0.027 2.226 129 0.679 1.456 0.044 2.179 130 0.690 1.500 0.037 2.226 131 0.712 1.571 0.043 2.327 132 0.717 1.529 0.038 2.283 133 0.689 1.468 0.031 2.188 134 0.692 1.461 0.031 2.183 135 0.692 1.513 0.039 2.244 136 0.703 1.479 0.094 2.276 137 0.688 1.392 0.081 2.162 138 0.682 1.389 0.056 2.126 139 0.677 1.461 0.034 2.172 140 0.697 1.443 0.031 2.171 141 0.690 1.507 0.038 2.234 142 0.656 1.468 0.039 2.163 143 0.678 1.521 0.034 2.232 144 0.695 1.514 0.040 2.250 145 0.689 1.460 0.040 2.189 146 0.692 1.499 0.041 2.232 147 0.689 1.494 0.048 2.231 148 0.694 1.513 0.033 2.239 149 0.699 1.498 0.034 2.231 150 0.701 1.515 0.034 2.250 151 0.703 1.513 0.034 2.251 152 0.691 1.491 0.038 2.221 153 0.669 1.403 0.052 2.124 154 0.675 1.480 0.033 2.188 155 0.700 1.482 0.033 2.215 156 0.702 1.466 0.031 2.200 157 0.695 1.494 0.033 2.222 158 0.697 1.448 0.036 2.182 159 0.657 1.448 0.038 2.143 160 0.695 1.456 0.037 2.188 161 0.688 1.523 0.032 2.244 162 0.695 1.490 0.033 2.218 163 0.693 1.520 0.033 2.246 164 0.692 1.444 0.058 2.194 165 0.687 1.458 0.057 2.202 166 0.692 1.501 0.032 2.224 167 0.696 1.503 0.033 2.232 168 0.698 1.516 0.034 2.248 169 0.701 1.521 0.034 2.256 170 0.676 1.516 0.026 2.218 171 0.679 1.503 0.026 2.208 172 0.685 1.495 0.048 2.228 173 0.708 1.543 0.041 2.291 174 0.700 1.526 0.039 2.264 175 0.698 1.499 0.034 2.231 176 0.700 1.507 0.034 2.242 177 0.699 1.495 0.033 2.228 178 0.699 1.512 0.037 2.247 179 0.696 1.438 0.091 2.224 180 0.706 1.482 0.099 2.287 181 0.675 1.353 0.078 2.107 182 0.694 1.525 0.038 2.257 183 0.698 1.516 0.035 2.249 184 0.699 1.533 0.041 2.273 185 0.694 1.506 0.033 2.233 186 0.699 1.510 0.034 2.243 187 0.700 1.537 0.041 2.279 188 0.684 1.506 0.041 2.231 189 0.692 1.521 0.043 2.256 190 0.691 1.522 0.050 2.264 191 0.693 1.508 0.033 2.234 192 0.697 1.519 0.033 2.249 193 0.706 1.540 0.037 2.282 194 0.702 1.547 0.035 2.285 195 0.693 1.481 0.060 2.233 196 0.694 1.498 0.060 2.253 197 0.701 1.501 0.033 2.235 198 0.699 1.492 0.034 2.225 199 0.710 1.526 0.035 2.271 200 0.678 1.508 0.036 2.222 201 0.692 1.468 0.037 2.197 202 0.692 1.473 0.038 2.202 203 0.697 1.445 0.035 2.177 204 0.677 1.489 0.036 2.202 205 0.674 1.454 0.054 2.182 206 0.681 1.501 0.035 2.217 207 0.664 1.418 0.035 2.117 208 0.690 1.467 0.054 2.210 209 0.699 1.520 0.034 2.252 210 0.701 1.506 0.033 2.240 211 0.695 1.509 0.033 2.237 212 0.695 1.496 0.032 2.223 213 0.677 1.530 0.027 2.233 214 0.677 1.529 0.027 2.233 215 0.683 1.479 0.047 2.209 216 0.680 1.510 0.034 2.225 217 0.672 1.488 0.040 2.201 218 0.662 1.440 0.032 2.134 219 0.672 1.487 0.036 2.194 220 0.678 1.389 0.051 2.118 221 0.660 1.419 0.033 2.112 222 0.688 1.442 0.084 2.213 223 0.691 1.451 0.090 2.233 224 0.671 1.287 0.071 2.029 225 0.687 1.488 0.036 2.211 226 0.691 1.453 0.031 2.175 227 0.683 1.478 0.035 2.196 228 0.674 1.507 0.038 2.220 229 0.682 1.556 0.042 2.280 230 0.703 1.545 0.043 2.291 231 0.679 1.450 0.038 2.167 232 0.698 1.526 0.044 2.268 233 0.685 1.484 0.047 2.216 234 0.695 1.511 0.033 2.239 235 0.698 1.514 0.033 2.245 236 0.696 1.512 0.033 2.241 237 0.699 1.516 0.034 2.250 238 0.690 1.469 0.056 2.215 239 0.690 1.461 0.057 2.207 240 0.701 1.492 0.032 2.225 241 0.673 1.523 0.038 2.234 242 0.676 1.463 0.034 2.173 243 0.679 1.450 0.034 2.163 244 0.689 1.400 0.053 2.142 245 0.673 1.490 0.036 2.198 246 0.671 1.485 0.042 2.197 247 0.682 1.464 0.036 2.183 248 0.702 1.452 0.032 2.187 249 0.701 1.502 0.033 2.236 250 0.746 1.292 0.046 2.085 251 0.697 1.479 0.055 2.230 252 0.700 1.530 0.035 2.265 253 0.703 1.518 0.034 2.255 254 0.698 1.510 0.033 2.241 255 0.696 1.502 0.033 2.230 256 0.676 1.529 0.026 2.231 257 0.679 1.520 0.027 2.227 258 0.686 1.491 0.048 2.225 259 0.168 0.003 0.000 0.171 260 0.167 0.002 0.000 0.169 261 0.143 0.003 0.000 0.146 262 0.170 0.002 0.000 0.172 263 0.167 0.002 0.000 0.169 264 0.168 0.003 0.000 0.171 265 0.164 0.002 0.000 0.167 266 0.164 0.002 0.000 0.166 267 0.164 0.002 0.000 0.167 268 0.165 0.002 0.000 0.167 269 0.167 0.002 0.000 0.169 270 0.165 0.002 0.000 0.168 271 0.167 0.002 0.000 0.169 272 0.162 0.002 0.000 0.165 273 0.170 0.003 0.000 0.173 274 0.167 0.002 0.000 0.169 275 0.165 0.002 0.000 0.168 276 0.168 0.003 0.000 0.170 277 0.165 0.002 0.000 0.167 278 0.164 0.002 0.000 0.167 279 0.169 0.002 0.000 0.171 280 0.167 0.002 0.000 0.169 281 0.164 0.002 0.000 0.166 282 0.164 0.002 0.000 0.166 283 0.165 0.002 0.000 0.167 284 0.160 0.002 0.000 0.162 285 0.166 0.002 0.000 0.168 286 0.167 0.002 0.000 0.170 287 0.160 0.002 0.000 0.163 288 0.164 0.002 0.000 0.166 289 0.164 0.002 0.000 0.167 290 0.164 0.002 0.000 0.166 291 0.165 0.002 0.000 0.167 292 0.165 0.002 0.000 0.167 293 0.163 0.003 0.000 0.166 294 0.163 0.002 0.000 0.166 295 0.165 0.002 0.000 0.167 296 0.166 0.002 0.000 0.168 297 0.166 0.002 0.000 0.169 298 0.164 0.002 0.000 0.167 299 0.164 0.002 0.000 0.167 300 0.166 0.002 0.000 0.168 301 0.164 0.002 0.000 0.166 302 0.165 0.002 0.000 0.167 303 0.167 0.002 0.000 0.169 304 0.164 0.002 0.000 0.166 305 0.166 0.002 0.000 0.168 306 0.165 0.002 0.000 0.167 307 0.165 0.002 0.000 0.168 308 0.164 0.002 0.000 0.166 309 0.163 0.002 0.000 0.165 310 0.168 0.003 0.000 0.170 311 0.165 0.002 0.000 0.167 312 0.164 0.002 0.000 0.166 313 0.165 0.002 0.000 0.167 314 0.166 0.002 0.000 0.168 315 0.165 0.002 0.000 0.167 316 0.166 0.002 0.000 0.168 317 0.145 0.003 0.000 0.148 318 0.161 0.002 0.000 0.163 319 0.167 0.002 0.000 0.169 320 0.162 0.002 0.000 0.165 321 0.165 0.002 0.000 0.167 322 0.165 0.002 0.000 0.167 323 0.166 0.002 0.000 0.169 324 0.163 0.002 0.000 0.166 325 0.163 0.002 0.000 0.166 326 0.166 0.002 0.000 0.169 327 0.166 0.002 0.000 0.169 328 0.166 0.002 0.000 0.168 329 0.151 0.006 0.000 0.158 330 0.166 0.003 0.000 0.168 331 0.165 0.003 0.000 0.167 332 0.171 0.003 0.000 0.174 333 0.168 0.002 0.000 0.170 334 0.163 0.002 0.000 0.166 335 0.168 0.002 0.000 0.171 336 0.170 0.003 0.000 0.173 337 0.164 0.002 0.000 0.166 338 0.167 0.002 0.000 0.170 339 0.163 0.002 0.000 0.166 340 0.166 0.002 0.000 0.168 341 0.171 0.003 0.000 0.174 342 0.167 0.002 0.000 0.169 343 0.169 0.003 0.000 0.172 344 0.165 0.002 0.000 0.167 345 0.168 0.002 0.000 0.170 346 0.169 0.003 0.000 0.172 347 0.165 0.002 0.000 0.168 348 0.163 0.002 0.000 0.165 349 0.166 0.002 0.000 0.168 350 0.164 0.003 0.000 0.167 351 0.165 0.002 0.000 0.168 352 0.162 0.002 0.000 0.164 353 0.164 0.002 0.000 0.167 354 0.167 0.002 0.000 0.169 355 0.163 0.002 0.000 0.166 356 0.165 0.002 0.000 0.168 357 0.167 0.002 0.000 0.170 358 0.169 0.002 0.000 0.171 359 0.171 0.003 0.000 0.174 360 0.165 0.002 0.000 0.168 361 0.165 0.002 0.000 0.167 362 0.162 0.002 0.000 0.164 363 0.167 0.002 0.000 0.169 364 0.165 0.002 0.000 0.167 365 0.162 0.002 0.000 0.165 366 0.164 0.002 0.000 0.167 367 0.163 0.002 0.000 0.165 368 0.167 0.002 0.000 0.170 369 0.167 0.002 0.000 0.170 370 0.166 0.002 0.000 0.169 371 0.165 0.002 0.000 0.167 372 0.168 0.002 0.000 0.170 373 0.165 0.002 0.000 0.167 374 0.167 0.002 0.000 0.169 375 0.164 0.002 0.000 0.167 376 0.163 0.002 0.000 0.166 377 0.164 0.002 0.000 0.167 378 0.167 0.002 0.000 0.169 379 0.167 0.002 0.000 0.169 380 0.165 0.002 0.000 0.168 381 0.163 0.002 0.000 0.165 382 0.167 0.003 0.000 0.170 383 0.165 0.002 0.000 0.168 384 0.164 0.002 0.000 0.167 385 0.169 0.002 0.000 0.172 386 0.169 0.003 0.000 0.171 387 0.162 0.002 0.000 0.165 388 0.166 0.002 0.000 0.169 389 0.165 0.002 0.000 0.168 390 0.161 0.002 0.000 0.164 391 0.161 0.003 0.000 0.164 392 0.168 0.002 0.000 0.171 393 0.170 0.003 0.000 0.173 394 0.167 0.003 0.000 0.170 395 0.166 0.002 0.000 0.168 396 0.164 0.002 0.000 0.166 397 0.161 0.002 0.000 0.164 398 0.165 0.002 0.000 0.168 399 0.165 0.002 0.000 0.167 400 0.167 0.002 0.000 0.169 401 0.165 0.002 0.000 0.167 402 0.169 0.002 0.000 0.172 403 0.167 0.002 0.000 0.170 404 0.163 0.003 0.000 0.166 405 0.169 0.002 0.000 0.172 406 0.170 0.002 0.000 0.173 407 0.163 0.002 0.000 0.165 408 0.162 0.002 0.000 0.165 409 0.168 0.003 0.000 0.171 410 0.162 0.002 0.000 0.164 411 0.167 0.003 0.000 0.170 412 0.166 0.003 0.000 0.168 413 0.165 0.002 0.000 0.167 414 0.170 0.002 0.000 0.172 415 0.164 0.002 0.000 0.166 416 0.165 0.002 0.000 0.168 417 0.163 0.002 0.000 0.165 418 0.167 0.002 0.000 0.169 419 0.165 0.002 0.000 0.167 420 0.164 0.002 0.000 0.167 421 0.163 0.002 0.000 0.166 422 0.163 0.002 0.000 0.165 423 0.165 0.003 0.000 0.167 424 0.166 0.002 0.000 0.168 425 0.162 0.002 0.000 0.165 426 0.164 0.002 0.000 0.167 427 0.165 0.002 0.000 0.168 428 0.166 0.002 0.000 0.169 429 0.168 0.002 0.000 0.171 430 0.167 0.002 0.000 0.169 431 0.165 0.002 0.000 0.168 432 0.166 0.002 0.000 0.168 433 0.165 0.002 0.000 0.167 434 0.158 0.004 0.000 0.162 435 1.275 2.893 0.023 4.191 436 1.277 2.895 0.024 4.196 437 1.223 2.947 0.018 4.189 438 1.251 2.869 0.019 4.140 439 1.274 2.890 0.023 4.187 440 1.280 2.875 0.024 4.179 441 1.245 2.919 0.021 4.185 442 1.245 2.938 0.023 4.207 443 1.279 2.872 0.023 4.175 444 1.247 2.948 0.019 4.214 445 1.249 2.917 0.022 4.187 446 1.268 2.876 0.019 4.163 447 1.279 2.886 0.023 4.188 448 1.278 2.862 0.022 4.161 449 1.260 2.909 0.021 4.190 450 1.246 2.944 0.024 4.213 451 1.275 2.885 0.024 4.183 452 1.284 2.906 0.026 4.216 453 1.252 2.938 0.024 4.214 454 1.253 2.902 0.024 4.179 455 1.279 2.849 0.019 4.147 456 1.272 2.896 0.022 4.190 457 1.249 2.929 0.023 4.202 458 1.261 2.905 0.026 4.192 459 1.473 3.685 0.001 5.158 460 1.480 3.729 0.011 5.220 461 1.482 3.718 0.010 5.209 462 1.480 3.720 0.009 5.210 463 1.480 3.720 0.010 5.210 464 1.483 3.698 0.006 5.188 465 1.479 3.724 0.009 5.212 466 1.482 3.715 0.011 5.208 467 1.483 3.714 0.008 5.206 468 1.481 3.743 0.011 5.235 469 1.483 3.731 0.010 5.224 470 1.482 3.715 0.009 5.206 471 0.961 2.213 0.037 3.211 472 0.959 2.170 0.026 3.155 473 0.965 2.220 0.039 3.224 474 0.964 2.212 0.031 3.207 475 0.965 2.224 0.039 3.227 476 0.966 2.239 0.034 3.239 477 0.965 2.220 0.038 3.222 478 0.963 2.229 0.031 3.222 479 0.970 2.252 0.043 3.265 480 0.965 2.244 0.032 3.241 481 0.961 2.221 0.037 3.218 482 0.978 2.259 0.029 3.266 -------------------------------------------------- tot 266.81 524.43 11.53 802.76 total amount of memory used by VASP MPI-rank0 1179718. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 152609. kBytes fftplans : 132868. kBytes grid : 359604. kBytes one-center: 1480. kBytes wavefun : 503157. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 746.242 User time (sec): 666.473 System time (sec): 79.769 Elapsed time (sec): 746.467 Maximum memory used (kb): 1889568. Average memory used (kb): N/A Minor page faults: 436367 Major page faults: 0 Voluntary context switches: 11822