Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Tl hcp LennardJones612_UniversalShifted__MO_959249795837_002 [2.8066107804, 4.82729305561] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.0330539 0. 0. ] [-7.01652695 12.15298117 0. ] [ 0. 0. 24.13646528]] Unrelaxed Cell Vector: [14.033053901999999, -7.0165269509999995, 12.152981171808342, 0.0, 0.0, 24.13646527805] Unrelaxed Cell Energy: -1183.08610596 Energy of Unrelaxed Cell With Vacancy: -1183.08610596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:58:14 -1173.621417 0.6517 FIRE: 1 20:58:14 -1173.646108 0.4707 FIRE: 2 20:58:14 -1173.670860 0.1735 FIRE: 3 20:58:14 -1173.677569 0.1699 FIRE: 4 20:58:14 -1173.678885 0.1548 FIRE: 5 20:58:14 -1173.681043 0.1261 FIRE: 6 20:58:14 -1173.683294 0.0864 FIRE: 7 20:58:14 -1173.684936 0.0655 FIRE: 8 20:58:14 -1173.685666 0.0532 FIRE: 9 20:58:14 -1173.685783 0.0865 FIRE: 10 20:58:14 -1173.685856 0.0845 FIRE: 11 20:58:14 -1173.685994 0.0806 FIRE: 12 20:58:14 -1173.686188 0.0749 FIRE: 13 20:58:14 -1173.686421 0.0676 FIRE: 14 20:58:14 -1173.686674 0.0588 FIRE: 15 20:58:14 -1173.686930 0.0488 FIRE: 16 20:58:14 -1173.687173 0.0449 FIRE: 17 20:58:14 -1173.687413 0.0422 FIRE: 18 20:58:14 -1173.687639 0.0391 FIRE: 19 20:58:14 -1173.687845 0.0356 FIRE: 20 20:58:14 -1173.688048 0.0332 FIRE: 21 20:58:14 -1173.688277 0.0329 FIRE: 22 20:58:14 -1173.688565 0.0323 FIRE: 23 20:58:14 -1173.688922 0.0273 FIRE: 24 20:58:14 -1173.689313 0.0208 FIRE: 25 20:58:14 -1173.689656 0.0145 FIRE: 26 20:58:14 -1173.689874 0.0179 FIRE: 27 20:58:14 -1173.689988 0.0238 FIRE: 28 20:58:14 -1173.690072 0.0229 FIRE: 29 20:58:14 -1173.690125 0.0181 FIRE: 30 20:58:14 -1173.690136 0.0166 FIRE: 31 20:58:14 -1173.690155 0.0137 FIRE: 32 20:58:14 -1173.690179 0.0116 FIRE: 33 20:58:14 -1173.690202 0.0105 FIRE: 34 20:58:14 -1173.690221 0.0091 FIRE: 35 20:58:14 -1173.690235 0.0075 FIRE: 36 20:58:14 -1173.690245 0.0073 FIRE: 37 20:58:14 -1173.690255 0.0090 FIRE: 38 20:58:14 -1173.690266 0.0086 FIRE: 39 20:58:14 -1173.690279 0.0063 FIRE: 40 20:58:14 -1173.690290 0.0042 FIRE: 41 20:58:14 -1173.690293 0.0031 FIRE: 42 20:58:14 -1173.690294 0.0029 FIRE: 43 20:58:14 -1173.690294 0.0025 FIRE: 44 20:58:14 -1173.690295 0.0024 FIRE: 45 20:58:14 -1173.690296 0.0023 FIRE: 46 20:58:14 -1173.690297 0.0022 FIRE: 47 20:58:14 -1173.690298 0.0020 FIRE: 48 20:58:14 -1173.690298 0.0018 FIRE: 49 20:58:14 -1173.690299 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.398110 Iterations: 219 Function evaluations: 449 Current VFE: -13.3981104834 Energy of Supercell: -1183.08610596 Unrelaxed Cell Volume: 4116.31581443 Current Relaxed Cell Volume: 3966.07019378 Current Relaxation Volume: 150.24562065 Current Cell: [[ 1.41010936e+01 0.00000000e+00 0.00000000e+00] [-7.05054692e+00 1.22119052e+01 0.00000000e+00] [ 1.08025169e-04 6.94174969e-05 2.30316036e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:58:20 -1191.751872 0.5654 FIRE: 1 20:58:21 -1191.770163 0.4162 FIRE: 2 20:58:21 -1191.790499 0.1947 FIRE: 3 20:58:21 -1191.800051 0.1557 FIRE: 4 20:58:21 -1191.801308 0.2366 FIRE: 5 20:58:21 -1191.802617 0.2137 FIRE: 6 20:58:21 -1191.804820 0.1706 FIRE: 7 20:58:21 -1191.807245 0.1123 FIRE: 8 20:58:21 -1191.809219 0.0702 FIRE: 9 20:58:21 -1191.810336 0.0396 FIRE: 10 20:58:21 -1191.810647 0.0723 FIRE: 11 20:58:21 -1191.810691 0.0704 FIRE: 12 20:58:21 -1191.810774 0.0668 FIRE: 13 20:58:21 -1191.810889 0.0614 FIRE: 14 20:58:21 -1191.811029 0.0546 FIRE: 15 20:58:21 -1191.811181 0.0467 FIRE: 16 20:58:21 -1191.811335 0.0381 FIRE: 17 20:58:21 -1191.811482 0.0294 FIRE: 18 20:58:21 -1191.811629 0.0210 FIRE: 19 20:58:21 -1191.811767 0.0185 FIRE: 20 20:58:21 -1191.811894 0.0200 FIRE: 21 20:58:21 -1191.812015 0.0236 FIRE: 22 20:58:21 -1191.812145 0.0274 FIRE: 23 20:58:21 -1191.812296 0.0270 FIRE: 24 20:58:21 -1191.812469 0.0221 FIRE: 25 20:58:21 -1191.812637 0.0192 FIRE: 26 20:58:21 -1191.812754 0.0127 FIRE: 27 20:58:21 -1191.812782 0.0150 FIRE: 28 20:58:21 -1191.812785 0.0142 FIRE: 29 20:58:21 -1191.812791 0.0127 FIRE: 30 20:58:21 -1191.812798 0.0105 FIRE: 31 20:58:21 -1191.812806 0.0079 FIRE: 32 20:58:21 -1191.812812 0.0050 FIRE: 33 20:58:21 -1191.812816 0.0022 FIRE: 34 20:58:21 -1191.812817 0.0022 FIRE: 35 20:58:21 -1191.812817 0.0043 FIRE: 36 20:58:21 -1191.812817 0.0043 FIRE: 37 20:58:21 -1191.812817 0.0041 FIRE: 38 20:58:21 -1191.812818 0.0039 FIRE: 39 20:58:21 -1191.812818 0.0036 FIRE: 40 20:58:21 -1191.812818 0.0032 FIRE: 41 20:58:21 -1191.812819 0.0028 FIRE: 42 20:58:21 -1191.812819 0.0023 FIRE: 43 20:58:21 -1191.812820 0.0018 FIRE: 44 20:58:21 -1191.812820 0.0012 FIRE: 45 20:58:21 -1191.812821 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.459277 Iterations: 178 Function evaluations: 383 Current VFE: -13.4592774289 Energy of Supercell: -1183.08610596 Unrelaxed Cell Volume: 4116.31581443 Current Relaxed Cell Volume: 3965.69262983 Current Relaxation Volume: 150.6231846 Current Cell: [[ 1.41015101e+01 0.00000000e+00 0.00000000e+00] [-7.05075545e+00 1.22122660e+01 0.00000000e+00] [ 1.08157421e-04 7.10641804e-05 2.30280504e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:58:25 -1191.813039 0.0019 FIRE: 1 20:58:25 -1191.813040 0.0015 FIRE: 2 20:58:25 -1191.813041 0.0010 FIRE: 3 20:58:25 -1191.813042 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.459280 Iterations: 303 Function evaluations: 557 Current VFE: -13.4592801533 Energy of Supercell: -1183.08610596 Unrelaxed Cell Volume: 4116.31581443 Current Relaxed Cell Volume: 3965.69184982 Current Relaxation Volume: 150.623964615 Current Cell: [[ 1.41015124e+01 0.00000000e+00 0.00000000e+00] [-7.05075641e+00 1.22122681e+01 0.00000000e+00] [-1.03751107e-07 7.82350722e-07 2.30280383e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 20:58:33 -1191.813042 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.459280 Iterations: 146 Function evaluations: 327 Step Time Energy fmax FIRE: 0 20:58:37 -1191.813042 0.0006 FIRE: 1 20:58:37 -1191.813042 0.0004 FIRE: 2 20:58:37 -1191.813042 0.0004 FIRE: 3 20:58:37 -1191.813042 0.0004 FIRE: 4 20:58:37 -1191.813043 0.0003 FIRE: 5 20:58:37 -1191.813043 0.0002 FIRE: 6 20:58:37 -1191.813043 0.0002 FIRE: 7 20:58:37 -1191.813043 0.0002 FIRE: 8 20:58:37 -1191.813043 0.0002 FIRE: 9 20:58:37 -1191.813043 0.0001 FIRE: 10 20:58:37 -1191.813043 0.0001 FIRE: 11 20:58:37 -1191.813043 0.0001 FIRE: 12 20:58:37 -1191.813043 0.0001 FIRE: 13 20:58:37 -1191.813043 0.0001 FIRE: 14 20:58:37 -1191.813043 0.0001 FIRE: 15 20:58:37 -1191.813043 0.0000 FIRE: 16 20:58:37 -1191.813043 0.0000 FIRE: 17 20:58:37 -1191.813043 0.0000 FIRE: 18 20:58:37 -1191.813043 0.0000 FIRE: 19 20:58:37 -1191.813043 0.0000 Optimization terminated successfully. Current function value: -13.459281 Iterations: 205 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -13.4592812754 Vacancy Formation Energy (unrelaxed): 4.73234442383 Unrelaxed Cell Volume: 4116.31581443 Relaxed Cell Volume: 3965.69184982 Relaxation Volume: 150.623964615 Relaxed Cell Vector: [14.101512286261297, -7.050755870023129, 12.21226807919517, -1.0447750772105338e-07, 7.774571894727938e-07, 23.028036188833767] Unrelaxed Cell Vector: [14.033053901999999, -7.0165269509999995, 12.152981171808342, 0.0, 0.0, 24.13646527805] Relaxed Cell: [[ 1.41015123e+01 0.00000000e+00 0.00000000e+00] [-7.05075587e+00 1.22122681e+01 0.00000000e+00] [-1.04477508e-07 7.77457189e-07 2.30280362e+01]] Unrelaxed Cell: [[14.0330539 0. 0. ] [-7.01652695 12.15298117 0. ] [ 0. 0. 24.13646528]] Supercell Size: 6 Unrelaxed Cell: [[16.83966468 0. 0. ] [-8.41983234 14.58357741 0. ] [ 0. 0. 28.96375833]] Unrelaxed Cell Vector: [16.8396646824, -8.4198323412, 14.58357740617001, 0.0, 0.0, 28.963758333660003] Unrelaxed Cell Energy: -2044.3727911 Energy of Unrelaxed Cell With Vacancy: -2044.3727911 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:58:43 -2034.908102 0.6517 FIRE: 1 20:58:43 -2034.932806 0.4705 FIRE: 2 20:58:43 -2034.957556 0.1729 FIRE: 3 20:58:43 -2034.964401 0.1658 FIRE: 4 20:58:44 -2034.965807 0.1512 FIRE: 5 20:58:44 -2034.968146 0.1242 FIRE: 6 20:58:44 -2034.970662 0.0874 FIRE: 7 20:58:44 -2034.972631 0.0655 FIRE: 8 20:58:44 -2034.973696 0.0581 FIRE: 9 20:58:44 -2034.974081 0.0942 FIRE: 10 20:58:44 -2034.974154 0.0923 FIRE: 11 20:58:44 -2034.974294 0.0885 FIRE: 12 20:58:44 -2034.974490 0.0829 FIRE: 13 20:58:44 -2034.974727 0.0757 FIRE: 14 20:58:44 -2034.974989 0.0670 FIRE: 15 20:58:44 -2034.975258 0.0572 FIRE: 16 20:58:44 -2034.975519 0.0466 FIRE: 17 20:58:44 -2034.975787 0.0422 FIRE: 18 20:58:44 -2034.976050 0.0392 FIRE: 19 20:58:44 -2034.976306 0.0358 FIRE: 20 20:58:44 -2034.976565 0.0348 FIRE: 21 20:58:44 -2034.976854 0.0329 FIRE: 22 20:58:44 -2034.977197 0.0296 FIRE: 23 20:58:44 -2034.977599 0.0248 FIRE: 24 20:58:44 -2034.978022 0.0205 FIRE: 25 20:58:44 -2034.978389 0.0148 FIRE: 26 20:58:44 -2034.978643 0.0169 FIRE: 27 20:58:44 -2034.978820 0.0231 FIRE: 28 20:58:44 -2034.978979 0.0224 FIRE: 29 20:58:44 -2034.979101 0.0144 FIRE: 30 20:58:44 -2034.979127 0.0164 FIRE: 31 20:58:44 -2034.979145 0.0148 FIRE: 32 20:58:44 -2034.979176 0.0130 FIRE: 33 20:58:44 -2034.979214 0.0125 FIRE: 34 20:58:44 -2034.979250 0.0118 FIRE: 35 20:58:44 -2034.979283 0.0108 FIRE: 36 20:58:44 -2034.979311 0.0095 FIRE: 37 20:58:44 -2034.979338 0.0087 FIRE: 38 20:58:44 -2034.979370 0.0077 FIRE: 39 20:58:44 -2034.979403 0.0060 FIRE: 40 20:58:44 -2034.979428 0.0028 FIRE: 41 20:58:44 -2034.979435 0.0047 FIRE: 42 20:58:44 -2034.979436 0.0045 FIRE: 43 20:58:44 -2034.979437 0.0040 FIRE: 44 20:58:44 -2034.979438 0.0033 FIRE: 45 20:58:44 -2034.979439 0.0024 FIRE: 46 20:58:44 -2034.979441 0.0014 FIRE: 47 20:58:44 -2034.979441 0.0012 FIRE: 48 20:58:44 -2034.979442 0.0011 FIRE: 49 20:58:44 -2034.979443 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.701406 Iterations: 236 Function evaluations: 471 Current VFE: -26.7014059218 Energy of Supercell: -2044.3727911 Unrelaxed Cell Volume: 7112.99372734 Current Relaxed Cell Volume: 6853.51385977 Current Relaxation Volume: 259.479867571 Current Cell: [[ 1.69218336e+01 0.00000000e+00 0.00000000e+00] [-8.46091688e+00 1.46547380e+01 0.00000000e+00] [ 6.31243783e-05 1.14127741e-04 2.76368040e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:58:53 -2066.341853 0.5656 FIRE: 1 20:58:53 -2066.360242 0.4166 FIRE: 2 20:58:53 -2066.380835 0.1952 FIRE: 3 20:58:53 -2066.390765 0.1546 FIRE: 4 20:58:53 -2066.392315 0.2349 FIRE: 5 20:58:53 -2066.393604 0.2121 FIRE: 6 20:58:53 -2066.395772 0.1691 FIRE: 7 20:58:53 -2066.398153 0.1108 FIRE: 8 20:58:53 -2066.400088 0.0703 FIRE: 9 20:58:53 -2066.401184 0.0397 FIRE: 10 20:58:53 -2066.401513 0.0732 FIRE: 11 20:58:53 -2066.401559 0.0713 FIRE: 12 20:58:53 -2066.401648 0.0676 FIRE: 13 20:58:53 -2066.401772 0.0622 FIRE: 14 20:58:53 -2066.401923 0.0553 FIRE: 15 20:58:53 -2066.402090 0.0473 FIRE: 16 20:58:53 -2066.402261 0.0386 FIRE: 17 20:58:53 -2066.402428 0.0299 FIRE: 18 20:58:53 -2066.402600 0.0215 FIRE: 19 20:58:53 -2066.402769 0.0190 FIRE: 20 20:58:53 -2066.402935 0.0202 FIRE: 21 20:58:53 -2066.403104 0.0244 FIRE: 22 20:58:53 -2066.403292 0.0285 FIRE: 23 20:58:53 -2066.403514 0.0284 FIRE: 24 20:58:53 -2066.403772 0.0233 FIRE: 25 20:58:53 -2066.404041 0.0211 FIRE: 26 20:58:53 -2066.404272 0.0156 FIRE: 27 20:58:53 -2066.404419 0.0152 FIRE: 28 20:58:53 -2066.404479 0.0197 FIRE: 29 20:58:53 -2066.404485 0.0186 FIRE: 30 20:58:53 -2066.404496 0.0165 FIRE: 31 20:58:53 -2066.404509 0.0136 FIRE: 32 20:58:53 -2066.404522 0.0099 FIRE: 33 20:58:53 -2066.404533 0.0058 FIRE: 34 20:58:53 -2066.404540 0.0017 FIRE: 35 20:58:53 -2066.404542 0.0027 FIRE: 36 20:58:53 -2066.404542 0.0060 FIRE: 37 20:58:53 -2066.404542 0.0059 FIRE: 38 20:58:53 -2066.404543 0.0056 FIRE: 39 20:58:53 -2066.404543 0.0053 FIRE: 40 20:58:53 -2066.404544 0.0049 FIRE: 41 20:58:53 -2066.404545 0.0044 FIRE: 42 20:58:53 -2066.404547 0.0037 FIRE: 43 20:58:54 -2066.404548 0.0031 FIRE: 44 20:58:54 -2066.404549 0.0023 FIRE: 45 20:58:54 -2066.404550 0.0014 FIRE: 46 20:58:54 -2066.404552 0.0010 FIRE: 47 20:58:54 -2066.404553 0.0010 FIRE: 48 20:58:54 -2066.404554 0.0017 FIRE: 49 20:58:54 -2066.404555 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.764242 Iterations: 181 Function evaluations: 386 Current VFE: -26.7642418215 Energy of Supercell: -2044.3727911 Unrelaxed Cell Volume: 7112.99372734 Current Relaxed Cell Volume: 6853.13818338 Current Relaxation Volume: 259.855543961 Current Cell: [[ 1.69221432e+01 0.00000000e+00 0.00000000e+00] [-8.46107146e+00 1.46550053e+01 0.00000000e+00] [ 6.36242130e-05 1.15650721e-04 2.76342793e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:59:01 -2066.404688 0.0040 FIRE: 1 20:59:01 -2066.404690 0.0023 FIRE: 2 20:59:01 -2066.404692 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.764245 Iterations: 263 Function evaluations: 507 Current VFE: -26.7642454859 Energy of Supercell: -2044.3727911 Unrelaxed Cell Volume: 7112.99372734 Current Relaxed Cell Volume: 6853.136778 Current Relaxation Volume: 259.856949339 Current Cell: [[ 1.69221432e+01 0.00000000e+00 0.00000000e+00] [-8.46107120e+00 1.46550059e+01 0.00000000e+00] [ 1.83455747e-07 1.34439970e-06 2.76342725e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 20:59:11 -2066.404692 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.764245 Iterations: 170 Function evaluations: 355 Step Time Energy fmax FIRE: 0 20:59:17 -2066.404692 0.0007 FIRE: 1 20:59:17 -2066.404693 0.0005 FIRE: 2 20:59:18 -2066.404694 0.0005 FIRE: 3 20:59:18 -2066.404695 0.0006 FIRE: 4 20:59:18 -2066.404696 0.0005 FIRE: 5 20:59:18 -2066.404697 0.0003 FIRE: 6 20:59:18 -2066.404698 0.0005 FIRE: 7 20:59:18 -2066.404698 0.0003 FIRE: 8 20:59:18 -2066.404698 0.0004 FIRE: 9 20:59:18 -2066.404698 0.0003 FIRE: 10 20:59:18 -2066.404698 0.0002 FIRE: 11 20:59:18 -2066.404698 0.0001 FIRE: 12 20:59:18 -2066.404698 0.0001 FIRE: 13 20:59:18 -2066.404698 0.0002 FIRE: 14 20:59:18 -2066.404698 0.0003 FIRE: 15 20:59:18 -2066.404698 0.0002 FIRE: 16 20:59:18 -2066.404698 0.0001 FIRE: 17 20:59:18 -2066.404698 0.0001 FIRE: 18 20:59:18 -2066.404698 0.0002 FIRE: 19 20:59:18 -2066.404698 0.0002 Optimization terminated successfully. Current function value: -26.764252 Iterations: 235 Function evaluations: 500 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -26.7642517598 Vacancy Formation Energy (unrelaxed): 4.73234442383 Unrelaxed Cell Volume: 7112.99372734 Relaxed Cell Volume: 6853.136778 Relaxation Volume: 259.856949339 Relaxed Cell Vector: [16.922143957124355, -8.46107162878161, 14.655006335859573, 1.806002142954899e-07, 1.3871556275600867e-06, 27.634268051154752] Unrelaxed Cell Vector: [16.8396646824, -8.4198323412, 14.58357740617001, 0.0, 0.0, 28.963758333660003] Relaxed Cell: [[ 1.69221440e+01 0.00000000e+00 0.00000000e+00] [-8.46107163e+00 1.46550063e+01 0.00000000e+00] [ 1.80600214e-07 1.38715563e-06 2.76342681e+01]] Unrelaxed Cell: [[16.83966468 0. 0. ] [-8.41983234 14.58357741 0. ] [ 0. 0. 28.96375833]] Supercell Size: 7 Unrelaxed Cell: [[19.64627546 0. 0. ] [-9.82313773 17.01417364 0. ] [ 0. 0. 33.79105139]] Unrelaxed Cell Vector: [19.6462754628, -9.8231377314, 17.014173640531677, 0.0, 0.0, 33.79105138927] Unrelaxed Cell Energy: -3246.38827475 Energy of Unrelaxed Cell With Vacancy: -3246.38827475 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:59:28 -3236.923586 0.6517 FIRE: 1 20:59:28 -3236.948291 0.4705 FIRE: 2 20:59:28 -3236.973047 0.1728 FIRE: 3 20:59:28 -3236.979901 0.1650 FIRE: 4 20:59:28 -3236.981312 0.1508 FIRE: 5 20:59:28 -3236.983669 0.1237 FIRE: 6 20:59:28 -3236.986225 0.0868 FIRE: 7 20:59:28 -3236.988270 0.0655 FIRE: 8 20:59:28 -3236.989461 0.0579 FIRE: 9 20:59:28 -3236.990010 0.0945 FIRE: 10 20:59:28 -3236.990429 0.1143 FIRE: 11 20:59:28 -3236.991173 0.1152 FIRE: 12 20:59:28 -3236.992329 0.0937 FIRE: 13 20:59:28 -3236.993512 0.0496 FIRE: 14 20:59:28 -3236.994082 0.0413 FIRE: 15 20:59:28 -3236.994138 0.0395 FIRE: 16 20:59:28 -3236.994241 0.0359 FIRE: 17 20:59:28 -3236.994374 0.0308 FIRE: 18 20:59:28 -3236.994520 0.0245 FIRE: 19 20:59:28 -3236.994660 0.0176 FIRE: 20 20:59:28 -3236.994783 0.0165 FIRE: 21 20:59:28 -3236.994886 0.0153 FIRE: 22 20:59:28 -3236.994981 0.0170 FIRE: 23 20:59:28 -3236.995078 0.0169 FIRE: 24 20:59:28 -3236.995185 0.0138 FIRE: 25 20:59:28 -3236.995303 0.0133 FIRE: 26 20:59:28 -3236.995422 0.0107 FIRE: 27 20:59:28 -3236.995529 0.0109 FIRE: 28 20:59:28 -3236.995628 0.0172 FIRE: 29 20:59:28 -3236.995734 0.0179 FIRE: 30 20:59:28 -3236.995846 0.0129 FIRE: 31 20:59:28 -3236.995941 0.0188 FIRE: 32 20:59:28 -3236.996019 0.0159 FIRE: 33 20:59:28 -3236.996066 0.0073 FIRE: 34 20:59:28 -3236.996071 0.0062 FIRE: 35 20:59:28 -3236.996080 0.0042 FIRE: 36 20:59:28 -3236.996088 0.0028 FIRE: 37 20:59:28 -3236.996094 0.0024 FIRE: 38 20:59:28 -3236.996098 0.0030 FIRE: 39 20:59:28 -3236.996101 0.0041 FIRE: 40 20:59:28 -3236.996104 0.0040 FIRE: 41 20:59:28 -3236.996107 0.0028 FIRE: 42 20:59:28 -3236.996110 0.0016 FIRE: 43 20:59:28 -3236.996112 0.0020 FIRE: 44 20:59:28 -3236.996112 0.0019 FIRE: 45 20:59:28 -3236.996113 0.0016 FIRE: 46 20:59:28 -3236.996113 0.0013 FIRE: 47 20:59:28 -3236.996114 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.268210 Iterations: 234 Function evaluations: 480 Current VFE: -45.2682095847 Energy of Supercell: -3246.38827475 Unrelaxed Cell Volume: 11295.1705948 Current Relaxed Cell Volume: 10883.2484643 Current Relaxation Volume: 411.922130464 Current Cell: [[ 1.97424687e+01 0.00000000e+00 0.00000000e+00] [-9.87123359e+00 1.70974791e+01 0.00000000e+00] [ 1.15558790e-04 6.17855031e-05 3.22422251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:59:44 -3286.924140 0.5655 FIRE: 1 20:59:44 -3286.942567 0.4168 FIRE: 2 20:59:44 -3286.963272 0.1958 FIRE: 3 20:59:44 -3286.973409 0.1542 FIRE: 4 20:59:44 -3286.975200 0.2339 FIRE: 5 20:59:44 -3286.976487 0.2111 FIRE: 6 20:59:44 -3286.978652 0.1682 FIRE: 7 20:59:44 -3286.981030 0.1101 FIRE: 8 20:59:44 -3286.982961 0.0704 FIRE: 9 20:59:44 -3286.984054 0.0400 FIRE: 10 20:59:45 -3286.984383 0.0736 FIRE: 11 20:59:45 -3286.984430 0.0717 FIRE: 12 20:59:45 -3286.984519 0.0680 FIRE: 13 20:59:45 -3286.984645 0.0626 FIRE: 14 20:59:45 -3286.984798 0.0557 FIRE: 15 20:59:45 -3286.984968 0.0477 FIRE: 16 20:59:45 -3286.985143 0.0390 FIRE: 17 20:59:45 -3286.985315 0.0303 FIRE: 18 20:59:45 -3286.985493 0.0219 FIRE: 19 20:59:45 -3286.985672 0.0191 FIRE: 20 20:59:45 -3286.985850 0.0203 FIRE: 21 20:59:45 -3286.986035 0.0243 FIRE: 22 20:59:45 -3286.986243 0.0285 FIRE: 23 20:59:45 -3286.986492 0.0285 FIRE: 24 20:59:45 -3286.986785 0.0234 FIRE: 25 20:59:45 -3286.987100 0.0213 FIRE: 26 20:59:45 -3286.987392 0.0160 FIRE: 27 20:59:45 -3286.987616 0.0144 FIRE: 28 20:59:45 -3286.987767 0.0195 FIRE: 29 20:59:45 -3286.987855 0.0141 FIRE: 30 20:59:45 -3286.987869 0.0155 FIRE: 31 20:59:45 -3286.987876 0.0146 FIRE: 32 20:59:45 -3286.987889 0.0130 FIRE: 33 20:59:45 -3286.987904 0.0107 FIRE: 34 20:59:45 -3286.987920 0.0080 FIRE: 35 20:59:45 -3286.987932 0.0051 FIRE: 36 20:59:45 -3286.987941 0.0051 FIRE: 37 20:59:45 -3286.987948 0.0056 FIRE: 38 20:59:45 -3286.987955 0.0055 FIRE: 39 20:59:45 -3286.987964 0.0052 FIRE: 40 20:59:45 -3286.987973 0.0049 FIRE: 41 20:59:45 -3286.987981 0.0049 FIRE: 42 20:59:45 -3286.987986 0.0042 FIRE: 43 20:59:45 -3286.987985 0.0026 FIRE: 44 20:59:45 -3286.987985 0.0024 FIRE: 45 20:59:45 -3286.987986 0.0021 FIRE: 46 20:59:45 -3286.987987 0.0016 FIRE: 47 20:59:45 -3286.987988 0.0012 FIRE: 48 20:59:45 -3286.987988 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.332144 Iterations: 197 Function evaluations: 408 Current VFE: -45.3321442119 Energy of Supercell: -3246.38827475 Unrelaxed Cell Volume: 11295.1705948 Current Relaxed Cell Volume: 10882.8717213 Current Relaxation Volume: 412.298873494 Current Cell: [[ 1.97427033e+01 0.00000000e+00 0.00000000e+00] [-9.87135041e+00 1.70976822e+01 0.00000000e+00] [ 1.17646827e-04 6.24258497e-05 3.22403427e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:00:05 -3286.988075 0.0015 FIRE: 1 21:00:05 -3286.988075 0.0012 FIRE: 2 21:00:05 -3286.988076 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.332146 Iterations: 261 Function evaluations: 502 Current VFE: -45.3321458416 Energy of Supercell: -3246.38827475 Unrelaxed Cell Volume: 11295.1705948 Current Relaxed Cell Volume: 10882.8713324 Current Relaxation Volume: 412.299262413 Current Cell: [[ 1.97427036e+01 0.00000000e+00 0.00000000e+00] [-9.87135193e+00 1.70976829e+01 0.00000000e+00] [ 1.84461497e-06 -1.07927975e-06 3.22403399e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 21:00:31 -3286.988076 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.332146 Iterations: 150 Function evaluations: 337 Step Time Energy fmax FIRE: 0 21:00:44 -3286.988076 0.0008 FIRE: 1 21:00:44 -3286.988076 0.0007 FIRE: 2 21:00:44 -3286.988077 0.0006 FIRE: 3 21:00:44 -3286.988078 0.0005 FIRE: 4 21:00:44 -3286.988078 0.0003 FIRE: 5 21:00:44 -3286.988078 0.0001 FIRE: 6 21:00:44 -3286.988078 0.0002 FIRE: 7 21:00:44 -3286.988078 0.0002 FIRE: 8 21:00:44 -3286.988078 0.0002 FIRE: 9 21:00:44 -3286.988078 0.0002 FIRE: 10 21:00:44 -3286.988078 0.0002 FIRE: 11 21:00:44 -3286.988079 0.0002 FIRE: 12 21:00:44 -3286.988079 0.0001 FIRE: 13 21:00:44 -3286.988079 0.0001 FIRE: 14 21:00:44 -3286.988079 0.0001 FIRE: 15 21:00:44 -3286.988079 0.0001 FIRE: 16 21:00:44 -3286.988079 0.0000 FIRE: 17 21:00:44 -3286.988079 0.0001 FIRE: 18 21:00:44 -3286.988079 0.0001 FIRE: 19 21:00:44 -3286.988079 0.0001 Optimization terminated successfully. Current function value: -45.332148 Iterations: 226 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -45.3321482635 Vacancy Formation Energy (unrelaxed): 4.73234442383 Unrelaxed Cell Volume: 11295.1705948 Relaxed Cell Volume: 10882.8713324 Relaxation Volume: 412.299262413 Relaxed Cell Vector: [19.742704757547433, -9.871352369191762, 17.0976836451051, 1.8776709636245187e-06, -1.087812518111487e-06, 32.240337233382526] Unrelaxed Cell Vector: [19.6462754628, -9.8231377314, 17.014173640531677, 0.0, 0.0, 33.79105138927] Relaxed Cell: [[ 1.97427048e+01 0.00000000e+00 0.00000000e+00] [-9.87135237e+00 1.70976836e+01 0.00000000e+00] [ 1.87767096e-06 -1.08781252e-06 3.22403372e+01]] Unrelaxed Cell: [[19.64627546 0. 0. ] [-9.82313773 17.01417364 0. ] [ 0. 0. 33.79105139]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.73234442383, 4.732344423831364, 4.732344423826817] Formation Energy By Size: [-13.45928127542743, -26.764251759832632, -45.3321482634542] Relaxation Volume By Size: [150.62396461520075, 259.85694933906143, 412.2992624128801] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.73234442 4.73234442] Fitting Results: (array([ 4.73234442e+00, -4.05104555e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-13.45928128 -26.76425176] Fitting Results: (array([ -45.04031012, 3947.62860526]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [150.62396462 259.85694934] Fitting Results: (array([ 409.90225803, -32409.78667631]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.73234442 4.73234442] Fitting Results: (array([4.73234442e+00, 2.65257661e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-26.76425176 -45.33214826] Fitting Results: (array([ -76.91219271, 10831.95524536]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [259.85694934 412.29926241] Fitting Results: (array([ 671.57122796, -88930.28418121]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.73234442 4.73234442 4.73234442] Fitting Results: (array([4.73234442e+00, 4.82355351e-10]), array([7.77507338e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-13.45928128 -26.76425176 -45.33214826] Fitting Results: (array([ -59.32839769, 5945.90074243]), array([39.4003136]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [150.62396462 259.85694934 412.29926241] Fitting Results: (array([ 527.20782186, -48815.65194785]), array([2655.75919775]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.73234442 4.73234442 4.73234442] Fitting Results: (array([ 4.73234442e+00, 1.90547566e-08, -7.91744043e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-13.45928128 -26.76425176 -45.33214826] Fitting Results: (array([-1.10326263e+02, 4.77545031e+04, -1.78230652e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [150.62396462 259.85694934 412.29926241] Fitting Results: (array([ 9.45901600e+02, -3.92065345e+05, 1.46327820e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.73234442 4.73234442 4.73234442] Fitting Results: (array([ 4.73234442e+00, 1.01349590e-08, -1.85605103e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-13.45928128 -26.76425176 -45.33214826] Fitting Results: (array([-1.01157548e+02, 2.76750171e+04, -4.17818345e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [150.62396462 259.85694934 412.29926241] Fitting Results: (array([ 8.70626215e+02, -2.27212252e+05, 3.43029928e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.73234442 4.73234442 4.73234442] Fitting Results: (array([ 4.73234442e+00, 7.19097453e-09, -6.01466601e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-13.45928128 -26.76425176 -45.33214826] Fitting Results: (array([-9.51873547e+01, 2.10477708e+04, -1.35397021e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [150.62396462 259.85694934 412.29926241] Fitting Results: (array([ 8.21610775e+02, -1.72802391e+05, 1.11161300e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([4.73234442383324, 4.732344423819082]) list([4.732344423826894]) list([4.732344423804237]) list([4.732344423808312]) list([4.732344423810965])] Formation Energy Fits By Size: [list([-45.04031011753208, -76.91219271055861]) list([-59.32839769244722]) list([-110.32626317098953]) list([-101.15754812207044]) list([-95.18735474784435])] Relaxation Volume Fits By Size: [list([409.9022580256833, 671.571227955753]) list([527.2078218588249]) list([945.9015996566314]) list([870.6262149839386]) list([821.6107749340032])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 4.732344423819082 "source-unit" "eV" "source-std-uncert-value" 2.4218898034178198e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.8066107804 "source-unit" "angstrom" } "host-b" { "source-value" 2.8066107804 "source-unit" "angstrom" } "host-c" { "source-value" 4.82729305561 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Tl" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.732344423831639 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8066107804 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8066107804 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.82729305561 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Tl" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -76.91219271055861 "source-unit" "eV" "source-std-uncert-value" 33.41407046043101 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 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