vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2021.12.11 21:38:53 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 3 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 4 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: (Si82C14N51O77)2 interface (VASP) 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 0.492 0.629 0.913- 2 0.533 0.502 0.844- 3 0.582 0.320 0.886- 4 0.522 0.790 0.770- 5 0.620 0.604 0.631- 6 0.502 0.699 0.437- 7 0.522 0.602 0.401- 8 0.573 0.585 0.485- 9 0.521 0.791 0.303- 10 0.514 0.649 0.248- 274 2.18 11 0.520 0.965 0.114- 12 0.583 0.564 0.976- 13 0.574 0.758 0.317- 14 0.541 0.695 0.037- 15 0.594 0.437 0.989- 16 0.648 0.422 0.028- 17 0.647 0.096 0.871- 18 0.607 0.330 0.514- 19 0.646 0.660 0.598- 20 0.494 0.822 0.532- 21 0.648 0.374 0.608- 22 0.673 0.976 0.563- 23 0.624 0.460 0.632- 24 0.581 0.465 0.424- 290 2.21 25 0.500 0.886 0.278- 26 0.579 0.460 0.207- 27 0.595 0.682 0.196- 28 0.663 0.267 0.366- 29 0.536 0.359 0.753- 30 0.693 0.736 0.581- 31 0.508 0.076 0.630- 407 2.20 32 0.584 0.201 0.550- 33 0.566 0.112 0.623- 34 0.534 0.265 0.428- 35 0.522 0.291 0.268- 36 0.508 0.080 0.151- 37 0.543 0.060 0.158- 38 0.542 0.182 0.073- 39 0.621 0.170 0.882- 40 0.655 0.870 0.907- 41 0.649 0.578 0.775- 42 0.638 0.945 0.764- 43 0.507 0.360 0.412- 44 0.672 0.642 0.501- 45 0.650 0.725 0.774- 46 0.610 0.939 0.621- 47 0.631 0.117 0.418- 48 0.682 0.747 0.306- 49 0.595 0.003 0.288- 50 0.612 0.768 0.098- 51 0.636 0.965 0.195- 52 0.302 0.158 0.003- 53 0.346 0.981 0.841- 54 0.402 0.810 0.880- 55 0.332 0.268 0.772- 56 0.434 0.066 0.629- 57 0.695 0.149 0.513- 58 0.334 0.136 0.328- 59 0.389 0.113 0.464- 60 0.354 0.311 0.345- 61 0.307 0.143 0.237- 62 0.339 0.425 0.095- 63 0.402 0.065 0.998- 64 0.393 0.256 0.324- 65 0.355 0.281 0.086- 66 0.416 0.947 0.983- 67 0.466 0.961 0.005- 68 0.462 0.607 0.881- 69 0.426 0.843 0.532- 70 0.455 0.158 0.657- 71 0.689 0.304 0.533- 72 0.470 0.852 0.625- 73 0.480 0.475 0.604- 74 0.447 0.946 0.621- 75 0.398 0.978 0.461- 76 0.302 0.395 0.294- 77 0.399 0.962 0.214- 78 0.414 0.173 0.174- 79 0.476 0.788 0.398- 80 0.357 0.856 0.755- 81 0.505 0.250 0.766- 82 0.333 0.628 0.593- 83 0.399 0.692 0.550- 84 0.380 0.603 0.640- 85 0.341 0.746 0.473- 86 0.332 0.764 0.283- 87 0.696 0.652 0.150- 88 0.371 0.580 0.170- 89 0.357 0.691 0.083- 90 0.435 0.664 0.885- 91 0.467 0.369 0.927- 92 0.463 0.066 0.789- 93 0.453 0.450 0.750- 94 0.695 0.867 0.449- 95 0.472 0.129 0.506- 96 0.476 0.250 0.609- 97 0.429 0.434 0.623- 98 0.447 0.610 0.413- 99 0.495 0.243 0.325- 100 0.414 0.495 0.282- 101 0.434 0.265 0.121- 102 0.454 0.454 0.216- 103 0.540 0.846 0.893- 104 0.610 0.679 0.818- 105 0.554 0.610 0.904- 106 0.558 0.535 0.071- 107 0.694 0.162 0.746- 108 0.532 0.682 0.545- 109 0.532 0.935 0.772- 110 0.539 0.815 0.635- 111 0.561 0.522 0.681- 112 0.561 0.655 0.624- 113 0.521 0.797 0.491- 114 0.538 0.901 0.476- 115 0.549 0.620 0.411- 116 0.568 0.262 0.417- 117 0.531 0.480 0.436- 118 0.529 0.565 0.031- 119 0.550 0.427 0.191- 120 0.557 0.492 0.351- 121 0.610 0.295 0.891- 122 0.639 0.646 0.953- 123 0.700 0.294 0.876- 124 0.645 0.231 0.979- 125 0.621 0.427 0.942- 126 0.592 0.471 0.600- 127 0.649 0.249 0.788- 128 0.647 0.222 0.198- 129 0.617 0.587 0.234- 130 0.659 0.404 0.437- 131 0.651 0.085 0.265- 132 0.658 0.243 0.577- 133 0.632 0.402 0.353- 134 0.625 0.326 0.056- 135 0.498 0.878 0.094- 136 0.649 0.369 0.202- 137 0.644 0.095 0.076- 138 0.633 0.534 0.082- 139 0.498 0.167 0.914- 140 0.517 0.083 0.821- 141 0.541 0.391 0.930- 142 0.600 0.204 0.716- 143 0.567 0.067 1.000- 144 0.578 0.689 0.858- 145 0.558 0.984 0.843- 146 0.516 0.471 0.685- 147 0.566 0.887 0.444- 148 0.557 0.015 0.493- 149 0.498 0.137 0.450- 150 0.547 0.066 0.340- 151 0.550 0.356 0.343- 152 0.596 0.204 0.339- 153 0.546 0.149 0.492- 154 0.551 0.842 0.220- 155 0.587 0.985 0.494- 156 0.526 0.068 0.997- 157 0.518 0.435 0.276- 158 0.582 0.985 0.114- 159 0.561 0.798 0.990- 160 0.583 0.940 0.934- 161 0.593 0.795 0.947- 162 0.607 0.900 0.843- 163 0.507 0.385 0.800- 164 0.677 0.775 0.835- 165 0.584 0.025 0.705- 166 0.639 0.893 0.549- 167 0.629 0.163 0.691- 168 0.661 0.854 0.686- 169 0.592 0.856 0.395- 170 0.635 0.858 0.332- 171 0.653 0.968 0.394- 172 0.682 0.592 0.323- 173 0.634 0.763 0.490- 174 0.608 0.876 0.245- 175 0.621 0.189 0.076- 176 0.502 0.360 0.153- 177 0.661 0.549 0.969- 178 0.664 0.733 0.005- 179 0.635 0.982 0.957- 180 0.352 0.353 0.922- 181 0.433 0.166 0.775- 182 0.362 0.120 0.961- 183 0.376 0.024 0.088- 184 0.504 0.578 0.760- 185 0.338 0.136 0.527- 186 0.341 0.408 0.767- 187 0.359 0.323 0.659- 188 0.381 0.027 0.658- 189 0.381 0.169 0.661- 190 0.332 0.273 0.479- 191 0.349 0.400 0.508- 192 0.361 0.102 0.410- 193 0.386 0.770 0.410- 194 0.344 0.992 0.437- 195 0.344 0.016 0.028- 196 0.373 0.900 0.207- 197 0.376 0.986 0.354- 198 0.430 0.795 0.891- 199 0.462 0.117 0.968- 200 0.504 0.766 0.910- 201 0.456 0.739 0.943- 202 0.442 0.909 0.949- 203 0.414 0.967 0.606- 204 0.469 0.748 0.780- 205 0.455 0.712 0.248- 206 0.439 0.088 0.231- 207 0.464 0.905 0.465- 208 0.464 0.574 0.267- 209 0.466 0.722 0.578- 210 0.447 0.872 0.319- 211 0.450 0.827 0.085- 212 0.698 0.322 0.090- 213 0.460 0.936 0.185- 214 0.457 0.567 0.080- 215 0.442 0.035 0.051- 216 0.309 0.697 0.878- 217 0.329 0.589 0.828- 218 0.362 0.881 0.954- 219 0.418 0.725 0.712- 220 0.388 0.570 0.990- 221 0.396 0.188 0.865- 222 0.372 0.469 0.840- 223 0.331 0.933 0.677- 224 0.385 0.357 0.475- 225 0.370 0.500 0.486- 226 0.322 0.637 0.403- 227 0.357 0.537 0.328- 228 0.357 0.852 0.361- 229 0.415 0.700 0.374- 230 0.361 0.633 0.492- 231 0.365 0.383 0.204- 232 0.407 0.501 0.491- 233 0.340 0.556 0.015- 234 0.324 0.933 0.256- 235 0.402 0.479 0.106- 236 0.380 0.315 0.979- 237 0.401 0.431 0.918- 238 0.413 0.291 0.963- 239 0.428 0.396 0.853- 240 0.315 0.847 0.825- 241 0.475 0.252 0.816- 242 0.404 0.543 0.684- 243 0.456 0.390 0.556- 244 0.446 0.659 0.710- 245 0.474 0.367 0.728- 246 0.413 0.365 0.419- 247 0.454 0.341 0.337- 248 0.469 0.468 0.415- 249 0.491 0.062 0.293- 250 0.454 0.258 0.487- 251 0.427 0.371 0.249- 252 0.442 0.684 0.076- 253 0.315 0.846 0.079- 254 0.467 0.061 0.149- 255 0.475 0.233 0.993- 256 0.451 0.483 0.935- 257 0.567 0.384 0.038- 273 2.40 261 2.43 258 0.523 0.655 0.875- 262 2.51 264 2.55 274 2.59 259 0.507 0.484 0.953- 406 2.45 405 2.59 420 2.62 260 0.513 0.917 0.924- 402 2.48 381 2.64 261 0.564 0.476 0.873- 427 2.24 257 2.43 266 2.58 262 0.549 0.722 0.782- 300 2.45 258 2.51 264 2.64 263 0.504 0.699 0.645- 369 2.54 366 2.55 264 0.534 0.587 0.683- 258 2.55 262 2.64 265 0.513 0.923 0.613- 374 2.54 369 2.64 312 2.66 266 0.587 0.561 0.765- 271 2.49 280 2.57 261 2.58 281 2.59 267 0.556 0.756 0.482- 268 0.557 0.427 0.530- 307 2.43 309 2.63 269 0.505 0.545 0.535- 371 2.52 270 0.529 0.943 0.295- 312 2.48 271 0.592 0.661 0.605- 266 2.49 272 0.544 0.703 0.245- 275 2.46 277 2.62 273 0.572 0.294 0.199- 257 2.40 314 2.41 290 2.44 319 2.56 274 0.509 0.696 0.074- 10 2.18 276 2.47 361 2.51 258 2.59 275 0.536 0.551 0.224- 272 2.46 276 0.528 0.824 0.086- 274 2.47 317 2.61 277 0.571 0.602 0.260- 278 2.48 272 2.62 278 0.571 0.680 0.076- 277 2.48 315 2.63 279 0.677 0.145 0.992- 280 0.599 0.408 0.773- 286 2.53 266 2.57 281 2.64 281 0.619 0.539 0.822- 266 2.59 280 2.64 282 0.671 0.322 0.970- 283 0.647 0.420 0.814- 284 0.664 0.110 0.694- 329 2.58 285 0.611 0.488 0.442- 331 2.49 286 0.623 0.310 0.693- 280 2.53 287 0.676 0.330 0.730- 288 0.664 0.507 0.608- 289 0.663 0.117 0.457- 290 0.594 0.354 0.332- 24 2.21 273 2.44 296 2.44 295 2.64 291 0.632 0.265 0.451- 296 2.63 292 0.693 0.476 0.459- 293 0.652 0.519 0.304- 334 2.56 331 2.58 294 0.681 0.171 0.231- 295 0.610 0.441 0.173- 290 2.64 296 0.619 0.281 0.244- 290 2.44 291 2.63 297 0.609 0.624 0.020- 298 0.681 0.385 0.259- 299 0.689 0.492 0.062- 300 0.569 0.842 0.801- 304 2.44 262 2.45 301 0.548 0.123 0.866- 308 2.50 302 2.57 306 2.65 302 0.528 0.253 0.910- 318 2.51 316 2.55 301 2.57 405 2.66 303 0.587 0.136 0.881- 308 2.45 337 2.46 322 2.61 304 0.558 0.930 0.649- 306 2.44 300 2.44 305 0.514 0.222 0.565- 328 2.47 307 2.59 306 0.538 0.052 0.663- 304 2.44 312 2.52 301 2.65 307 0.528 0.374 0.562- 328 2.40 268 2.43 309 2.47 305 2.59 308 0.568 0.222 0.764- 309 2.42 303 2.45 301 2.50 309 0.551 0.272 0.601- 308 2.42 307 2.47 268 2.63 310 0.566 0.962 0.276- 311 0.520 0.145 0.311- 312 2.48 314 2.48 312 0.524 0.041 0.467- 311 2.48 270 2.48 306 2.52 374 2.53 265 2.66 313 0.576 0.105 0.392- 319 2.61 314 0.550 0.200 0.269- 273 2.41 311 2.48 315 0.581 0.835 0.145- 278 2.63 316 0.512 0.215 0.094- 416 2.44 318 2.48 302 2.55 405 2.59 317 0.551 0.940 0.044- 276 2.61 318 0.532 0.339 0.097- 316 2.48 302 2.51 319 0.578 0.135 0.170- 273 2.56 313 2.61 320 0.685 0.482 0.824- 325 2.64 321 0.628 0.790 0.916- 326 2.60 322 0.612 0.042 0.787- 303 2.61 323 0.694 0.831 0.013- 324 0.677 0.996 0.849- 325 0.682 0.634 0.736- 320 2.64 326 0.626 0.801 0.692- 321 2.60 327 0.606 0.100 0.548- 333 2.63 329 2.66 328 0.498 0.354 0.609- 307 2.40 305 2.47 329 0.638 0.038 0.593- 284 2.58 327 2.66 330 0.615 0.741 0.323- 331 2.64 331 0.631 0.614 0.426- 285 2.49 293 2.58 330 2.64 332 0.616 0.102 0.237- 337 2.62 333 0.618 0.971 0.417- 327 2.63 334 0.660 0.631 0.158- 293 2.56 335 0.612 0.915 0.056- 337 2.45 336 0.642 0.810 0.128- 337 0.606 0.065 0.025- 335 2.45 303 2.46 332 2.62 338 0.665 0.969 0.074- 339 0.390 0.883 0.041- 355 2.56 340 0.327 0.124 0.853- 341 0.313 0.983 0.959- 342 0.315 0.447 0.898- 343 0.379 0.003 0.877- 348 2.60 344 0.362 0.219 0.815- 382 2.55 346 2.64 345 0.310 0.173 0.637- 346 0.352 0.082 0.691- 344 2.64 347 0.313 0.363 0.635- 348 0.406 0.061 0.772- 363 2.50 343 2.60 353 2.61 349 0.369 0.234 0.494- 350 0.368 0.925 0.540- 391 2.48 351 0.309 0.042 0.449- 352 0.334 0.432 0.304- 394 2.66 353 0.410 0.157 0.594- 348 2.61 354 0.363 0.185 0.234- 359 2.49 360 2.61 355 0.390 0.776 0.203- 401 2.46 339 2.56 372 2.61 356 0.334 0.163 0.099- 357 0.351 0.019 0.227- 358 0.317 0.311 0.046- 359 0.390 0.101 0.253- 354 2.49 360 2.56 360 0.386 0.189 0.071- 359 2.56 397 2.60 354 2.61 361 0.477 0.679 0.071- 376 2.45 380 2.50 274 2.51 362 0.419 0.901 0.774- 363 2.49 368 2.54 363 0.436 0.029 0.842- 362 2.49 348 2.50 379 2.56 364 0.479 0.832 0.957- 365 2.55 369 2.63 365 0.463 0.916 0.804- 364 2.55 368 2.60 402 2.65 366 0.477 0.614 0.698- 411 2.53 263 2.55 406 2.58 371 2.62 367 0.432 0.975 0.433- 413 2.48 372 2.61 368 0.443 0.806 0.693- 362 2.54 365 2.60 369 0.493 0.835 0.750- 402 2.47 263 2.54 364 2.63 265 2.64 370 0.476 0.003 0.609- 374 2.46 402 2.48 407 2.54 371 0.477 0.611 0.470- 269 2.52 376 2.56 366 2.62 411 2.64 372 0.410 0.863 0.353- 378 2.45 367 2.61 355 2.61 373 0.445 0.756 0.438- 374 0.495 0.965 0.443- 370 2.46 312 2.53 265 2.54 375 0.464 0.023 0.353- 413 2.49 376 0.485 0.674 0.275- 361 2.45 380 2.51 371 2.56 377 0.429 0.943 0.180- 378 2.63 378 0.428 0.778 0.214- 372 2.45 377 2.63 379 0.426 0.150 0.985- 403 2.46 363 2.56 380 0.476 0.813 0.196- 361 2.50 376 2.51 381 0.491 0.038 0.997- 402 2.49 260 2.64 382 0.386 0.325 0.781- 386 2.49 344 2.55 383 0.364 0.620 0.878- 384 0.340 0.767 0.926- 400 2.65 385 0.405 0.640 0.858- 390 2.49 404 2.61 419 2.62 386 0.381 0.447 0.652- 382 2.49 388 2.63 387 0.314 0.758 0.633- 388 0.352 0.531 0.684- 386 2.63 389 0.323 0.878 0.469- 390 0.385 0.733 0.745- 391 2.47 385 2.49 391 0.367 0.770 0.579- 390 2.47 350 2.48 392 0.386 0.446 0.317- 395 2.57 393 0.299 0.713 0.279- 394 0.320 0.494 0.502- 352 2.66 395 0.389 0.605 0.380- 392 2.57 401 2.62 396 0.362 0.700 0.298- 397 0.399 0.334 0.149- 360 2.60 398 0.322 0.675 0.099- 399 0.369 0.460 0.039- 400 0.347 0.843 0.131- 384 2.65 401 0.401 0.629 0.170- 355 2.46 414 2.55 395 2.62 402 0.494 0.992 0.788- 369 2.47 370 2.48 260 2.48 381 2.49 407 2.54 365 2.65 403 0.446 0.262 0.922- 379 2.46 408 2.52 404 0.430 0.537 0.786- 385 2.61 419 2.65 405 0.498 0.326 0.962- 316 2.59 259 2.59 302 2.66 406 0.481 0.491 0.837- 259 2.45 366 2.58 407 0.486 0.139 0.717- 31 2.20 402 2.54 370 2.54 408 0.446 0.303 0.712- 403 2.52 409 0.425 0.624 0.554- 411 2.50 410 0.694 0.886 0.694- 411 0.452 0.539 0.591- 409 2.50 366 2.53 415 2.60 371 2.64 412 0.428 0.239 0.338- 413 2.57 413 0.443 0.124 0.452- 367 2.48 375 2.49 412 2.57 414 0.432 0.602 0.233- 401 2.55 415 0.437 0.465 0.410- 411 2.60 416 0.483 0.180 0.164- 316 2.44 417 0.433 0.414 0.064- 419 2.53 418 0.463 0.319 0.135- 420 2.64 419 0.424 0.562 0.012- 417 2.53 385 2.62 404 2.65 420 0.479 0.460 0.075- 259 2.62 418 2.64 421 0.580 0.338 0.571- 422 0.494 0.524 0.332- 423 0.564 0.234 0.983- 424 0.596 0.782 0.739- 425 0.597 0.622 0.388- 426 0.532 0.194 0.721- 427 0.565 0.373 0.731- 261 2.24 428 0.673 0.888 0.258- 429 0.594 0.253 0.058- 430 0.584 0.865 0.604- 431 0.606 0.778 0.525- 432 0.649 0.724 0.316- 433 0.664 0.814 0.473- 434 0.696 0.017 0.154- 435 0.398 0.838 0.569- 436 0.687 0.021 0.368- 437 0.382 0.731 0.985- 438 0.415 0.274 0.760- 439 0.415 0.097 0.369- 440 0.349 0.707 0.733- 441 0.386 0.891 0.740- 442 0.483 0.389 0.278- 443 0.413 0.741 0.036- 444 0.405 0.353 0.615- 445 0.427 0.275 0.545- 446 0.457 0.199 0.273- 447 0.479 0.323 0.447- 448 0.505 0.525 0.150- LATTYP: Found a simple monoclinic cell. ALAT = 19.0330510188 B/A-ratio = 4.0504226003 C/A-ratio = 1.7284355405 COS(beta) = -0.9579647883 Lattice vectors: A1 = ( 0.0000000000, -15.1815603200, -11.4794275700) A2 = ( -77.0919000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 30.8295603200, 11.4794275700) 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 monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 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 monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 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 : 13848.0244 direct lattice vectors reciprocal lattice vectors 77.091900000 0.000000000 0.000000000 0.012971531 0.000000000 0.000000000 0.000000000 15.648000000 0.000000000 0.000000000 0.063905930 0.002596668 0.000000000 -0.466439680 11.479427570 0.000000000 0.000000000 0.087112358 length of vectors 77.091900000 15.648000000 11.488900004 0.012971531 0.063958663 0.087112358 position of ions in fractional coordinates (direct lattice) 0.491839950 0.629442510 0.912919810 0.532976090 0.501584660 0.843636090 0.581958490 0.319755110 0.885596050 0.521598270 0.789533760 0.770026500 0.619825370 0.603729600 0.631284790 0.502372990 0.699141890 0.436845220 0.522208520 0.602134770 0.400762420 0.572881470 0.585357240 0.484618450 0.520784490 0.791478360 0.302836730 0.513586370 0.649497150 0.248015930 0.519703060 0.964675530 0.113529610 0.582862000 0.564182890 0.975771720 0.573944100 0.758327170 0.317128150 0.541148090 0.695394320 0.037053250 0.594157990 0.436870310 0.989140520 0.648493340 0.422005380 0.028150080 0.646764630 0.096151300 0.870691050 0.606910600 0.330091380 0.514287020 0.646493910 0.659722560 0.598438770 0.493962810 0.821880350 0.531951280 0.647635240 0.373532770 0.607581630 0.672688390 0.975582400 0.562788700 0.624284600 0.459506780 0.631625370 0.581489420 0.465296370 0.424345780 0.500009790 0.885704210 0.278110810 0.579256420 0.460155440 0.207207090 0.594928180 0.681922840 0.196465820 0.662603380 0.267387900 0.365782030 0.535798810 0.358931130 0.753238440 0.692856300 0.736393930 0.580765720 0.508230360 0.075605970 0.629759610 0.584490880 0.200586890 0.550492820 0.565547560 0.111967990 0.623254900 0.533903130 0.264858710 0.428122690 0.521766000 0.291147280 0.268104200 0.507554380 0.080068050 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0.463230320 0.066028250 0.789420060 0.452987380 0.449871360 0.750258080 0.695067780 0.866808880 0.449224450 0.472372870 0.129269090 0.505664540 0.475842720 0.249645080 0.609339590 0.428820370 0.433764070 0.622513160 0.447170250 0.610083210 0.413167080 0.495000060 0.243326830 0.325230420 0.413886250 0.494954350 0.281952710 0.434213600 0.265167320 0.120507720 0.453916520 0.453523650 0.216112150 0.540379730 0.845704280 0.893469520 0.609619140 0.678674110 0.818439380 0.553636670 0.610299490 0.903649100 0.557549450 0.534633970 0.070677460 0.693539140 0.162144660 0.745585500 0.531706800 0.681598660 0.544974480 0.531514200 0.935483680 0.772134000 0.539241320 0.815235840 0.635311720 0.560623280 0.522340780 0.681300810 0.560774270 0.655373460 0.623865560 0.520842630 0.797458590 0.491370680 0.538233190 0.901414440 0.476335430 0.549101970 0.619638660 0.410896340 0.568050460 0.261781570 0.416706670 0.531401320 0.479779490 0.435874820 0.529438090 0.565281380 0.031369310 0.550390380 0.427095000 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0.313347780 0.983323950 0.958613590 0.314912410 0.446705360 0.897855500 0.378699610 0.002838050 0.876530310 0.361726670 0.219123650 0.814816120 0.310144170 0.173279290 0.636865530 0.351833500 0.081700380 0.691305540 0.313033730 0.363111150 0.635340960 0.405935970 0.060724540 0.772303150 0.368710180 0.234239530 0.493840210 0.367613690 0.924941670 0.540459010 0.308959300 0.042424140 0.448541470 0.333874270 0.431637010 0.303574330 0.410100440 0.157357030 0.594086950 0.362701840 0.184719560 0.234005060 0.390452520 0.775957470 0.203406340 0.333831750 0.163076050 0.098722200 0.351166160 0.019365390 0.226568230 0.317147800 0.310912150 0.045759000 0.389989630 0.100828400 0.252528140 0.386298070 0.188766600 0.071061330 0.476778580 0.679438140 0.070726620 0.418821170 0.901219160 0.773911640 0.435853260 0.028760780 0.842494270 0.478769890 0.831859720 0.957320240 0.463035910 0.915650460 0.803775190 0.476852690 0.614434150 0.697700080 0.432113000 0.974939330 0.433370400 0.443002780 0.806432330 0.692959410 0.493243840 0.835480640 0.750222530 0.475778680 0.003431960 0.608848230 0.476959510 0.610540910 0.469639250 0.409736340 0.862647620 0.352542120 0.445124830 0.755708800 0.437545870 0.494715780 0.965150670 0.442560880 0.464127040 0.023431070 0.352503860 0.485198220 0.673552250 0.275475930 0.428879020 0.942990870 0.179997680 0.427567790 0.778119130 0.213677070 0.426253780 0.149752670 0.984733630 0.475997390 0.813463750 0.196159290 0.490778340 0.037560670 0.996883540 0.386187180 0.325456930 0.781449590 0.363854490 0.619893640 0.877973860 0.339728570 0.766776100 0.926079550 0.404756170 0.639931620 0.858368730 0.381369910 0.447095010 0.651714980 0.313936810 0.757838230 0.633113790 0.352131710 0.531186930 0.684212190 0.322821810 0.878208830 0.469442080 0.385274530 0.732717320 0.745041810 0.366834970 0.769897390 0.578828320 0.386297540 0.446051410 0.317131820 0.298913270 0.712766230 0.278684970 0.320307000 0.494363640 0.502224080 0.389449810 0.604696650 0.379783240 0.361967610 0.700361550 0.298049750 0.398957000 0.334487230 0.148518880 0.322055150 0.674865570 0.098967450 0.369206030 0.460120720 0.039439080 0.346556050 0.843024620 0.130757620 0.401231660 0.628873740 0.169667300 0.493502980 0.992009690 0.787578820 0.446191640 0.261895380 0.922053300 0.429554910 0.537294480 0.786119340 0.497802970 0.325731270 0.961822120 0.480811410 0.490646600 0.836591460 0.486045880 0.139034370 0.716664100 0.446183740 0.302796300 0.711732230 0.425210530 0.623585040 0.554171950 0.694458950 0.886361870 0.694059320 0.452106440 0.539196550 0.590514070 0.427908540 0.239113240 0.337774490 0.443276350 0.123588750 0.452382940 0.432443890 0.602462420 0.233487420 0.437373270 0.464573460 0.410004760 0.483002980 0.179871300 0.164099880 0.433321390 0.414089630 0.063714870 0.463100830 0.319464640 0.134871640 0.423555680 0.561914800 0.012083940 0.479240860 0.460200340 0.075452210 0.580428430 0.337594110 0.570816280 0.494466510 0.523839280 0.332035690 0.563773460 0.234088040 0.982624920 0.595617040 0.782202340 0.739161830 0.597152200 0.622162950 0.388270510 0.532082040 0.194227700 0.720821530 0.565486890 0.372940680 0.730811990 0.672583990 0.888417400 0.258131550 0.594119970 0.252799890 0.057524650 0.584247730 0.865247580 0.603570300 0.605647510 0.777945180 0.524629430 0.648756610 0.723654960 0.315578800 0.664113140 0.813711620 0.473316090 0.695645290 0.016698220 0.154330480 0.397673920 0.838419380 0.569028600 0.687229580 0.021232270 0.368260360 0.382128450 0.730722000 0.985317100 0.415283100 0.274075540 0.760140980 0.415322340 0.097262420 0.368894900 0.348508370 0.706744620 0.732534480 0.386463920 0.891202530 0.739867230 0.482556120 0.389385990 0.277990400 0.413291140 0.741364940 0.035819890 0.404868770 0.353493280 0.614554820 0.427278270 0.274959880 0.545227390 0.457334920 0.199051590 0.273409970 0.478728490 0.323122410 0.447190830 0.505354750 0.525122180 0.149823730 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 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407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.043556 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1328 number of dos NEDOS = 301 number of ions NIONS = 448 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2344 max aug-charges IRDMAX= 4288 dimension x,y,z NGX = 378 NGY = 80 NGZ = 56 dimension x,y,z NGXF= 756 NGYF= 160 NGZF= 112 support grid NGXF= 756 NGYF= 160 NGZF= 112 ions per type = 102 154 164 28 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.50, 8.10 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.30, 17.00, 16.21 a.u. SYSTEM = (Si82C14N51O77)2 interface (VASP) POSCAR = (Si82C14N51O77)2 interface (VASP) Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 125.72 25.52 18.74*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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= -0.136E-24a.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 = 14.00 16.00 28.09 12.01 Ionic Valenz ZVAL = 5.00 6.00 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = 0.75 0.73 1.11 0.77 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 2202.0000 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.19E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 30.91 208.60 Fermi-wavevector in a.u.,A,eV,Ry = 0.886920 1.676037 10.702722 0.786628 Thomas-Fermi vector in A = 2.008150 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | One of the lattice vectors is very long (>50 A), but AMIN is rather | | large. This can spoil convergence since charge sloshing might occur | | along the long lattice vector. If problems with convergence are | | observed, try to decrease AMIN to a smaller value (e.g. 0.01). | | Note: This warning only applies if the self-consistency cycle is | | used. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 227 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 : 13848.02 direct lattice vectors reciprocal lattice vectors 77.091900000 0.000000000 0.000000000 0.012971531 0.000000000 0.000000000 0.000000000 15.648000000 0.000000000 0.000000000 0.063905930 0.002596668 0.000000000 -0.466439680 11.479427570 0.000000000 0.000000000 0.087112358 length of vectors 77.091900000 15.648000000 11.488900004 0.012971531 0.063958663 0.087112358 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.00000000 0.00000000 0.04355618 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.00000000 0.00000000 0.50000000 0.500 position of ions in fractional coordinates (direct lattice) 0.49183995 0.62944251 0.91291981 0.53297609 0.50158466 0.84363609 0.58195849 0.31975511 0.88559605 0.52159827 0.78953376 0.77002650 0.61982537 0.60372960 0.63128479 0.50237299 0.69914189 0.43684522 0.52220852 0.60213477 0.40076242 0.57288147 0.58535724 0.48461845 0.52078449 0.79147836 0.30283673 0.51358637 0.64949715 0.24801593 0.51970306 0.96467553 0.11352961 0.58286200 0.56418289 0.97577172 0.57394410 0.75832717 0.31712815 0.54114809 0.69539432 0.03705325 0.59415799 0.43687031 0.98914052 0.64849334 0.42200538 0.02815008 0.64676463 0.09615130 0.87069105 0.60691060 0.33009138 0.51428702 0.64649391 0.65972256 0.59843877 0.49396281 0.82188035 0.53195128 0.64763524 0.37353277 0.60758163 0.67268839 0.97558240 0.56278870 0.62428460 0.45950678 0.63162537 0.58148942 0.46529637 0.42434578 0.50000979 0.88570421 0.27811081 0.57925642 0.46015544 0.20720709 0.59492818 0.68192284 0.19646582 0.66260338 0.26738790 0.36578203 0.53579881 0.35893113 0.75323844 0.69285630 0.73639393 0.58076572 0.50823036 0.07560597 0.62975961 0.58449088 0.20058689 0.55049282 0.56554756 0.11196799 0.62325490 0.53390313 0.26485871 0.42812269 0.52176600 0.29114728 0.26810420 0.50755438 0.08006805 0.15076641 0.54296388 0.06014404 0.15756566 0.54165673 0.18233354 0.07288827 0.62113979 0.16990287 0.88242289 0.65540103 0.87036843 0.90738252 0.64908119 0.57839608 0.77534551 0.63820737 0.94515349 0.76360646 0.50695515 0.35962435 0.41167852 0.67166441 0.64218873 0.50067413 0.65029228 0.72514804 0.77396701 0.61018883 0.93912419 0.62080937 0.63108426 0.11694463 0.41804104 0.68221907 0.74689145 0.30633902 0.59509653 0.00339407 0.28782437 0.61151152 0.76771895 0.09839451 0.63620518 0.96498767 0.19501409 0.30199234 0.15831606 0.00262279 0.34616604 0.98112080 0.84109800 0.40203441 0.80959701 0.88020974 0.33157240 0.26773587 0.77188924 0.43360660 0.06630057 0.62904976 0.69494211 0.14904026 0.51326076 0.33365188 0.13616711 0.32838889 0.38856050 0.11266695 0.46404173 0.35411164 0.31055567 0.34460164 0.30664936 0.14285129 0.23664412 0.33891619 0.42494506 0.09466713 0.40166480 0.06523508 0.99777936 0.39286287 0.25647866 0.32438450 0.35477825 0.28080777 0.08550846 0.41583304 0.94694305 0.98313142 0.46604808 0.96101630 0.00487573 0.46152950 0.60680411 0.88098641 0.42574385 0.84280149 0.53166342 0.45509225 0.15760205 0.65700182 0.68939542 0.30441394 0.53269156 0.47037412 0.85205135 0.62497569 0.48027442 0.47474334 0.60427011 0.44686818 0.94593160 0.62093365 0.39781027 0.97834365 0.46080648 0.30240953 0.39516157 0.29405090 0.39948614 0.96198988 0.21439469 0.41398141 0.17328867 0.17421216 0.47584734 0.78755982 0.39763067 0.35666633 0.85619969 0.75529284 0.50515744 0.24951232 0.76557097 0.33268524 0.62770838 0.59344778 0.39858140 0.69153246 0.55024848 0.37951527 0.60273734 0.63982839 0.34050895 0.74554087 0.47258227 0.33166240 0.76434980 0.28282478 0.69649562 0.65160959 0.14995206 0.37055943 0.58044956 0.16983103 0.35680875 0.69066537 0.08261340 0.43492918 0.66384143 0.88493756 0.46730379 0.36851208 0.92666805 0.46323032 0.06602825 0.78942006 0.45298738 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54.00282738 4.18664162 10.05775178 49.73895997 3.16381712 11.24256692 47.91056521 6.24255267 10.81032434 45.64116315 7.08889386 6.88632585 50.04088808 3.53058933 9.04440014 49.87551670 3.37773466 2.27527110 47.57505509 9.08303048 2.68622554 50.82697491 6.12385615 5.01713536 50.15342067 1.20333333 3.04734905 50.72040923 3.52841716 6.62498577 48.70524701 6.12513224 4.05371993 48.20784314 5.06836827 0.63750932 38.39162050 13.69158075 1.08421345 50.00037089 5.68469276 2.32332341 49.62403599 1.45519462 0.87249263 48.77086455 8.32491077 0.93595756 38.41690818 2.18539579 10.49074006 39.89063703 0.92147728 9.42136526 41.70012423 5.68115555 10.68126871 46.24274285 2.85335555 8.21633692 43.69703263 0.58110970 11.47696753 44.56227203 10.38148201 9.85340557 42.98592692 15.00140735 9.67569404 39.75349208 7.04716107 7.86434587 43.64270366 13.67121884 5.09969299 42.94592548 -0.00207626 5.65574258 38.37439123 1.93141878 5.16031160 42.15516765 0.86820274 3.89791689 42.37937865 5.40395337 3.94002687 45.97147496 3.03688037 3.89565556 42.05676138 2.10648183 5.64927002 42.45894366 13.06622902 2.52147234 45.23279425 15.17521679 5.67519653 40.56780380 0.59164149 11.44401227 39.96296773 6.67872818 3.16621967 44.90091362 15.36557712 1.30307253 43.27332321 12.03183374 11.35976579 44.90680961 14.27500330 10.72494127 45.70407476 11.99517150 10.87430688 46.81639756 13.69573326 9.67360594 39.08618228 5.64755650 9.18108810 52.20655219 11.73862688 9.58927634 45.01956268 0.06362255 8.08730333 49.28497116 13.71863097 6.30375684 48.50457680 2.23012613 7.93420060 50.92367591 13.03889839 7.87277625 45.65429036 13.21528502 4.53713159 48.99099277 13.27760520 3.81551101 50.33092708 14.96443276 4.52725607 52.55368083 9.12031382 3.70697349 48.91305054 11.70729151 5.62333064 46.86810078 13.58829078 2.81501301 47.88080542 2.91874508 0.87571445 38.71736384 5.55623055 1.75133155 50.93337561 8.14186418 11.12189712 51.19281992 11.46020029 0.06255588 48.96943170 14.91623980 10.99083007 27.15353336 5.08796066 10.58368279 33.34427889 2.23900217 8.89321367 27.89678793 1.42546925 11.03181519 29.01815437 0.33730250 1.01249378 38.85838034 8.69265856 8.72653227 26.05337644 1.87746207 6.04668367 26.25847558 6.02558558 8.80416270 27.71398838 4.75339003 7.56004140 29.39805863 0.11944521 7.55705893 29.36715634 2.33901054 7.58751029 25.62648389 4.04983653 5.50412631 26.92258144 6.01677353 5.83306346 27.84389517 1.40259956 4.71192321 29.72117237 11.85441391 4.70335784 26.50003303 15.32290221 5.02021713 26.53113961 0.24033877 0.31622724 28.72253083 13.97939761 2.37319062 28.94892661 15.26524208 4.06501763 33.18509954 12.02437468 10.23251275 35.58085984 1.37981951 11.11710894 38.85689787 11.56904843 10.45118804 35.18509084 11.13141995 10.82433751 34.06804155 13.77784427 10.88970665 31.88594144 14.85114791 6.96171584 36.13633551 11.33835635 8.94944909 35.08074773 11.01934080 2.84808960 33.85694542 1.27435635 2.65032420 35.76523977 13.94342360 5.33421724 35.76451434 8.86368867 3.06307104 35.89444734 11.02739715 6.63690716 34.48075303 13.49042842 3.66484261 34.68179406 12.89566735 0.97340874 53.84689283 5.00269163 1.03132429 35.49442441 14.55670903 2.12487889 35.26117515 8.83229855 0.92169782 34.09147132 0.52408147 0.58034212 23.78709352 10.49352385 10.07819044 25.39209985 8.83475337 9.50302313 27.93228335 13.33743546 10.94703181 32.19759162 11.01717378 8.17437926 29.93884751 8.46181124 11.36759085 30.49194489 2.54135296 9.93315465 28.64587296 6.95071225 9.64186658 25.52355542 14.27717072 7.77342375 29.65616616 5.36701601 5.44885528 28.53022509 7.59611653 5.57763460 24.79419203 9.78272527 4.63125027 27.49031163 8.25471942 3.76130665 27.54059483 13.15619831 4.14100525 31.99492472 10.78646918 4.28977484 27.81044037 9.68283729 5.65010767 28.14727107 5.90038359 2.34469971 31.40616154 7.60320627 5.63359612 26.24664275 8.68951522 0.17526480 24.97524544 14.48466445 2.93954046 30.97477377 7.45044111 1.21928499 29.27070358 4.47596167 11.24174717 30.90941141 6.31371894 10.53333999 31.85570060 4.11188438 11.05654360 32.95845552 5.80650197 9.78758138 24.29283951 12.86757644 9.47369676 36.60338753 3.56607777 9.36348530 31.17096341 8.18040925 7.85308157 35.18802188 5.83721664 6.38297223 34.41278573 9.98679381 8.14750650 36.57681858 5.41042861 8.36033566 31.83169804 5.51520304 4.80542682 35.00316552 5.17957294 3.86501547 36.14682078 7.13207211 4.76219748 37.87846906 0.83894068 3.36445985 35.00319328 3.80326376 5.59081907 32.90529372 5.68571942 2.85627983 34.03673067 10.66503304 0.87663510 24.24870208 13.19355016 0.90910385 36.01734031 0.88544098 1.71588376 36.65035731 3.17721407 11.40258566 34.77443309 7.12544004 10.72851241 43.69025625 5.99348488 0.43221996 40.34364214 9.84285383 10.04542276 39.11494064 7.13111308 10.94317552 39.52099679 13.91634919 10.60921028 43.49084957 7.03397575 10.01684679 42.33547481 10.92886842 8.98228232 38.83789934 10.64190847 7.40004412 41.15003189 8.86411838 7.83786283 39.57775030 14.16467389 7.04008589 45.27426506 8.42679001 8.78306512 42.88744896 11.60657905 5.53332068 42.91981445 6.43702971 6.08649122 38.92899961 8.27250796 6.14327742 40.81143579 14.62604716 3.38435910 45.61265765 10.06455802 6.94233730 41.96252656 10.88034013 2.81280873 44.06577938 4.50953575 2.28195603 39.24928639 10.85062293 0.84558187 41.32165928 8.51403707 2.57457605 40.68948026 12.85432063 0.98606354 44.05126297 9.30033087 2.98499934 44.01846731 10.60649127 0.87334096 52.17926628 1.80667987 11.38286148 46.17234870 6.01951913 8.87397989 47.75784538 8.05024370 9.43415415 51.71583372 4.57914552 11.13939682 49.88378866 6.19937475 9.34521797 51.20453326 1.40014367 7.96202903 47.14083496 7.43650210 5.07711962 47.99503711 4.52285533 7.95013921 52.10487954 4.82344922 8.37666572 51.20852354 7.65651360 6.97618049 51.11817183 1.61964797 5.24242211 45.75770991 5.38509915 3.80662387 48.74887640 3.94112435 5.18166024 53.43067134 7.22749139 5.26679110 50.25420753 7.97736598 3.48589980 52.47974044 2.56755914 2.65090277 47.02816746 6.81596156 1.98793391 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52.56307756 9.58157690 8.44677231 48.24671210 12.21150075 7.93917142 46.75347746 1.30543499 6.28740864 38.35765766 5.25435791 6.99117067 49.16840744 0.31933023 6.80814601 47.43013234 11.44676998 3.70446041 48.63766131 9.41614348 4.88607703 47.51654542 1.48941776 2.72436927 47.65696832 14.99682931 4.78248243 50.91365088 9.79927474 1.81891163 47.19386340 14.28676026 0.63904665 49.51428873 12.61046026 1.46787486 46.68206955 1.01096372 0.28326785 51.28713029 15.12126163 0.85168973 30.09560156 13.80040187 0.47247372 25.17896850 1.53970491 9.79098802 24.15657572 14.93991775 11.00433527 24.27719602 6.57125004 10.30686718 29.19467246 -0.36443871 10.06206621 27.88619627 3.04878430 9.35362263 23.90960334 2.41441498 7.31085172 27.12351300 0.95599521 7.93579188 24.13236501 5.38561504 7.29335053 31.29437521 0.58998477 8.86559807 28.42456833 3.43503350 5.66900292 28.34003783 14.22139572 6.20416006 23.81825946 0.45463540 5.14899932 25.73900184 6.61265682 3.48485953 31.61542211 2.18521708 6.81977811 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8.97059397 28.05023396 9.29057383 10.07863733 26.19032095 11.56655216 10.63086312 31.20342218 9.61327275 9.85358166 29.40053096 6.69215699 7.48131491 24.20198516 11.56334323 7.26778390 27.14650257 7.99286937 7.85436428 24.88694669 13.52324536 5.38892636 29.70154554 11.11804356 8.55265349 28.28000482 11.77736586 6.64461777 29.78041132 6.83188960 3.64049176 23.04379192 11.02337624 3.19914393 24.69307521 7.50154500 5.76524495 30.02342581 9.28514721 4.35969420 27.90477079 10.82023530 3.42144052 30.75635315 5.16478108 1.70491173 24.82784342 10.51413409 1.13608967 28.46279434 7.18157307 0.45273806 26.71666435 13.13065871 1.50102263 30.93171101 9.76147672 1.94768348 38.04508238 15.15560962 9.04095402 34.39776129 3.66805666 10.58464407 33.11520417 8.04090677 9.02420002 38.37657678 4.64841091 11.04116736 37.06666514 7.28741854 9.60359107 37.47020038 1.84132925 8.22689363 34.39715227 4.40617635 8.17027858 32.78028766 9.49937092 6.36157676 53.53715993 13.54605373 7.96740369 34.85374446 8.16190842 6.77876350 32.98828237 3.58409255 3.87745779 34.17301605 1.72290741 5.19309719 33.33792112 9.31842415 2.68030193 33.71793639 7.07840301 4.70661995 37.23561743 2.73808341 1.88377269 33.40556927 6.44995539 0.73141024 35.70132288 4.93607320 1.54824922 32.65271213 8.78720636 0.13871671 36.94558846 7.16602102 0.86614818 44.74633048 5.01642127 6.55264414 38.11936274 8.04216243 3.81157965 43.46236720 3.20467440 11.27997160 45.91724929 11.89512781 8.48515469 46.03559769 9.55450107 4.45712320 41.01921542 2.70305529 8.27461854 43.59445878 5.49489605 8.38930331 51.85077770 13.78155268 2.96320243 45.80183732 3.92898090 0.66035005 45.04076758 13.25786499 6.92864154 46.69051728 11.92857819 6.02244554 50.01387970 11.17655434 3.62266398 51.19774378 12.51218602 5.43339777 53.62861713 0.18930789 1.77162557 30.65743807 12.85416894 6.53212260 52.97983406 0.16047132 4.22741813 29.45900825 10.97474686 11.31087628 32.01496322 3.93417413 8.72598332 32.01798830 1.34989513 4.23470229 26.86717241 10.71745667 8.40907651 29.79323787 13.60043376 8.49325228 37.20116815 5.96344622 3.19117066 31.86139924 11.58417076 0.41119183 31.21210273 5.24481009 7.05473754 32.93969366 4.04825651 6.25889833 35.25681792 2.98723002 3.13858995 36.90608888 4.84763192 5.13349474 38.95875785 8.14722814 1.71989066 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 251621 k-point 2 : 0.0000 0.0000 0.5000 plane waves: 251626 maximum and minimum number of plane-waves per node : 251626 251621 maximum number of plane-waves: 251626 maximum index in each direction: IXMAX= 125 IYMAX= 25 IZMAX= 18 IXMIN= -125 IYMIN= -25 IZMIN= -19 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 504 to avoid them WARNING: aliasing errors must be expected set NGY to 108 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 3241426. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 60608. kBytes fftplans : 122607. kBytes grid : 315463. kBytes one-center: 1376. kBytes wavefun : 2711372. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX =251 NGY = 51 NGZ = 37 (NGX =756 NGY =160 NGZ =112) gives a total of 473637 points initial charge density was supplied: