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: Cs bcc LennardJones612_UniversalShifted__MO_959249795837_002 [5.37135506421] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[26.85677532 0. 0. ] [ 0. 26.85677532 0. ] [ 0. 0. 26.85677532]] Unrelaxed Cell Vector: [26.85677532105, 0.0, 26.85677532105, 0.0, 0.0, 26.85677532105] Unrelaxed Cell Energy: -829.110627392 Energy of Unrelaxed Cell With Vacancy: -829.110627392 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:32:15 -822.477742 0.4771 FIRE: 1 02:32:15 -822.498973 0.4584 FIRE: 2 02:32:15 -822.538337 0.4234 FIRE: 3 02:32:15 -822.590781 0.3767 FIRE: 4 02:32:15 -822.651038 0.3237 FIRE: 5 02:32:15 -822.715107 0.2702 FIRE: 6 02:32:15 -822.780817 0.2210 FIRE: 7 02:32:15 -822.847365 0.1793 FIRE: 8 02:32:15 -822.921491 0.1618 FIRE: 9 02:32:15 -823.002984 0.1409 FIRE: 10 02:32:15 -823.090753 0.1116 FIRE: 11 02:32:15 -823.183121 0.0925 FIRE: 12 02:32:15 -823.277857 0.0805 FIRE: 13 02:32:15 -823.364969 0.0631 FIRE: 14 02:32:15 -823.436927 0.0639 FIRE: 15 02:32:15 -823.491152 0.0657 FIRE: 16 02:32:15 -823.525761 0.0581 FIRE: 17 02:32:15 -823.540640 0.0471 FIRE: 18 02:32:15 -823.542397 0.0442 FIRE: 19 02:32:15 -823.545487 0.0387 FIRE: 20 02:32:15 -823.549243 0.0313 FIRE: 21 02:32:15 -823.553016 0.0222 FIRE: 22 02:32:15 -823.556346 0.0207 FIRE: 23 02:32:15 -823.559037 0.0246 FIRE: 24 02:32:15 -823.561037 0.0244 FIRE: 25 02:32:15 -823.562424 0.0195 FIRE: 26 02:32:15 -823.562981 0.0152 FIRE: 27 02:32:15 -823.563041 0.0147 FIRE: 28 02:32:15 -823.563153 0.0135 FIRE: 29 02:32:15 -823.563307 0.0119 FIRE: 30 02:32:15 -823.563485 0.0113 FIRE: 31 02:32:15 -823.563671 0.0107 FIRE: 32 02:32:15 -823.563850 0.0098 FIRE: 33 02:32:15 -823.564010 0.0086 FIRE: 34 02:32:15 -823.564156 0.0069 FIRE: 35 02:32:15 -823.564273 0.0047 FIRE: 36 02:32:15 -823.564348 0.0043 FIRE: 37 02:32:15 -823.564375 0.0044 FIRE: 38 02:32:15 -823.564377 0.0044 FIRE: 39 02:32:15 -823.564383 0.0042 FIRE: 40 02:32:15 -823.564390 0.0040 FIRE: 41 02:32:15 -823.564400 0.0038 FIRE: 42 02:32:15 -823.564411 0.0035 FIRE: 43 02:32:15 -823.564423 0.0031 FIRE: 44 02:32:15 -823.564435 0.0028 FIRE: 45 02:32:15 -823.564448 0.0023 FIRE: 46 02:32:15 -823.564462 0.0019 FIRE: 47 02:32:15 -823.564475 0.0016 FIRE: 48 02:32:15 -823.564488 0.0013 FIRE: 49 02:32:15 -823.564499 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.571031 Iterations: 485 Function evaluations: 861 Current VFE: -27.5710308363 Energy of Supercell: -829.110627392 Unrelaxed Cell Volume: 19371.4262671 Current Relaxed Cell Volume: 18970.8073706 Current Relaxation Volume: 400.618896504 Current Cell: [[ 2.38976221e+01 0.00000000e+00 0.00000000e+00] [-6.56722089e-03 3.32182439e+01 0.00000000e+00] [ 1.10002964e-03 6.86168929e-04 2.38976092e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:32:28 -853.365216 3.0206 FIRE: 1 02:32:28 -854.299956 2.4531 FIRE: 2 02:32:28 -855.682038 1.6320 FIRE: 3 02:32:28 -856.781607 1.0218 FIRE: 4 02:32:28 -857.596179 0.8964 FIRE: 5 02:32:28 -858.205225 0.7576 FIRE: 6 02:32:28 -858.659847 0.5971 FIRE: 7 02:32:28 -858.990844 0.4464 FIRE: 8 02:32:28 -859.218417 0.4337 FIRE: 9 02:32:28 -859.353594 0.3756 FIRE: 10 02:32:28 -859.402396 0.4567 FIRE: 11 02:32:28 -859.419265 0.4396 FIRE: 12 02:32:28 -859.450853 0.4064 FIRE: 13 02:32:28 -859.493221 0.3591 FIRE: 14 02:32:28 -859.541280 0.3008 FIRE: 15 02:32:28 -859.589624 0.2351 FIRE: 16 02:32:28 -859.633388 0.1887 FIRE: 17 02:32:28 -859.669035 0.1585 FIRE: 18 02:32:28 -859.697038 0.1412 FIRE: 19 02:32:28 -859.714864 0.1347 FIRE: 20 02:32:28 -859.723033 0.1414 FIRE: 21 02:32:28 -859.725079 0.1596 FIRE: 22 02:32:28 -859.726444 0.1572 FIRE: 23 02:32:28 -859.729081 0.1523 FIRE: 24 02:32:28 -859.732817 0.1452 FIRE: 25 02:32:28 -859.737406 0.1360 FIRE: 26 02:32:28 -859.742550 0.1248 FIRE: 27 02:32:28 -859.747929 0.1119 FIRE: 28 02:32:28 -859.753220 0.0976 FIRE: 29 02:32:28 -859.758609 0.0807 FIRE: 30 02:32:28 -859.763632 0.0613 FIRE: 31 02:32:28 -859.767748 0.0503 FIRE: 32 02:32:28 -859.770539 0.0585 FIRE: 33 02:32:28 -859.772010 0.0624 FIRE: 34 02:32:28 -859.772708 0.0606 FIRE: 35 02:32:28 -859.772879 0.0599 FIRE: 36 02:32:28 -859.773213 0.0585 FIRE: 37 02:32:28 -859.773693 0.0565 FIRE: 38 02:32:28 -859.774295 0.0538 FIRE: 39 02:32:28 -859.774992 0.0506 FIRE: 40 02:32:28 -859.775750 0.0469 FIRE: 41 02:32:28 -859.776538 0.0427 FIRE: 42 02:32:28 -859.777402 0.0377 FIRE: 43 02:32:28 -859.778305 0.0319 FIRE: 44 02:32:28 -859.779192 0.0254 FIRE: 45 02:32:28 -859.780004 0.0237 FIRE: 46 02:32:28 -859.780703 0.0258 FIRE: 47 02:32:28 -859.781297 0.0280 FIRE: 48 02:32:28 -859.781856 0.0292 FIRE: 49 02:32:28 -859.782475 0.0283 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -34.431108 Iterations: 347 Function evaluations: 645 Current VFE: -34.4311080583 Energy of Supercell: -829.110627392 Unrelaxed Cell Volume: 19371.4262671 Current Relaxed Cell Volume: 18889.9291901 Current Relaxation Volume: 481.497077067 Current Cell: [[ 2.37288780e+01 0.00000000e+00 0.00000000e+00] [-2.89495836e-04 3.35487192e+01 0.00000000e+00] [ 1.96528045e-03 9.00126281e-04 2.37288769e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:32:38 -860.225293 0.0706 FIRE: 1 02:32:38 -860.225874 0.0676 FIRE: 2 02:32:38 -860.226905 0.0618 FIRE: 3 02:32:38 -860.228170 0.0538 FIRE: 4 02:32:38 -860.229441 0.0442 FIRE: 5 02:32:38 -860.230551 0.0338 FIRE: 6 02:32:38 -860.231443 0.0247 FIRE: 7 02:32:38 -860.232154 0.0247 FIRE: 8 02:32:38 -860.232813 0.0229 FIRE: 9 02:32:38 -860.233439 0.0228 FIRE: 10 02:32:38 -860.233994 0.0274 FIRE: 11 02:32:38 -860.234381 0.0258 FIRE: 12 02:32:38 -860.234484 0.0170 FIRE: 13 02:32:38 -860.234513 0.0166 FIRE: 14 02:32:38 -860.234566 0.0160 FIRE: 15 02:32:38 -860.234636 0.0150 FIRE: 16 02:32:38 -860.234712 0.0136 FIRE: 17 02:32:38 -860.234786 0.0120 FIRE: 18 02:32:38 -860.234851 0.0100 FIRE: 19 02:32:38 -860.234904 0.0077 FIRE: 20 02:32:38 -860.234947 0.0051 FIRE: 21 02:32:38 -860.234979 0.0040 FIRE: 22 02:32:38 -860.234997 0.0041 FIRE: 23 02:32:38 -860.234999 0.0043 FIRE: 24 02:32:38 -860.235000 0.0042 FIRE: 25 02:32:38 -860.235002 0.0040 FIRE: 26 02:32:38 -860.235006 0.0038 FIRE: 27 02:32:38 -860.235010 0.0035 FIRE: 28 02:32:38 -860.235014 0.0031 FIRE: 29 02:32:38 -860.235019 0.0027 FIRE: 30 02:32:38 -860.235024 0.0024 FIRE: 31 02:32:38 -860.235028 0.0019 FIRE: 32 02:32:38 -860.235032 0.0014 FIRE: 33 02:32:38 -860.235034 0.0007 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: -34.440950 Iterations: 569 Function evaluations: 968 Current VFE: -34.4409499787 Energy of Supercell: -829.110627392 Unrelaxed Cell Volume: 19371.4262671 Current Relaxed Cell Volume: 18889.981071 Current Relaxation Volume: 481.445196087 Current Cell: [[ 2.37269077e+01 0.00000000e+00 0.00000000e+00] [-2.31714021e-06 3.35543820e+01 0.00000000e+00] [ 2.41979159e-05 3.63910406e-06 2.37269075e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:32:53 -860.235135 0.0015 FIRE: 1 02:32:53 -860.235135 0.0014 FIRE: 2 02:32:53 -860.235136 0.0013 FIRE: 3 02:32:53 -860.235137 0.0011 FIRE: 4 02:32:53 -860.235138 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -34.440953 Iterations: 142 Function evaluations: 322 Current VFE: -34.4409530097 Energy of Supercell: -829.110627392 Unrelaxed Cell Volume: 19371.4262671 Current Relaxed Cell Volume: 18889.9825586 Current Relaxation Volume: 481.443708575 Current Cell: [[ 2.37268979e+01 0.00000000e+00 0.00000000e+00] [-2.41013204e-06 3.35544124e+01 0.00000000e+00] [ 2.35034199e-05 3.67002491e-06 2.37268977e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 02:32:58 -860.235138 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -34.440953 Iterations: 152 Function evaluations: 337 Step Time Energy fmax FIRE: 0 02:33:03 -860.235138 0.0009 FIRE: 1 02:33:03 -860.235138 0.0009 FIRE: 2 02:33:03 -860.235138 0.0008 FIRE: 3 02:33:03 -860.235139 0.0007 FIRE: 4 02:33:03 -860.235139 0.0006 FIRE: 5 02:33:03 -860.235140 0.0005 FIRE: 6 02:33:03 -860.235140 0.0003 FIRE: 7 02:33:03 -860.235140 0.0002 FIRE: 8 02:33:03 -860.235140 0.0002 FIRE: 9 02:33:03 -860.235141 0.0003 FIRE: 10 02:33:03 -860.235141 0.0004 FIRE: 11 02:33:03 -860.235141 0.0004 FIRE: 12 02:33:03 -860.235141 0.0004 FIRE: 13 02:33:03 -860.235141 0.0003 FIRE: 14 02:33:03 -860.235141 0.0003 FIRE: 15 02:33:03 -860.235141 0.0003 FIRE: 16 02:33:03 -860.235141 0.0003 FIRE: 17 02:33:03 -860.235141 0.0002 FIRE: 18 02:33:03 -860.235141 0.0002 FIRE: 19 02:33:03 -860.235141 0.0001 Optimization terminated successfully. Current function value: -34.440956 Iterations: 196 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -34.4409561871 Vacancy Formation Energy (unrelaxed): 3.31644250957 Unrelaxed Cell Volume: 19371.4262671 Relaxed Cell Volume: 18889.9825586 Relaxation Volume: 481.443708575 Relaxed Cell Vector: [23.726877178509348, -2.5174878091233663e-06, 33.55447128889887, 2.2603649350095674e-05, 3.7404135411074657e-06, 23.726877423824376] Unrelaxed Cell Vector: [26.85677532105, 0.0, 26.85677532105, 0.0, 0.0, 26.85677532105] Relaxed Cell: [[ 2.37268772e+01 0.00000000e+00 0.00000000e+00] [-2.51748781e-06 3.35544713e+01 0.00000000e+00] [ 2.26036494e-05 3.74041354e-06 2.37268774e+01]] Unrelaxed Cell: [[26.85677532 0. 0. ] [ 0. 26.85677532 0. ] [ 0. 0. 26.85677532]] Supercell Size: 6 Unrelaxed Cell: [[32.22813039 0. 0. ] [ 0. 32.22813039 0. ] [ 0. 0. 32.22813039]] Unrelaxed Cell Vector: [32.22813038526, 0.0, 32.22813038526, 0.0, 0.0, 32.22813038526] Unrelaxed Cell Energy: -1432.70316413 Energy of Unrelaxed Cell With Vacancy: -1432.70316413 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:33:10 -1426.070279 0.4771 FIRE: 1 02:33:10 -1426.091510 0.4584 FIRE: 2 02:33:10 -1426.130874 0.4234 FIRE: 3 02:33:10 -1426.183320 0.3767 FIRE: 4 02:33:10 -1426.243577 0.3237 FIRE: 5 02:33:10 -1426.307646 0.2702 FIRE: 6 02:33:10 -1426.373353 0.2210 FIRE: 7 02:33:10 -1426.439896 0.1793 FIRE: 8 02:33:10 -1426.514012 0.1619 FIRE: 9 02:33:10 -1426.595489 0.1410 FIRE: 10 02:33:10 -1426.683244 0.1117 FIRE: 11 02:33:10 -1426.775666 0.0930 FIRE: 12 02:33:10 -1426.871003 0.0813 FIRE: 13 02:33:10 -1426.961295 0.0658 FIRE: 14 02:33:10 -1427.043642 0.0694 FIRE: 15 02:33:10 -1427.121771 0.0663 FIRE: 16 02:33:10 -1427.197275 0.0621 FIRE: 17 02:33:10 -1427.268210 0.0688 FIRE: 18 02:33:10 -1427.330055 0.0701 FIRE: 19 02:33:10 -1427.378435 0.0602 FIRE: 20 02:33:10 -1427.411415 0.0393 FIRE: 21 02:33:10 -1427.430460 0.0482 FIRE: 22 02:33:10 -1427.439804 0.0521 FIRE: 23 02:33:10 -1427.444069 0.0434 FIRE: 24 02:33:10 -1427.450657 0.0290 FIRE: 25 02:33:10 -1427.457179 0.0174 FIRE: 26 02:33:10 -1427.462140 0.0133 FIRE: 27 02:33:10 -1427.465120 0.0230 FIRE: 28 02:33:10 -1427.466556 0.0284 FIRE: 29 02:33:10 -1427.467409 0.0247 FIRE: 30 02:33:10 -1427.467652 0.0237 FIRE: 31 02:33:10 -1427.468102 0.0217 FIRE: 32 02:33:10 -1427.468698 0.0188 FIRE: 33 02:33:10 -1427.469360 0.0154 FIRE: 34 02:33:10 -1427.470013 0.0116 FIRE: 35 02:33:10 -1427.470592 0.0095 FIRE: 36 02:33:10 -1427.471047 0.0072 FIRE: 37 02:33:10 -1427.471370 0.0040 FIRE: 38 02:33:10 -1427.471492 0.0045 FIRE: 39 02:33:10 -1427.471496 0.0045 FIRE: 40 02:33:10 -1427.471504 0.0044 FIRE: 41 02:33:10 -1427.471516 0.0043 FIRE: 42 02:33:10 -1427.471531 0.0042 FIRE: 43 02:33:10 -1427.471548 0.0041 FIRE: 44 02:33:10 -1427.471568 0.0039 FIRE: 45 02:33:10 -1427.471590 0.0037 FIRE: 46 02:33:10 -1427.471615 0.0034 FIRE: 47 02:33:10 -1427.471644 0.0031 FIRE: 48 02:33:10 -1427.471676 0.0027 FIRE: 49 02:33:10 -1427.471711 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -48.515693 Iterations: 567 Function evaluations: 1005 Current VFE: -48.5156934524 Energy of Supercell: -1432.70316413 Unrelaxed Cell Volume: 33473.8245896 Current Relaxed Cell Volume: 32814.2262619 Current Relaxation Volume: 659.598327696 Current Cell: [[ 2.87009298e+01 0.00000000e+00 0.00000000e+00] [-4.94530737e-03 2.87009316e+01 0.00000000e+00] [ 3.78843407e-03 6.06535871e-03 3.98354941e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:33:33 -1477.902415 3.8605 FIRE: 1 02:33:33 -1479.670248 2.9646 FIRE: 2 02:33:33 -1481.741361 1.9995 FIRE: 3 02:33:33 -1483.399858 1.3327 FIRE: 4 02:33:33 -1484.761659 1.0747 FIRE: 5 02:33:33 -1485.902179 1.0007 FIRE: 6 02:33:33 -1486.867877 0.9220 FIRE: 7 02:33:33 -1487.685303 0.8221 FIRE: 8 02:33:33 -1488.370480 0.7000 FIRE: 9 02:33:33 -1488.931688 0.5564 FIRE: 10 02:33:33 -1489.373990 0.3962 FIRE: 11 02:33:33 -1489.702257 0.3515 FIRE: 12 02:33:33 -1489.923942 0.4117 FIRE: 13 02:33:33 -1490.050500 0.4577 FIRE: 14 02:33:33 -1490.097620 0.4338 FIRE: 15 02:33:33 -1490.136418 0.4007 FIRE: 16 02:33:33 -1490.203708 0.3380 FIRE: 17 02:33:33 -1490.282515 0.2527 FIRE: 18 02:33:33 -1490.355068 0.1672 FIRE: 19 02:33:33 -1490.408779 0.1563 FIRE: 20 02:33:33 -1490.440187 0.1655 FIRE: 21 02:33:33 -1490.454358 0.1484 FIRE: 22 02:33:33 -1490.459613 0.1335 FIRE: 23 02:33:33 -1490.461543 0.1306 FIRE: 24 02:33:33 -1490.465254 0.1250 FIRE: 25 02:33:33 -1490.470458 0.1169 FIRE: 26 02:33:33 -1490.476765 0.1063 FIRE: 27 02:33:33 -1490.483721 0.0938 FIRE: 28 02:33:33 -1490.490861 0.0798 FIRE: 29 02:33:33 -1490.497757 0.0653 FIRE: 30 02:33:33 -1490.504685 0.0582 FIRE: 31 02:33:33 -1490.511160 0.0574 FIRE: 32 02:33:33 -1490.516771 0.0632 FIRE: 33 02:33:33 -1490.521385 0.0635 FIRE: 34 02:33:33 -1490.525255 0.0600 FIRE: 35 02:33:33 -1490.528915 0.0600 FIRE: 36 02:33:33 -1490.532928 0.0543 FIRE: 37 02:33:33 -1490.537640 0.0476 FIRE: 38 02:33:34 -1490.542934 0.0430 FIRE: 39 02:33:34 -1490.547877 0.0420 FIRE: 40 02:33:34 -1490.550429 0.0241 FIRE: 41 02:33:34 -1490.550537 0.0227 FIRE: 42 02:33:34 -1490.550732 0.0200 FIRE: 43 02:33:34 -1490.550977 0.0163 FIRE: 44 02:33:34 -1490.551229 0.0118 FIRE: 45 02:33:34 -1490.551448 0.0080 FIRE: 46 02:33:34 -1490.551615 0.0071 FIRE: 47 02:33:34 -1490.551731 0.0069 FIRE: 48 02:33:34 -1490.551829 0.0086 FIRE: 49 02:33:34 -1490.551937 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -62.110496104 Energy of Supercell: -1432.70316413 Unrelaxed Cell Volume: 33473.8245896 Current Relaxed Cell Volume: 32644.0372185 Current Relaxation Volume: 829.787371061 Current Cell: [[ 2.84738425e+01 0.00000000e+00 0.00000000e+00] [-6.80686325e-05 2.84737804e+01 0.00000000e+00] [ 7.83394948e-05 1.12020620e-04 4.02636047e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:34:10 -1491.497218 0.0784 FIRE: 1 02:34:10 -1491.497631 0.0742 FIRE: 2 02:34:10 -1491.498353 0.0660 FIRE: 3 02:34:10 -1491.499212 0.0547 FIRE: 4 02:34:10 -1491.500037 0.0413 FIRE: 5 02:34:10 -1491.500719 0.0271 FIRE: 6 02:34:10 -1491.501238 0.0218 FIRE: 7 02:34:10 -1491.501634 0.0232 FIRE: 8 02:34:10 -1491.501972 0.0208 FIRE: 9 02:34:10 -1491.502229 0.0227 FIRE: 10 02:34:10 -1491.502378 0.0286 FIRE: 11 02:34:10 -1491.502458 0.0278 FIRE: 12 02:34:10 -1491.502492 0.0267 FIRE: 13 02:34:10 -1491.502557 0.0246 FIRE: 14 02:34:10 -1491.502643 0.0216 FIRE: 15 02:34:10 -1491.502738 0.0178 FIRE: 16 02:34:10 -1491.502833 0.0137 FIRE: 17 02:34:10 -1491.502919 0.0100 FIRE: 18 02:34:10 -1491.502992 0.0083 FIRE: 19 02:34:10 -1491.503058 0.0060 FIRE: 20 02:34:10 -1491.503113 0.0050 FIRE: 21 02:34:10 -1491.503155 0.0037 FIRE: 22 02:34:10 -1491.503178 0.0046 FIRE: 23 02:34:11 -1491.503180 0.0081 FIRE: 24 02:34:11 -1491.503183 0.0080 FIRE: 25 02:34:11 -1491.503188 0.0077 FIRE: 26 02:34:11 -1491.503195 0.0073 FIRE: 27 02:34:11 -1491.503204 0.0068 FIRE: 28 02:34:11 -1491.503213 0.0062 FIRE: 29 02:34:11 -1491.503224 0.0055 FIRE: 30 02:34:11 -1491.503234 0.0047 FIRE: 31 02:34:11 -1491.503245 0.0038 FIRE: 32 02:34:11 -1491.503255 0.0028 FIRE: 33 02:34:11 -1491.503265 0.0017 FIRE: 34 02:34:11 -1491.503272 0.0016 FIRE: 35 02:34:11 -1491.503278 0.0021 FIRE: 36 02:34:11 -1491.503283 0.0033 FIRE: 37 02:34:11 -1491.503286 0.0042 FIRE: 38 02:34:11 -1491.503292 0.0044 FIRE: 39 02:34:11 -1491.503299 0.0037 FIRE: 40 02:34:11 -1491.503306 0.0023 FIRE: 41 02:34:11 -1491.503312 0.0011 FIRE: 42 02:34:11 -1491.503312 0.0014 FIRE: 43 02:34:11 -1491.503313 0.0013 FIRE: 44 02:34:11 -1491.503313 0.0011 FIRE: 45 02:34:11 -1491.503314 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -62.116621 Iterations: 166 Function evaluations: 374 Current VFE: -62.1166208405 Energy of Supercell: -1432.70316413 Unrelaxed Cell Volume: 33473.8245896 Current Relaxed Cell Volume: 32643.9450183 Current Relaxation Volume: 829.879571319 Current Cell: [[ 2.84727633e+01 0.00000000e+00 0.00000000e+00] [-6.98814535e-05 2.84727633e+01 0.00000000e+00] [ 7.86853876e-05 1.10914387e-04 4.02664555e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:34:24 -1491.503342 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -62.116621 Iterations: 260 Function evaluations: 486 Step Time Energy fmax FIRE: 0 02:34:41 -1491.503343 0.0009 FIRE: 1 02:34:41 -1491.503343 0.0008 FIRE: 2 02:34:41 -1491.503343 0.0007 FIRE: 3 02:34:41 -1491.503343 0.0006 FIRE: 4 02:34:41 -1491.503344 0.0004 FIRE: 5 02:34:41 -1491.503344 0.0002 FIRE: 6 02:34:41 -1491.503344 0.0002 FIRE: 7 02:34:41 -1491.503344 0.0003 FIRE: 8 02:34:41 -1491.503344 0.0003 FIRE: 9 02:34:42 -1491.503344 0.0003 FIRE: 10 02:34:42 -1491.503344 0.0003 FIRE: 11 02:34:42 -1491.503344 0.0003 FIRE: 12 02:34:42 -1491.503344 0.0003 FIRE: 13 02:34:42 -1491.503344 0.0003 FIRE: 14 02:34:42 -1491.503344 0.0002 FIRE: 15 02:34:42 -1491.503344 0.0002 FIRE: 16 02:34:42 -1491.503344 0.0002 FIRE: 17 02:34:42 -1491.503344 0.0001 FIRE: 18 02:34:42 -1491.503344 0.0001 FIRE: 19 02:34:42 -1491.503344 0.0001 Optimization terminated successfully. Current function value: -62.116623 Iterations: 297 Function evaluations: 600 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -62.1166228424 Vacancy Formation Energy (unrelaxed): 3.31644250957 Unrelaxed Cell Volume: 33473.8245896 Relaxed Cell Volume: 32643.9450183 Relaxation Volume: 829.879571319 Relaxed Cell Vector: [28.47276455765597, -4.7803053978051e-08, 28.472764937556192, -6.096490125538071e-07, -1.1618743275138413e-06, 40.26645323423256] Unrelaxed Cell Vector: [32.22813038526, 0.0, 32.22813038526, 0.0, 0.0, 32.22813038526] Relaxed Cell: [[ 2.84727646e+01 0.00000000e+00 0.00000000e+00] [-4.78030540e-08 2.84727649e+01 0.00000000e+00] [-6.09649013e-07 -1.16187433e-06 4.02664532e+01]] Unrelaxed Cell: [[32.22813039 0. 0. ] [ 0. 32.22813039 0. ] [ 0. 0. 32.22813039]] Supercell Size: 7 Unrelaxed Cell: [[37.59948545 0. 0. ] [ 0. 37.59948545 0. ] [ 0. 0. 37.59948545]] Unrelaxed Cell Vector: [37.59948544947, 0.0, 37.59948544947, 0.0, 0.0, 37.59948544947] Unrelaxed Cell Energy: -2275.07956156 Energy of Unrelaxed Cell With Vacancy: -2275.07956156 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:35:06 -2268.446677 0.4771 FIRE: 1 02:35:06 -2268.467907 0.4584 FIRE: 2 02:35:06 -2268.507272 0.4234 FIRE: 3 02:35:06 -2268.559717 0.3767 FIRE: 4 02:35:06 -2268.619974 0.3237 FIRE: 5 02:35:06 -2268.684043 0.2702 FIRE: 6 02:35:06 -2268.749750 0.2210 FIRE: 7 02:35:06 -2268.816292 0.1793 FIRE: 8 02:35:06 -2268.890406 0.1619 FIRE: 9 02:35:06 -2268.971880 0.1410 FIRE: 10 02:35:06 -2269.059627 0.1117 FIRE: 11 02:35:06 -2269.152035 0.0930 FIRE: 12 02:35:06 -2269.247356 0.0814 FIRE: 13 02:35:06 -2269.337694 0.0659 FIRE: 14 02:35:06 -2269.420522 0.0695 FIRE: 15 02:35:06 -2269.501039 0.0664 FIRE: 16 02:35:06 -2269.584301 0.0627 FIRE: 17 02:35:06 -2269.673126 0.0693 FIRE: 18 02:35:06 -2269.765971 0.0732 FIRE: 19 02:35:06 -2269.857457 0.0704 FIRE: 20 02:35:06 -2269.942298 0.0683 FIRE: 21 02:35:06 -2270.018503 0.0673 FIRE: 22 02:35:06 -2270.087589 0.0594 FIRE: 23 02:35:06 -2270.152254 0.0471 FIRE: 24 02:35:06 -2270.214779 0.0397 FIRE: 25 02:35:06 -2270.276005 0.0410 FIRE: 26 02:35:06 -2270.334447 0.0331 FIRE: 27 02:35:06 -2270.387049 0.0255 FIRE: 28 02:35:06 -2270.431104 0.0222 FIRE: 29 02:35:06 -2270.465352 0.0163 FIRE: 30 02:35:06 -2270.489666 0.0155 FIRE: 31 02:35:06 -2270.503517 0.0146 FIRE: 32 02:35:06 -2270.506012 0.0116 FIRE: 33 02:35:07 -2270.510020 0.0096 FIRE: 34 02:35:07 -2270.513834 0.0159 FIRE: 35 02:35:07 -2270.515247 0.0374 FIRE: 36 02:35:07 -2270.518258 0.0093 FIRE: 37 02:35:07 -2270.517198 0.0381 FIRE: 38 02:35:07 -2270.518218 0.0275 FIRE: 39 02:35:07 -2270.519312 0.0093 FIRE: 40 02:35:07 -2270.519557 0.0110 FIRE: 41 02:35:07 -2270.519589 0.0103 FIRE: 42 02:35:07 -2270.519649 0.0088 FIRE: 43 02:35:07 -2270.519728 0.0068 FIRE: 44 02:35:07 -2270.519817 0.0065 FIRE: 45 02:35:07 -2270.519909 0.0064 FIRE: 46 02:35:07 -2270.520000 0.0063 FIRE: 47 02:35:07 -2270.520092 0.0062 FIRE: 48 02:35:07 -2270.520201 0.0060 FIRE: 49 02:35:07 -2270.520340 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.587455 Iterations: 256 Function evaluations: 515 Current VFE: -66.5874545306 Energy of Supercell: -2275.07956156 Unrelaxed Cell Volume: 53155.193677 Current Relaxed Cell Volume: 52291.4899306 Current Relaxation Volume: 863.703746398 Current Cell: [[ 3.36497400e+01 0.00000000e+00 0.00000000e+00] [ 1.40774934e-03 4.61814536e+01 0.00000000e+00] [ 1.35800482e-03 -1.82737879e-04 3.36497393e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:35:38 -2338.350574 4.7165 FIRE: 1 02:35:38 -2342.078626 3.4091 FIRE: 2 02:35:38 -2345.274760 2.4602 FIRE: 3 02:35:38 -2348.071820 1.7763 FIRE: 4 02:35:38 -2350.558785 1.4587 FIRE: 5 02:35:38 -2352.794657 1.4152 FIRE: 6 02:35:38 -2354.818208 1.3607 FIRE: 7 02:35:38 -2356.655025 1.2945 FIRE: 8 02:35:38 -2358.323343 1.2165 FIRE: 9 02:35:38 -2359.835054 1.1264 FIRE: 10 02:35:38 -2361.198331 1.0256 FIRE: 11 02:35:38 -2362.419563 0.9158 FIRE: 12 02:35:38 -2363.504521 0.7991 FIRE: 13 02:35:38 -2364.458836 0.6774 FIRE: 14 02:35:38 -2365.288587 0.5535 FIRE: 15 02:35:38 -2366.000073 0.4295 FIRE: 16 02:35:38 -2366.599855 0.3571 FIRE: 17 02:35:38 -2367.094889 0.3074 FIRE: 18 02:35:38 -2367.492273 0.3250 FIRE: 19 02:35:38 -2367.799355 0.3119 FIRE: 20 02:35:38 -2368.023974 0.2698 FIRE: 21 02:35:38 -2368.173759 0.2189 FIRE: 22 02:35:38 -2368.255639 0.2858 FIRE: 23 02:35:38 -2368.275551 0.3279 FIRE: 24 02:35:38 -2368.415956 0.2495 FIRE: 25 02:35:38 -2368.560587 0.1220 FIRE: 26 02:35:38 -2368.615642 0.1003 FIRE: 27 02:35:38 -2368.623365 0.0896 FIRE: 28 02:35:38 -2368.636014 0.0698 FIRE: 29 02:35:38 -2368.649419 0.0533 FIRE: 30 02:35:38 -2368.660216 0.0520 FIRE: 31 02:35:38 -2368.667659 0.0679 FIRE: 32 02:35:38 -2368.673536 0.0769 FIRE: 33 02:35:38 -2368.679976 0.0770 FIRE: 34 02:35:38 -2368.688616 0.0664 FIRE: 35 02:35:38 -2368.698614 0.0442 FIRE: 36 02:35:38 -2368.707650 0.0303 FIRE: 37 02:35:39 -2368.713817 0.0295 FIRE: 38 02:35:39 -2368.716782 0.0316 FIRE: 39 02:35:39 -2368.717275 0.0289 FIRE: 40 02:35:39 -2368.718123 0.0238 FIRE: 41 02:35:39 -2368.719091 0.0166 FIRE: 42 02:35:39 -2368.719926 0.0112 FIRE: 43 02:35:39 -2368.720449 0.0089 FIRE: 44 02:35:39 -2368.720632 0.0088 FIRE: 45 02:35:39 -2368.720646 0.0087 FIRE: 46 02:35:39 -2368.720674 0.0086 FIRE: 47 02:35:39 -2368.720714 0.0083 FIRE: 48 02:35:39 -2368.720764 0.0080 FIRE: 49 02:35:39 -2368.720822 0.0076 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.723436 Iterations: 193 Function evaluations: 414 Current VFE: -100.723436343 Energy of Supercell: -2275.07956156 Unrelaxed Cell Volume: 53155.193677 Current Relaxed Cell Volume: 51839.2531929 Current Relaxation Volume: 1315.9404841 Current Cell: [[ 3.32200343e+01 0.00000000e+00 0.00000000e+00] [ 1.34792187e-03 4.69741141e+01 0.00000000e+00] [ 1.38895535e-03 -1.89918860e-04 3.32200331e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:36:02 -2372.486555 0.1174 FIRE: 1 02:36:02 -2372.487454 0.1110 FIRE: 2 02:36:02 -2372.489047 0.0989 FIRE: 3 02:36:02 -2372.491008 0.0821 FIRE: 4 02:36:02 -2372.493002 0.0625 FIRE: 5 02:36:02 -2372.494798 0.0420 FIRE: 6 02:36:02 -2372.496317 0.0328 FIRE: 7 02:36:02 -2372.497580 0.0330 FIRE: 8 02:36:02 -2372.498715 0.0291 FIRE: 9 02:36:02 -2372.499650 0.0331 FIRE: 10 02:36:02 -2372.500348 0.0426 FIRE: 11 02:36:02 -2372.500916 0.0421 FIRE: 12 02:36:02 -2372.501484 0.0288 FIRE: 13 02:36:02 -2372.501976 0.0160 FIRE: 14 02:36:02 -2372.502227 0.0169 FIRE: 15 02:36:02 -2372.502313 0.0152 FIRE: 16 02:36:02 -2372.502467 0.0143 FIRE: 17 02:36:02 -2372.502658 0.0131 FIRE: 18 02:36:02 -2372.502853 0.0117 FIRE: 19 02:36:02 -2372.503031 0.0103 FIRE: 20 02:36:02 -2372.503185 0.0091 FIRE: 21 02:36:02 -2372.503314 0.0081 FIRE: 22 02:36:02 -2372.503428 0.0071 FIRE: 23 02:36:03 -2372.503508 0.0059 FIRE: 24 02:36:03 -2372.503540 0.0044 FIRE: 25 02:36:03 -2372.503544 0.0042 FIRE: 26 02:36:03 -2372.503550 0.0038 FIRE: 27 02:36:03 -2372.503559 0.0032 FIRE: 28 02:36:03 -2372.503570 0.0028 FIRE: 29 02:36:03 -2372.503581 0.0024 FIRE: 30 02:36:03 -2372.503591 0.0020 FIRE: 31 02:36:03 -2372.503600 0.0015 FIRE: 32 02:36:03 -2372.503608 0.0012 FIRE: 33 02:36:03 -2372.503614 0.0014 FIRE: 34 02:36:03 -2372.503620 0.0018 FIRE: 35 02:36:03 -2372.503624 0.0018 FIRE: 36 02:36:03 -2372.503627 0.0014 FIRE: 37 02:36:03 -2372.503630 0.0019 FIRE: 38 02:36:03 -2372.503634 0.0020 FIRE: 39 02:36:03 -2372.503639 0.0015 FIRE: 40 02:36:03 -2372.503644 0.0010 FIRE: 41 02:36:03 -2372.503646 0.0018 FIRE: 42 02:36:03 -2372.503647 0.0017 FIRE: 43 02:36:03 -2372.503648 0.0015 FIRE: 44 02:36:03 -2372.503649 0.0013 FIRE: 45 02:36:03 -2372.503650 0.0010 FIRE: 46 02:36:03 -2372.503651 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.740608 Iterations: 596 Function evaluations: 1023 Current VFE: -100.740607831 Energy of Supercell: -2275.07956156 Unrelaxed Cell Volume: 53155.193677 Current Relaxed Cell Volume: 51839.046734 Current Relaxation Volume: 1316.14694299 Current Cell: [[ 3.32185643e+01 0.00000000e+00 0.00000000e+00] [ 1.47185504e-06 4.69780834e+01 0.00000000e+00] [ 6.01467722e-06 -9.06636756e-07 3.32185639e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 02:37:06 -2372.503727 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.740608 Iterations: 100 Function evaluations: 266 Step Time Energy fmax FIRE: 0 02:37:23 -2372.503727 0.0007 FIRE: 1 02:37:23 -2372.503727 0.0007 FIRE: 2 02:37:23 -2372.503727 0.0006 FIRE: 3 02:37:23 -2372.503728 0.0006 FIRE: 4 02:37:23 -2372.503728 0.0005 FIRE: 5 02:37:23 -2372.503729 0.0005 FIRE: 6 02:37:23 -2372.503729 0.0004 FIRE: 7 02:37:23 -2372.503729 0.0003 FIRE: 8 02:37:23 -2372.503730 0.0002 FIRE: 9 02:37:23 -2372.503730 0.0002 FIRE: 10 02:37:23 -2372.503730 0.0003 FIRE: 11 02:37:23 -2372.503730 0.0003 FIRE: 12 02:37:23 -2372.503730 0.0002 FIRE: 13 02:37:23 -2372.503731 0.0002 FIRE: 14 02:37:23 -2372.503731 0.0001 FIRE: 15 02:37:24 -2372.503731 0.0001 FIRE: 16 02:37:24 -2372.503731 0.0001 FIRE: 17 02:37:24 -2372.503731 0.0001 FIRE: 18 02:37:24 -2372.503731 0.0001 FIRE: 19 02:37:24 -2372.503731 0.0001 Optimization terminated successfully. Current function value: -100.740612 Iterations: 196 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -100.740611816 Vacancy Formation Energy (unrelaxed): 3.31644250957 Unrelaxed Cell Volume: 53155.193677 Relaxed Cell Volume: 51839.046734 Relaxation Volume: 1316.14694299 Relaxed Cell Vector: [33.21855941306872, 1.516736549612136e-06, 46.97810093020114, 5.958255935256012e-06, -9.041357716872274e-07, 33.21855838040915] Unrelaxed Cell Vector: [37.59948544947, 0.0, 37.59948544947, 0.0, 0.0, 37.59948544947] Relaxed Cell: [[ 3.32185594e+01 0.00000000e+00 0.00000000e+00] [ 1.51673655e-06 4.69781009e+01 0.00000000e+00] [ 5.95825594e-06 -9.04135772e-07 3.32185584e+01]] Unrelaxed Cell: [[37.59948545 0. 0. ] [ 0. 37.59948545 0. ] [ 0. 0. 37.59948545]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.316442509568219, 3.3164425095676506, 3.3164425095742445] Formation Energy By Size: [-34.440956187074335, -62.1166228424338, -100.74061181630532] Relaxation Volume By Size: [481.4437085747086, 829.8795713188811, 1316.1469429947101] [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: [3.31644251 3.31644251] Fitting Results: (array([3.31644251e+00, 1.68638283e-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: [-34.44095619 -62.11662284] Fitting Results: (array([-100.13264847, 8211.46153511]), 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: [481.44370857 829.87957132] Fitting Results: (array([ 1308.5002619 , -103382.06916585]), 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: [3.31644251 3.31644251] Fitting Results: (array([ 3.31644251e+00, -3.84696884e-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: [ -62.11662284 -100.74061182] Fitting Results: (array([ -166.43180566, 22532.07948895]), 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: [ 829.87957132 1316.14694299] Fitting Results: (array([ 2143.18436254, -283673.8349033 ]), 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: [3.31644251 3.31644251 3.31644251] Fitting Results: (array([ 3.31644251e+00, -9.96802777e-10]), array([1.34037185e-23]), 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: [ -34.44095619 -62.11662284 -100.74061182] Fitting Results: (array([ -129.85439965, 12368.2212794 ]), array([170.49052963]), 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: [ 481.44370857 829.87957132 1316.14694299] Fitting Results: (array([ 1682.68711743, -155714.27692817]), array([27022.68673532]), 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: [3.31644251 3.31644251 3.31644251] Fitting Results: (array([ 3.31644251e+00, -2.53821228e-08, 1.03954957e-07]), 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: [ -34.44095619 -62.11662284 -100.74061182] Fitting Results: (array([-2.35938987e+02, 9.93375144e+04, -3.70751303e+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: [ 481.44370857 829.87957132 1316.14694299] Fitting Results: (array([ 3.01825640e+03, -1.25062844e+06, 4.66763427e+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: [3.31644251 3.31644251 3.31644251] Fitting Results: (array([ 3.31644251e+00, -1.36705452e-08, 2.43697073e-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: [ -34.44095619 -62.11662284 -100.74061182] Fitting Results: (array([-2.16866436e+02, 5.75686295e+04, -8.69136112e+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: [ 481.44370857 829.87957132 1316.14694299] Fitting Results: (array([ 2.77813941e+03, -7.24772221e+05, 1.09421315e+07]), 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: [3.31644251 3.31644251 3.31644251] Fitting Results: (array([ 3.31644251e+00, -9.80513201e-09, 7.89717782e-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: [ -34.44095619 -62.11662284 -100.74061182] Fitting Results: (array([-2.04447377e+02, 4.37827841e+04, -2.81649768e+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: [ 481.44370857 829.87957132 1316.14694299] Fitting Results: (array([ 2.62178763e+03, -5.51213062e+05, 3.54587590e+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([3.316442509566871, 3.3164425095854604]) list([3.3164425095752033]) list([3.3164425096049484]) list([3.3164425095996]) list([3.3164425095961194])] Formation Energy Fits By Size: [list([-100.13264846792754, -166.43180566163014]) list([-129.85439964976553]) list([-235.93898659051158]) list([-216.86643640404876]) list([-204.44737744700979])] Relaxation Volume Fits By Size: [list([1308.5002619015354, 2143.184362537853]) list([1682.6871174307523]) list([3018.2564035275377]) list([2778.1394084846365]) list([2621.787631251334])] [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" 3.3164425095854604 "source-unit" "eV" "source-std-uncert-value" 3.985271178000757e-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" [ "bcc" ] } "host-a" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-c" { "source-value" 5.37135506421 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.316442509568266 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.37135506421 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.37135506421 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "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" -166.43180566163014 "source-unit" "eV" "source-std-uncert-value" 69.50718092888155 } "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" [ "bcc" ] } "host-a" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-c" { "source-value" 5.37135506421 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.316442509568266 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.37135506421 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.37135506421 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2143.184362537853 "source-unit" "angstrom^3" "source-std-uncert-value" 875.0720409949465 } "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" [ "bcc" ] } "host-a" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-c" { "source-value" 5.37135506421 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } } ]