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: Pt fcc EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005 [3.9200808867812147] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68032355 0. 0. ] [ 0. 15.68032355 0. ] [ 0. 0. 15.68032355]] Unrelaxed Cell Vector: [15.680323547124859, 0.0, 15.680323547124859, 0.0, 0.0, 15.680323547124859] Unrelaxed Cell Energy: -1477.1193277986588 Energy of Unrelaxed Cell With Vacancy: -1477.1193277986588 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:03 -1469.557687* 0.5474 FIRE: 1 18:58:03 -1469.587934* 0.5016 FIRE: 2 18:58:03 -1469.647146* 0.4123 FIRE: 3 18:58:03 -1469.710988* 0.2849 FIRE: 4 18:58:03 -1469.760145* 0.1314 FIRE: 5 18:58:03 -1469.781348* 0.0972 FIRE: 6 18:58:03 -1469.777267* 0.1609 FIRE: 7 18:58:03 -1469.778520* 0.1560 FIRE: 8 18:58:03 -1469.780882* 0.1465 FIRE: 9 18:58:03 -1469.784083* 0.1324 FIRE: 10 18:58:03 -1469.787757* 0.1141 FIRE: 11 18:58:04 -1469.791561* 0.0924 FIRE: 12 18:58:04 -1469.794939* 0.0682 FIRE: 13 18:58:04 -1469.797611* 0.0417 FIRE: 14 18:58:04 -1469.799437* 0.0170 FIRE: 15 18:58:04 -1469.800099* 0.0198 FIRE: 16 18:58:04 -1469.800117* 0.0196 FIRE: 17 18:58:04 -1469.800153* 0.0192 FIRE: 18 18:58:04 -1469.800206* 0.0186 FIRE: 19 18:58:04 -1469.800273* 0.0178 FIRE: 20 18:58:04 -1469.800351* 0.0168 FIRE: 21 18:58:04 -1469.800440* 0.0156 FIRE: 22 18:58:04 -1469.800534* 0.0143 FIRE: 23 18:58:04 -1469.800643* 0.0127 FIRE: 24 18:58:04 -1469.800763* 0.0107 FIRE: 25 18:58:04 -1469.800889* 0.0085 FIRE: 26 18:58:04 -1469.801015* 0.0066 FIRE: 27 18:58:04 -1469.801134* 0.0059 FIRE: 28 18:58:04 -1469.801236* 0.0069 FIRE: 29 18:58:04 -1469.801542* 0.0075 FIRE: 30 18:58:04 -1469.801607* 0.0076 FIRE: 31 18:58:04 -1469.801658* 0.0073 FIRE: 32 18:58:04 -1469.801840* 0.0059 FIRE: 33 18:58:04 -1469.801774* 0.0039 FIRE: 34 18:58:04 -1469.801776* 0.0038 FIRE: 35 18:58:04 -1469.801780* 0.0036 FIRE: 36 18:58:04 -1469.801786* 0.0033 FIRE: 37 18:58:04 -1469.801793* 0.0029 FIRE: 38 18:58:04 -1469.801874* 0.0025 FIRE: 39 18:58:04 -1469.801881* 0.0022 FIRE: 40 18:58:04 -1469.801888* 0.0020 FIRE: 41 18:58:04 -1469.801895* 0.0017 FIRE: 42 18:58:04 -1469.801900* 0.0013 FIRE: 43 18:58:04 -1469.801904* 0.0011 FIRE: 44 18:58:04 -1469.801906* 0.0014 FIRE: 45 18:58:04 -1469.801906* 0.0017 FIRE: 46 18:58:04 -1469.801906* 0.0017 FIRE: 47 18:58:04 -1469.801906* 0.0016 FIRE: 48 18:58:04 -1469.801907* 0.0015 FIRE: 49 18:58:04 -1469.801907* 0.0014 FIRE: 50 18:58:04 -1469.801908* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534869 Iterations: 320 Function evaluations: 608 Current VFE: 1.534869388171046 Energy of Supercell: -1477.1193277986588 Unrelaxed Cell Volume: 3855.361081142198 Current Relaxed Cell Volume: 3848.2444389211523 Current Relaxation Volume: 7.116642221045822 Current Cell: [[ 1.56706693e+01 0.00000000e+00 0.00000000e+00] [ 7.86691198e-05 1.56706697e+01 0.00000000e+00] [ 7.98556052e-05 -3.19955135e-05 1.56706693e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:22 -1469.814461* 0.0026 FIRE: 1 18:58:22 -1469.814463* 0.0023 FIRE: 2 18:58:22 -1469.814466* 0.0018 FIRE: 3 18:58:22 -1469.814469* 0.0011 FIRE: 4 18:58:22 -1469.814470* 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534857 Iterations: 406 Function evaluations: 752 Current VFE: 1.534856995848486 Energy of Supercell: -1477.1193277986588 Unrelaxed Cell Volume: 3855.361081142198 Current Relaxed Cell Volume: 3848.2615604681523 Current Relaxation Volume: 7.099520674045834 Current Cell: [[ 1.56706855e+01 0.00000000e+00 0.00000000e+00] [ 7.80322946e-05 1.56706903e+01 0.00000000e+00] [ 4.48736010e-05 -4.30563376e-05 1.56707023e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:41 -1469.814473* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534857 Iterations: 263 Function evaluations: 508 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:55 -1469.814474* 0.0005 FIRE: 1 18:58:55 -1469.814474* 0.0004 FIRE: 2 18:58:55 -1469.814474* 0.0003 FIRE: 3 18:58:55 -1469.814474* 0.0003 FIRE: 4 18:58:55 -1469.814474* 0.0003 FIRE: 5 18:58:55 -1469.814474* 0.0002 FIRE: 6 18:58:55 -1469.814474* 0.0002 FIRE: 7 18:58:55 -1469.814474* 0.0001 FIRE: 8 18:58:55 -1469.814474* 0.0001 FIRE: 9 18:58:55 -1469.814474* 0.0001 FIRE: 10 18:58:55 -1469.814474* 0.0001 FIRE: 11 18:58:55 -1469.814474* 0.0001 FIRE: 12 18:58:55 -1469.814474* 0.0001 FIRE: 13 18:58:55 -1469.814474* 0.0001 FIRE: 14 18:58:55 -1469.814474* 0.0001 FIRE: 15 18:58:55 -1469.814474* 0.0001 FIRE: 16 18:58:55 -1469.814474* 0.0001 FIRE: 17 18:58:55 -1469.814474* 0.0001 FIRE: 18 18:58:55 -1469.814474* 0.0000 FIRE: 19 18:58:55 -1469.814474* 0.0000 FIRE: 20 18:58:55 -1469.814474* 0.0000 Optimization terminated successfully. Current function value: 1.534847 Iterations: 423 Function evaluations: 818 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5348474376423837 Vacancy Formation Energy (unrelaxed): 1.7916429556089497 Unrelaxed Cell Volume: 3855.361081142198 Relaxed Cell Volume: 3848.2615604681523 Relaxation Volume: 7.099520674045834 Relaxed Cell Vector: [15.67075348294611, 4.725521786014606e-05, 15.670755885635339, 5.4732838472226285e-05, -2.7486984380378596e-05, 15.670752527608355] Unrelaxed Cell Vector: [15.680323547124859, 0.0, 15.680323547124859, 0.0, 0.0, 15.680323547124859] Relaxed Cell: [[ 1.56707535e+01 0.00000000e+00 0.00000000e+00] [ 4.72552179e-05 1.56707559e+01 0.00000000e+00] [ 5.47328385e-05 -2.74869844e-05 1.56707525e+01]] Unrelaxed Cell: [[15.68032355 0. 0. ] [ 0. 15.68032355 0. ] [ 0. 0. 15.68032355]] Supercell Size: 5 Unrelaxed Cell: [[19.60040443 0. 0. ] [ 0. 19.60040443 0. ] [ 0. 0. 19.60040443]] Unrelaxed Cell Vector: [19.600404433906075, 0.0, 19.600404433906075, 0.0, 0.0, 19.600404433906075] Unrelaxed Cell Energy: -2884.9986871065585 Energy of Unrelaxed Cell With Vacancy: -2884.9986871065585 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:18 -2877.437047* 0.5474 FIRE: 1 18:59:18 -2877.464122* 0.5017 FIRE: 2 18:59:18 -2877.520837* 0.4123 FIRE: 3 18:59:18 -2877.584944* 0.2850 FIRE: 4 18:59:18 -2877.633917* 0.1315 FIRE: 5 18:59:18 -2877.655239* 0.0978 FIRE: 6 18:59:18 -2877.651585* 0.1607 FIRE: 7 18:59:18 -2877.652867* 0.1558 FIRE: 8 18:59:18 -2877.655288* 0.1462 FIRE: 9 18:59:18 -2877.658575* 0.1320 FIRE: 10 18:59:18 -2877.662436* 0.1137 FIRE: 11 18:59:18 -2877.666452* 0.0920 FIRE: 12 18:59:18 -2877.669990* 0.0677 FIRE: 13 18:59:18 -2877.672847* 0.0413 FIRE: 14 18:59:18 -2877.675282* 0.0202 FIRE: 15 18:59:18 -2877.676333* 0.0199 FIRE: 16 18:59:18 -2877.676090* 0.0482 FIRE: 17 18:59:18 -2877.676145* 0.0475 FIRE: 18 18:59:18 -2877.676253* 0.0463 FIRE: 19 18:59:18 -2877.676481* 0.0445 FIRE: 20 18:59:18 -2877.676674* 0.0421 FIRE: 21 18:59:18 -2877.676897* 0.0392 FIRE: 22 18:59:18 -2877.676917* 0.0358 FIRE: 23 18:59:18 -2877.677315* 0.0320 FIRE: 24 18:59:18 -2877.677585* 0.0273 FIRE: 25 18:59:18 -2877.677862* 0.0218 FIRE: 26 18:59:18 -2877.678198* 0.0153 FIRE: 27 18:59:18 -2877.678640* 0.0080 FIRE: 28 18:59:18 -2877.678948* 0.0084 FIRE: 29 18:59:18 -2877.679197* 0.0105 FIRE: 30 18:59:18 -2877.679410* 0.0131 FIRE: 31 18:59:19 -2877.679479* 0.0174 FIRE: 32 18:59:19 -2877.679657* 0.0192 FIRE: 33 18:59:19 -2877.679944* 0.0179 FIRE: 34 18:59:19 -2877.680070* 0.0133 FIRE: 35 18:59:19 -2877.680095* 0.0057 FIRE: 36 18:59:19 -2877.680099* 0.0055 FIRE: 37 18:59:19 -2877.680106* 0.0053 FIRE: 38 18:59:19 -2877.680115* 0.0050 FIRE: 39 18:59:19 -2877.680126* 0.0045 FIRE: 40 18:59:19 -2877.680139* 0.0040 FIRE: 41 18:59:19 -2877.680150* 0.0033 FIRE: 42 18:59:19 -2877.680161* 0.0026 FIRE: 43 18:59:19 -2877.680171* 0.0018 FIRE: 44 18:59:19 -2877.680180* 0.0016 FIRE: 45 18:59:19 -2877.680187* 0.0014 FIRE: 46 18:59:19 -2877.680192* 0.0015 FIRE: 47 18:59:19 -2877.680197* 0.0018 FIRE: 48 18:59:19 -2877.680200* 0.0022 FIRE: 49 18:59:19 -2877.680201* 0.0023 FIRE: 50 18:59:19 -2877.680202* 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: 1.539115 Iterations: 297 Function evaluations: 570 Current VFE: 1.539115101414609 Energy of Supercell: -2884.9986871065585 Unrelaxed Cell Volume: 7530.0021116058615 Current Relaxed Cell Volume: 7521.347338421031 Current Relaxation Volume: 8.654773184830447 Current Cell: [[ 1.95928913e+01 0.00000000e+00 0.00000000e+00] [ 1.18073859e-04 1.95928940e+01 0.00000000e+00] [-1.26096650e-04 1.13394207e-04 1.95928913e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:36 -2877.689575* 0.0029 FIRE: 1 18:59:36 -2877.689576* 0.0026 FIRE: 2 18:59:36 -2877.689578* 0.0020 FIRE: 3 18:59:36 -2877.689580* 0.0013 FIRE: 4 18:59:36 -2877.689582* 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.539068 Iterations: 322 Function evaluations: 597 Current VFE: 1.5390676040087783 Energy of Supercell: -2884.9986871065585 Unrelaxed Cell Volume: 7530.0021116058615 Current Relaxed Cell Volume: 7521.431658654637 Current Relaxation Volume: 8.57045295122407 Current Cell: [[ 1.95929638e+01 0.00000000e+00 0.00000000e+00] [ 1.16094812e-04 1.95929685e+01 0.00000000e+00] [-1.30115431e-04 1.00988085e-04 1.95929638e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:58 -2877.689622* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.539068 Iterations: 341 Function evaluations: 686 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:11 -2877.689622* 0.0004 FIRE: 1 19:00:11 -2877.689585* 0.0004 FIRE: 2 19:00:11 -2877.689573* 0.0003 FIRE: 3 19:00:11 -2877.689573* 0.0003 FIRE: 4 19:00:11 -2877.689574* 0.0002 FIRE: 5 19:00:11 -2877.689525* 0.0001 FIRE: 6 19:00:12 -2877.689525* 0.0001 FIRE: 7 19:00:12 -2877.689500* 0.0001 FIRE: 8 19:00:12 -2877.689476* 0.0001 FIRE: 9 19:00:12 -2877.689476* 0.0001 FIRE: 10 19:00:12 -2877.689476* 0.0001 FIRE: 11 19:00:12 -2877.689476* 0.0001 FIRE: 12 19:00:12 -2877.689476* 0.0001 FIRE: 13 19:00:12 -2877.689476* 0.0001 FIRE: 14 19:00:12 -2877.689476* 0.0001 FIRE: 15 19:00:12 -2877.689476* 0.0001 FIRE: 16 19:00:12 -2877.689476* 0.0000 FIRE: 17 19:00:12 -2877.689476* 0.0000 FIRE: 18 19:00:12 -2877.689476* 0.0000 FIRE: 19 19:00:12 -2877.689476* 0.0000 FIRE: 20 19:00:12 -2877.689476* 0.0000 Optimization terminated successfully. Current function value: 1.539152 Iterations: 311 Function evaluations: 627 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.539152069210104 Vacancy Formation Energy (unrelaxed): 1.7916429556057665 Unrelaxed Cell Volume: 7530.0021116058615 Relaxed Cell Volume: 7521.431658654637 Relaxation Volume: 8.57045295122407 Relaxed Cell Vector: [19.592926311366277, 0.00011830062951901309, 19.592845272225723, -0.00013175044107757776, 0.0001021792569148993, 19.592926250835845] Unrelaxed Cell Vector: [19.600404433906075, 0.0, 19.600404433906075, 0.0, 0.0, 19.600404433906075] Relaxed Cell: [[ 1.95929263e+01 0.00000000e+00 0.00000000e+00] [ 1.18300630e-04 1.95928453e+01 0.00000000e+00] [-1.31750441e-04 1.02179257e-04 1.95929263e+01]] Unrelaxed Cell: [[19.60040443 0. 0. ] [ 0. 19.60040443 0. ] [ 0. 0. 19.60040443]] Supercell Size: 6 Unrelaxed Cell: [[23.52048532 0. 0. ] [ 0. 23.52048532 0. ] [ 0. 0. 23.52048532]] Unrelaxed Cell Vector: [23.52048532068729, 0.0, 23.52048532068729, 0.0, 0.0, 23.52048532068729] Unrelaxed Cell Energy: -4985.277731321314 Energy of Unrelaxed Cell With Vacancy: -4985.277731321314 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:28 -4977.716091* 0.5474 FIRE: 1 19:00:28 -4977.741616* 0.5017 FIRE: 2 19:00:28 -4977.793681* 0.4123 FIRE: 3 19:00:28 -4977.857052* 0.2850 FIRE: 4 19:00:28 -4977.905221* 0.1315 FIRE: 5 19:00:28 -4977.925903* 0.0978 FIRE: 6 19:00:28 -4977.922166* 0.1606 FIRE: 7 19:00:28 -4977.922864* 0.1558 FIRE: 8 19:00:28 -4977.925149* 0.1461 FIRE: 9 19:00:28 -4977.928013* 0.1320 FIRE: 10 19:00:28 -4977.931974* 0.1137 FIRE: 11 19:00:28 -4977.936097* 0.0920 FIRE: 12 19:00:28 -4977.940047* 0.0677 FIRE: 13 19:00:28 -4977.942735* 0.0413 FIRE: 14 19:00:28 -4977.945394* 0.0206 FIRE: 15 19:00:28 -4977.946334* 0.0198 FIRE: 16 19:00:28 -4977.946312* 0.0481 FIRE: 17 19:00:28 -4977.946370* 0.0475 FIRE: 18 19:00:28 -4977.946484* 0.0463 FIRE: 19 19:00:28 -4977.946796* 0.0444 FIRE: 20 19:00:28 -4977.947002* 0.0421 FIRE: 21 19:00:28 -4977.947241* 0.0392 FIRE: 22 19:00:28 -4977.947354* 0.0358 FIRE: 23 19:00:28 -4977.947625* 0.0320 FIRE: 24 19:00:28 -4977.948145* 0.0274 FIRE: 25 19:00:28 -4977.948457* 0.0219 FIRE: 26 19:00:28 -4977.948984* 0.0155 FIRE: 27 19:00:28 -4977.949704* 0.0084 FIRE: 28 19:00:28 -4977.950377* 0.0088 FIRE: 29 19:00:28 -4977.950709* 0.0110 FIRE: 30 19:00:28 -4977.951092* 0.0124 FIRE: 31 19:00:28 -4977.951342* 0.0167 FIRE: 32 19:00:28 -4977.951710* 0.0184 FIRE: 33 19:00:28 -4977.952044* 0.0170 FIRE: 34 19:00:28 -4977.952577* 0.0120 FIRE: 35 19:00:28 -4977.952979* 0.0039 FIRE: 36 19:00:28 -4977.953056* 0.0038 FIRE: 37 19:00:28 -4977.953062* 0.0037 FIRE: 38 19:00:28 -4977.953071* 0.0035 FIRE: 39 19:00:28 -4977.953081* 0.0032 FIRE: 40 19:00:28 -4977.953092* 0.0029 FIRE: 41 19:00:28 -4977.953102* 0.0025 FIRE: 42 19:00:28 -4977.953111* 0.0020 FIRE: 43 19:00:28 -4977.953120* 0.0015 FIRE: 44 19:00:28 -4977.952979* 0.0011 FIRE: 45 19:00:28 -4977.952983* 0.0011 FIRE: 46 19:00:28 -4977.953134* 0.0012 FIRE: 47 19:00:28 -4977.953284* 0.0013 FIRE: 48 19:00:28 -4977.953285* 0.0018 FIRE: 49 19:00:28 -4977.953285* 0.0018 FIRE: 50 19:00:28 -4977.953286* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543778 Iterations: 284 Function evaluations: 551 Current VFE: 1.5437776693888736 Energy of Supercell: -4985.277731321314 Unrelaxed Cell Volume: 13011.84364885494 Current Relaxed Cell Volume: 13001.356912936457 Current Relaxation Volume: 10.486735918482736 Current Cell: [[ 2.35144792e+01 0.00000000e+00 0.00000000e+00] [ 1.24346857e-04 2.35139936e+01 0.00000000e+00] [ 3.85044836e-05 -5.34696974e-05 2.35140221e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:34 -4977.963956* 0.0022 FIRE: 1 19:00:34 -4977.963958* 0.0020 FIRE: 2 19:00:34 -4977.963960* 0.0016 FIRE: 3 19:00:34 -4977.963925* 0.0010 FIRE: 4 19:00:34 -4977.963877* 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543793 Iterations: 258 Function evaluations: 505 Current VFE: 1.543792640335596 Energy of Supercell: -4985.277731321314 Unrelaxed Cell Volume: 13011.84364885494 Current Relaxed Cell Volume: 13001.594179660855 Current Relaxation Volume: 10.249469194084668 Current Cell: [[ 2.35138894e+01 0.00000000e+00 0.00000000e+00] [ 1.24779670e-04 2.35145172e+01 0.00000000e+00] [ 3.85715710e-05 -5.40581876e-05 2.35145174e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:49 -4977.963941* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543793 Iterations: 194 Function evaluations: 438 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:03 -4977.963941* 0.0004 FIRE: 1 19:01:04 -4977.963905* 0.0004 FIRE: 2 19:01:04 -4977.963880* 0.0003 FIRE: 3 19:01:04 -4977.963880* 0.0002 FIRE: 4 19:01:04 -4977.963838* 0.0002 FIRE: 5 19:01:04 -4977.963820* 0.0001 FIRE: 6 19:01:04 -4977.963801* 0.0001 FIRE: 7 19:01:04 -4977.963765* 0.0001 FIRE: 8 19:01:04 -4977.963746* 0.0001 FIRE: 9 19:01:04 -4977.963746* 0.0001 FIRE: 10 19:01:04 -4977.963746* 0.0001 FIRE: 11 19:01:04 -4977.963746* 0.0001 FIRE: 12 19:01:04 -4977.963746* 0.0001 FIRE: 13 19:01:04 -4977.963746* 0.0001 FIRE: 14 19:01:04 -4977.963746* 0.0001 FIRE: 15 19:01:04 -4977.963746* 0.0001 FIRE: 16 19:01:04 -4977.963746* 0.0001 FIRE: 17 19:01:04 -4977.963747* 0.0000 FIRE: 18 19:01:04 -4977.963747* 0.0000 FIRE: 19 19:01:04 -4977.963747* 0.0000 FIRE: 20 19:01:04 -4977.963747* 0.0000 Optimization terminated successfully. Current function value: 1.543918 Iterations: 335 Function evaluations: 661 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5439179046934441 Vacancy Formation Energy (unrelaxed): 1.791642955637144 Unrelaxed Cell Volume: 13011.84364885494 Relaxed Cell Volume: 13001.594179660855 Relaxation Volume: 10.249469194084668 Relaxed Cell Vector: [23.513925603392522, 0.00012587363852542533, 23.51423285962239, 3.908599225271208e-05, -5.472876863920053e-05, 23.5148413355733] Unrelaxed Cell Vector: [23.52048532068729, 0.0, 23.52048532068729, 0.0, 0.0, 23.52048532068729] Relaxed Cell: [[ 2.35139256e+01 0.00000000e+00 0.00000000e+00] [ 1.25873639e-04 2.35142329e+01 0.00000000e+00] [ 3.90859923e-05 -5.47287686e-05 2.35148413e+01]] Unrelaxed Cell: [[23.52048532 0. 0. ] [ 0. 23.52048532 0. ] [ 0. 0. 23.52048532]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7916429556089497, 1.7916429556057665, 1.791642955637144] Formation Energy By Size: [1.5348474376423837, 1.539152069210104, 1.5439179046934441] Relaxation Volume By Size: [7.099520674045834, 8.57045295122407, 10.249469194084668] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.79164296 1.79164296] Fitting Results: (array([1.79164296e+00, 4.17469561e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.53484744 1.53915207] Fitting Results: (array([ 1.5436684 , -0.56454184]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [7.09952067 8.57045295] Fitting Results: (array([ 10.11372616, -192.90915111]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -9.30976489e-09]), 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: [1.53915207 1.5439179 ] Fitting Results: (array([ 1.55046438, -1.4140391 ]), 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: [ 8.57045295 10.24946919] Fitting Results: (array([ 12.55581019, -498.16965448]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -2.05614568e-09]), array([3.28215029e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.53484744 1.53915207 1.5439179 ] Fitting Results: (array([ 1.54665735, -0.78056724]), array([2.50320313e-06]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ 7.09952067 8.57045295 10.24946919] Fitting Results: (array([ 11.18778161, -270.53626697]), array([0.32323127]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -5.14977905e-08, 1.71644022e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.53484744 1.53915207 1.5439179 ] Fitting Results: (array([ 1.55595517, -5.09835932, 14.98985725]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [ 7.09952067 8.57045295 10.24946919] Fitting Results: (array([ 14.5288847 , -1822.10265192, 5386.49341734]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -2.81517133e-08, 3.31788956e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.53484744 1.53915207 1.5439179 ] Fitting Results: (array([ 1.55435608, -3.05952126, 28.97548681]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [ 7.09952067 8.57045295 10.24946919] Fitting Results: (array([ 13.95426411, -1089.46139877, 10412.12510372]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -2.04829336e-08, 8.84674077e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.53484744 1.53915207 1.5439179 ] Fitting Results: (array([ 1.55332585, -2.38979847, 77.25953978]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [ 7.09952067 8.57045295 10.24946919] Fitting Results: (array([ 1.35840561e+01, -8.48801508e+02, 2.77626395e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.7916429556024256, 1.7916429556802453], [1.7916429556366518], [1.791642955743119], [1.7916429557248086], [1.7916429557130105]] Formation Energy Fits By Size: [[1.5436684039696782, 1.550464382005725], [1.5466573499675946], [1.5559551722070328], [1.5543560835309538], [1.5533258464419533]] Relaxation Volume Fits By Size: [[10.113726160066802, 12.555810187025052], [11.18778161466588], [14.528884698872082], [13.954264108159219], [13.584056093112732]] [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" 1.7916429556802453 "source-unit" "eV" "source-std-uncert-value" 0.0001252643578482251 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200808867812147 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.769997374212397 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200808867812147 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.550464382005725 "source-unit" "eV" "source-std-uncert-value" 0.005492218877113911 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200808867812147 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.769997374212397 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200808867812147 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 12.555810187025052 "source-unit" "angstrom^3" "source-std-uncert-value" 1.9735202170126072 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200808867812147 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } ]