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_ZhouJohnsonWadley_2004NISTretabulation_Pt__MO_601539325066_000 [3.9200811892747867] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68032476 0. 0. ] [ 0. 15.68032476 0. ] [ 0. 0. 15.68032476]] Unrelaxed Cell Vector: [15.680324757099147, 0.0, 15.680324757099147, 0.0, 0.0, 15.680324757099147] Unrelaxed Cell Energy: -1477.1192059313312 Energy of Unrelaxed Cell With Vacancy: -1477.1192059313312 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:35 -1469.557571* 0.5473 FIRE: 1 18:57:35 -1469.587960* 0.5016 FIRE: 2 18:57:35 -1469.646948* 0.4122 FIRE: 3 18:57:35 -1469.710862* 0.2851 FIRE: 4 18:57:35 -1469.760120* 0.1315 FIRE: 5 18:57:35 -1469.781268* 0.0971 FIRE: 6 18:57:35 -1469.777192* 0.1610 FIRE: 7 18:57:35 -1469.778446* 0.1561 FIRE: 8 18:57:35 -1469.780809* 0.1465 FIRE: 9 18:57:35 -1469.784010* 0.1323 FIRE: 10 18:57:35 -1469.787683* 0.1142 FIRE: 11 18:57:35 -1469.791487* 0.0926 FIRE: 12 18:57:35 -1469.794864* 0.0682 FIRE: 13 18:57:35 -1469.797533* 0.0418 FIRE: 14 18:57:35 -1469.799371* 0.0170 FIRE: 15 18:57:35 -1469.800044* 0.0197 FIRE: 16 18:57:35 -1469.800063* 0.0195 FIRE: 17 18:57:35 -1469.800099* 0.0191 FIRE: 18 18:57:35 -1469.800151* 0.0185 FIRE: 19 18:57:35 -1469.800219* 0.0177 FIRE: 20 18:57:35 -1469.800298* 0.0167 FIRE: 21 18:57:35 -1469.800387* 0.0155 FIRE: 22 18:57:36 -1469.800482* 0.0142 FIRE: 23 18:57:36 -1469.800591* 0.0126 FIRE: 24 18:57:36 -1469.800711* 0.0107 FIRE: 25 18:57:36 -1469.800839* 0.0085 FIRE: 26 18:57:36 -1469.800966* 0.0065 FIRE: 27 18:57:36 -1469.801085* 0.0059 FIRE: 28 18:57:36 -1469.801189* 0.0069 FIRE: 29 18:57:36 -1469.801421* 0.0074 FIRE: 30 18:57:36 -1469.801561* 0.0076 FIRE: 31 18:57:36 -1469.801612* 0.0073 FIRE: 32 18:57:36 -1469.801794* 0.0058 FIRE: 33 18:57:36 -1469.801726* 0.0038 FIRE: 34 18:57:36 -1469.801728* 0.0037 FIRE: 35 18:57:36 -1469.801806* 0.0035 FIRE: 36 18:57:36 -1469.801812* 0.0033 FIRE: 37 18:57:36 -1469.801818* 0.0029 FIRE: 38 18:57:36 -1469.801826* 0.0025 FIRE: 39 18:57:36 -1469.801833* 0.0023 FIRE: 40 18:57:36 -1469.801840* 0.0020 FIRE: 41 18:57:36 -1469.801847* 0.0017 FIRE: 42 18:57:36 -1469.801852* 0.0013 FIRE: 43 18:57:36 -1469.801856* 0.0011 FIRE: 44 18:57:36 -1469.801858* 0.0014 FIRE: 45 18:57:36 -1469.801858* 0.0017 FIRE: 46 18:57:36 -1469.801858* 0.0017 FIRE: 47 18:57:36 -1469.801858* 0.0016 FIRE: 48 18:57:36 -1469.801859* 0.0015 FIRE: 49 18:57:36 -1469.801859* 0.0014 FIRE: 50 18:57:36 -1469.801860* 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: 1.534792 Iterations: 311 Function evaluations: 593 Current VFE: 1.534791564509078 Energy of Supercell: -1477.1192059313312 Unrelaxed Cell Volume: 3855.3619736406526 Current Relaxed Cell Volume: 3848.2392234662693 Current Relaxation Volume: 7.122750174383327 Current Cell: [[ 1.56706608e+01 0.00000000e+00 0.00000000e+00] [ 9.18622839e-05 1.56706608e+01 0.00000000e+00] [-3.69652135e-05 7.77012159e-05 1.56706655e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:41 -1469.814417* 0.0025 FIRE: 1 18:57:41 -1469.814419* 0.0023 FIRE: 2 18:57:41 -1469.814422* 0.0018 FIRE: 3 18:57:41 -1469.814425* 0.0011 FIRE: 4 18:57:41 -1469.814426* 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534778 Iterations: 269 Function evaluations: 514 Current VFE: 1.5347776211701785 Energy of Supercell: -1477.1192059313312 Unrelaxed Cell Volume: 3855.3619736406526 Current Relaxed Cell Volume: 3848.266711075162 Current Relaxation Volume: 7.0952625654904296 Current Cell: [[ 1.56706980e+01 0.00000000e+00 0.00000000e+00] [ 9.24400294e-05 1.56706980e+01 0.00000000e+00] [-3.73149618e-05 7.74945944e-05 1.56707030e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:44 -1469.814431* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534778 Iterations: 247 Function evaluations: 474 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:47 -1469.814431* 0.0004 FIRE: 1 18:57:47 -1469.814432* 0.0004 FIRE: 2 18:57:47 -1469.814432* 0.0004 FIRE: 3 18:57:47 -1469.814432* 0.0003 FIRE: 4 18:57:47 -1469.814432* 0.0003 FIRE: 5 18:57:47 -1469.814432* 0.0002 FIRE: 6 18:57:47 -1469.814432* 0.0002 FIRE: 7 18:57:47 -1469.814432* 0.0001 FIRE: 8 18:57:47 -1469.814432* 0.0001 FIRE: 9 18:57:47 -1469.814432* 0.0001 FIRE: 10 18:57:47 -1469.814432* 0.0001 FIRE: 11 18:57:47 -1469.814432* 0.0001 FIRE: 12 18:57:47 -1469.814432* 0.0001 FIRE: 13 18:57:47 -1469.814432* 0.0001 FIRE: 14 18:57:47 -1469.814432* 0.0001 FIRE: 15 18:57:47 -1469.814432* 0.0001 FIRE: 16 18:57:47 -1469.814432* 0.0001 FIRE: 17 18:57:47 -1469.814432* 0.0001 FIRE: 18 18:57:47 -1469.814432* 0.0000 FIRE: 19 18:57:47 -1469.814432* 0.0000 FIRE: 20 18:57:47 -1469.814432* 0.0000 Optimization terminated successfully. Current function value: 1.534768 Iterations: 307 Function evaluations: 613 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5347682656445158 Vacancy Formation Energy (unrelaxed): 1.7916382901607903 Unrelaxed Cell Volume: 3855.3619736406526 Relaxed Cell Volume: 3848.266711075162 Relaxation Volume: 7.0952625654904296 Relaxed Cell Vector: [15.670761646113101, 9.226103949368996e-05, 15.67076156224062, -3.874918036161782e-05, 7.452570353466012e-05, 15.670767518884343] Unrelaxed Cell Vector: [15.680324757099147, 0.0, 15.680324757099147, 0.0, 0.0, 15.680324757099147] Relaxed Cell: [[ 1.56707616e+01 0.00000000e+00 0.00000000e+00] [ 9.22610395e-05 1.56707616e+01 0.00000000e+00] [-3.87491804e-05 7.45257035e-05 1.56707675e+01]] Unrelaxed Cell: [[15.68032476 0. 0. ] [ 0. 15.68032476 0. ] [ 0. 0. 15.68032476]] Supercell Size: 5 Unrelaxed Cell: [[19.60040595 0. 0. ] [ 0. 19.60040595 0. ] [ 0. 0. 19.60040595]] Unrelaxed Cell Vector: [19.600405946373932, 0.0, 19.600405946373932, 0.0, 0.0, 19.600405946373932] Unrelaxed Cell Energy: -2884.998449084133 Energy of Unrelaxed Cell With Vacancy: -2884.998449084133 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:50 -2877.436814* 0.5473 FIRE: 1 18:57:50 -2877.464180* 0.5016 FIRE: 2 18:57:50 -2877.520375* 0.4122 FIRE: 3 18:57:50 -2877.583962* 0.2852 FIRE: 4 18:57:50 -2877.633107* 0.1316 FIRE: 5 18:57:50 -2877.655034* 0.0976 FIRE: 6 18:57:50 -2877.651381* 0.1608 FIRE: 7 18:57:50 -2877.652665* 0.1558 FIRE: 8 18:57:50 -2877.655086* 0.1462 FIRE: 9 18:57:50 -2877.658372* 0.1320 FIRE: 10 18:57:50 -2877.662231* 0.1138 FIRE: 11 18:57:50 -2877.666247* 0.0922 FIRE: 12 18:57:50 -2877.669785* 0.0677 FIRE: 13 18:57:50 -2877.672641* 0.0414 FIRE: 14 18:57:50 -2877.675090* 0.0202 FIRE: 15 18:57:50 -2877.676154* 0.0198 FIRE: 16 18:57:50 -2877.675923* 0.0482 FIRE: 17 18:57:50 -2877.675978* 0.0475 FIRE: 18 18:57:50 -2877.676085* 0.0463 FIRE: 19 18:57:50 -2877.676240* 0.0445 FIRE: 20 18:57:50 -2877.676434* 0.0421 FIRE: 21 18:57:50 -2877.676731* 0.0392 FIRE: 22 18:57:50 -2877.676899* 0.0358 FIRE: 23 18:57:50 -2877.677001* 0.0320 FIRE: 24 18:57:50 -2877.677420* 0.0273 FIRE: 25 18:57:50 -2877.677698* 0.0217 FIRE: 26 18:57:50 -2877.677960* 0.0153 FIRE: 27 18:57:50 -2877.678478* 0.0080 FIRE: 28 18:57:50 -2877.678789* 0.0083 FIRE: 29 18:57:50 -2877.678893* 0.0104 FIRE: 30 18:57:50 -2877.679258* 0.0130 FIRE: 31 18:57:50 -2877.679331* 0.0172 FIRE: 32 18:57:50 -2877.679514* 0.0189 FIRE: 33 18:57:50 -2877.679656* 0.0177 FIRE: 34 18:57:50 -2877.679931* 0.0131 FIRE: 35 18:57:50 -2877.679955* 0.0055 FIRE: 36 18:57:50 -2877.679958* 0.0054 FIRE: 37 18:57:50 -2877.679965* 0.0052 FIRE: 38 18:57:50 -2877.679975* 0.0049 FIRE: 39 18:57:50 -2877.679986* 0.0044 FIRE: 40 18:57:50 -2877.679998* 0.0039 FIRE: 41 18:57:50 -2877.680010* 0.0033 FIRE: 42 18:57:50 -2877.680021* 0.0026 FIRE: 43 18:57:50 -2877.680031* 0.0018 FIRE: 44 18:57:51 -2877.680039* 0.0016 FIRE: 45 18:57:51 -2877.680046* 0.0014 FIRE: 46 18:57:51 -2877.680052* 0.0015 FIRE: 47 18:57:51 -2877.680056* 0.0017 FIRE: 48 18:57:51 -2877.680059* 0.0022 FIRE: 49 18:57:51 -2877.680060* 0.0023 FIRE: 50 18:57:51 -2877.680061* 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: 1.538976 Iterations: 340 Function evaluations: 629 Current VFE: 1.5389763263906389 Energy of Supercell: -2884.998449084133 Unrelaxed Cell Volume: 7530.003854766892 Current Relaxed Cell Volume: 7521.359952171101 Current Relaxation Volume: 8.643902595790678 Current Cell: [[ 1.95929020e+01 0.00000000e+00 0.00000000e+00] [-1.12448037e-04 1.95929054e+01 0.00000000e+00] [ 1.22648015e-04 9.65766966e-05 1.95929020e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:01 -2877.689476* 0.0030 FIRE: 1 18:58:01 -2877.689477* 0.0027 FIRE: 2 18:58:01 -2877.689479* 0.0021 FIRE: 3 18:58:01 -2877.689482* 0.0013 FIRE: 4 18:58:01 -2877.689483* 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.538919 Iterations: 345 Function evaluations: 652 Current VFE: 1.5389193672449437 Energy of Supercell: -2884.998449084133 Unrelaxed Cell Volume: 7530.003854766892 Current Relaxed Cell Volume: 7521.470122055398 Current Relaxation Volume: 8.53373271149394 Current Cell: [[ 1.95929971e+01 0.00000000e+00 0.00000000e+00] [-1.07388298e-04 1.95930024e+01 0.00000000e+00] [ 1.23782627e-04 1.07643049e-04 1.95929969e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:09 -2877.689533* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.538919 Iterations: 259 Function evaluations: 500 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:14 -2877.689533* 0.0004 FIRE: 1 18:58:14 -2877.689514* 0.0004 FIRE: 2 18:58:14 -2877.689484* 0.0003 FIRE: 3 18:58:14 -2877.689484* 0.0002 FIRE: 4 18:58:14 -2877.689484* 0.0002 FIRE: 5 18:58:14 -2877.689466* 0.0001 FIRE: 6 18:58:14 -2877.689460* 0.0001 FIRE: 7 18:58:14 -2877.689460* 0.0001 FIRE: 8 18:58:14 -2877.689460* 0.0001 FIRE: 9 18:58:14 -2877.689460* 0.0001 FIRE: 10 18:58:14 -2877.689460* 0.0001 FIRE: 11 18:58:14 -2877.689460* 0.0001 FIRE: 12 18:58:14 -2877.689460* 0.0001 FIRE: 13 18:58:14 -2877.689460* 0.0001 FIRE: 14 18:58:14 -2877.689460* 0.0001 FIRE: 15 18:58:14 -2877.689460* 0.0000 FIRE: 16 18:58:14 -2877.689460* 0.0000 FIRE: 17 18:58:14 -2877.689460* 0.0000 FIRE: 18 18:58:14 -2877.689460* 0.0000 FIRE: 19 18:58:14 -2877.689460* 0.0000 FIRE: 20 18:58:14 -2877.689460* 0.0000 Optimization terminated successfully. Current function value: 1.538943 Iterations: 335 Function evaluations: 678 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5389431493558732 Vacancy Formation Energy (unrelaxed): 1.7916382901639736 Unrelaxed Cell Volume: 7530.003854766892 Relaxed Cell Volume: 7521.470122055398 Relaxation Volume: 8.53373271149394 Relaxed Cell Vector: [19.592961930340422, -0.00010818339194594857, 19.592966370865536, 0.0001231980299562653, 0.00010842181240595266, 19.593069081473192] Unrelaxed Cell Vector: [19.600405946373932, 0.0, 19.600405946373932, 0.0, 0.0, 19.600405946373932] Relaxed Cell: [[ 1.95929619e+01 0.00000000e+00 0.00000000e+00] [-1.08183392e-04 1.95929664e+01 0.00000000e+00] [ 1.23198030e-04 1.08421812e-04 1.95930691e+01]] Unrelaxed Cell: [[19.60040595 0. 0. ] [ 0. 19.60040595 0. ] [ 0. 0. 19.60040595]] Supercell Size: 6 Unrelaxed Cell: [[23.52048714 0. 0. ] [ 0. 23.52048714 0. ] [ 0. 0. 23.52048714]] Unrelaxed Cell Vector: [23.52048713564872, 0.0, 23.52048713564872, 0.0, 0.0, 23.52048713564872] Unrelaxed Cell Energy: -4985.277320017705 Energy of Unrelaxed Cell With Vacancy: -4985.277320017705 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:24 -4977.715685* 0.5473 FIRE: 1 18:58:24 -4977.741648* 0.5016 FIRE: 2 18:58:24 -4977.793784* 0.4122 FIRE: 3 18:58:24 -4977.857299* 0.2852 FIRE: 4 18:58:24 -4977.904680* 0.1316 FIRE: 5 18:58:24 -4977.925670* 0.0977 FIRE: 6 18:58:24 -4977.921858* 0.1608 FIRE: 7 18:58:24 -4977.922778* 0.1558 FIRE: 8 18:58:24 -4977.924916* 0.1462 FIRE: 9 18:58:24 -4977.927630* 0.1320 FIRE: 10 18:58:24 -4977.931441* 0.1138 FIRE: 11 18:58:24 -4977.935710* 0.0921 FIRE: 12 18:58:24 -4977.939659* 0.0677 FIRE: 13 18:58:24 -4977.942345* 0.0414 FIRE: 14 18:58:24 -4977.945015* 0.0206 FIRE: 15 18:58:24 -4977.946187* 0.0197 FIRE: 16 18:58:24 -4977.946099* 0.0481 FIRE: 17 18:58:24 -4977.946158* 0.0475 FIRE: 18 18:58:24 -4977.946272* 0.0463 FIRE: 19 18:58:24 -4977.946436* 0.0444 FIRE: 20 18:58:24 -4977.946642* 0.0421 FIRE: 21 18:58:24 -4977.946881* 0.0392 FIRE: 22 18:58:24 -4977.947142* 0.0358 FIRE: 23 18:58:24 -4977.947265* 0.0320 FIRE: 24 18:58:24 -4977.947564* 0.0274 FIRE: 25 18:58:24 -4977.948024* 0.0219 FIRE: 26 18:58:24 -4977.948625* 0.0155 FIRE: 27 18:58:24 -4977.949198* 0.0084 FIRE: 28 18:58:24 -4977.950020* 0.0087 FIRE: 29 18:58:24 -4977.950428* 0.0109 FIRE: 30 18:58:24 -4977.950741* 0.0123 FIRE: 31 18:58:24 -4977.950995* 0.0165 FIRE: 32 18:58:24 -4977.951220* 0.0182 FIRE: 33 18:58:24 -4977.951706* 0.0167 FIRE: 34 18:58:24 -4977.952242* 0.0119 FIRE: 35 18:58:24 -4977.952647* 0.0039 FIRE: 36 18:58:24 -4977.952650* 0.0038 FIRE: 37 18:58:24 -4977.952656* 0.0037 FIRE: 38 18:58:24 -4977.952739* 0.0035 FIRE: 39 18:58:24 -4977.952749* 0.0032 FIRE: 40 18:58:24 -4977.952760* 0.0029 FIRE: 41 18:58:24 -4977.952771* 0.0025 FIRE: 42 18:58:24 -4977.952780* 0.0020 FIRE: 43 18:58:24 -4977.952789* 0.0015 FIRE: 44 18:58:24 -4977.952795* 0.0010 FIRE: 45 18:58:24 -4977.952801* 0.0011 FIRE: 46 18:58:24 -4977.952656* 0.0012 FIRE: 47 18:58:24 -4977.952954* 0.0013 FIRE: 48 18:58:25 -4977.952956* 0.0018 FIRE: 49 18:58:25 -4977.952956* 0.0017 FIRE: 50 18:58:25 -4977.952956* 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: 1.543581 Iterations: 290 Function evaluations: 564 Current VFE: 1.5435808270631242 Energy of Supercell: -4985.277320017705 Unrelaxed Cell Volume: 13011.846661037176 Current Relaxed Cell Volume: 13001.479790727868 Current Relaxation Volume: 10.36687030930807 Current Cell: [[ 2.35147627e+01 0.00000000e+00 0.00000000e+00] [ 3.02317922e-05 2.35139505e+01 0.00000000e+00] [ 1.30725688e-04 -5.08925491e-05 2.35140039e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:39 -4977.963742* 0.0023 FIRE: 1 18:58:40 -4977.963731* 0.0021 FIRE: 2 18:58:40 -4977.963721* 0.0017 FIRE: 3 18:58:40 -4977.963686* 0.0011 FIRE: 4 18:58:40 -4977.963688* 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543584 Iterations: 278 Function evaluations: 543 Current VFE: 1.5435842912775115 Energy of Supercell: -4985.277320017705 Unrelaxed Cell Volume: 13011.846661037176 Current Relaxed Cell Volume: 13001.409434283876 Current Relaxation Volume: 10.43722675329991 Current Cell: [[ 2.35145853e+01 0.00000000e+00 0.00000000e+00] [ 3.03358041e-05 2.35139750e+01 0.00000000e+00] [ 1.29741612e-04 -5.11710189e-05 2.35140295e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:45 -4977.963739* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543584 Iterations: 230 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:50 -4977.963739* 0.0004 FIRE: 1 18:58:50 -4977.963708* 0.0004 FIRE: 2 18:58:50 -4977.963678* 0.0003 FIRE: 3 18:58:50 -4977.963641* 0.0002 FIRE: 4 18:58:50 -4977.963635* 0.0001 FIRE: 5 18:58:50 -4977.963592* 0.0001 FIRE: 6 18:58:50 -4977.963568* 0.0001 FIRE: 7 18:58:51 -4977.963531* 0.0001 FIRE: 8 18:58:51 -4977.963531* 0.0001 FIRE: 9 18:58:51 -4977.963519* 0.0001 FIRE: 10 18:58:51 -4977.963519* 0.0001 FIRE: 11 18:58:51 -4977.963519* 0.0001 FIRE: 12 18:58:51 -4977.963519* 0.0001 FIRE: 13 18:58:51 -4977.963519* 0.0001 FIRE: 14 18:58:51 -4977.963519* 0.0001 FIRE: 15 18:58:51 -4977.963519* 0.0001 FIRE: 16 18:58:51 -4977.963519* 0.0000 FIRE: 17 18:58:51 -4977.963519* 0.0000 FIRE: 18 18:58:51 -4977.963519* 0.0000 FIRE: 19 18:58:51 -4977.963519* 0.0000 FIRE: 20 18:58:51 -4977.963519* 0.0000 Optimization terminated successfully. Current function value: 1.543604 Iterations: 333 Function evaluations: 671 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.543603925260868 Vacancy Formation Energy (unrelaxed): 1.791638290172159 Unrelaxed Cell Volume: 13011.846661037176 Relaxed Cell Volume: 13001.409434283876 Relaxation Volume: 10.43722675329991 Relaxed Cell Vector: [23.514764644043442, 3.080949563469751e-05, 23.514847390126683, 0.00013149808769318954, -5.159176435686667e-05, 23.51230257428395] Unrelaxed Cell Vector: [23.52048713564872, 0.0, 23.52048713564872, 0.0, 0.0, 23.52048713564872] Relaxed Cell: [[ 2.35147646e+01 0.00000000e+00 0.00000000e+00] [ 3.08094956e-05 2.35148474e+01 0.00000000e+00] [ 1.31498088e-04 -5.15917644e-05 2.35123026e+01]] Unrelaxed Cell: [[23.52048714 0. 0. ] [ 0. 23.52048714 0. ] [ 0. 0. 23.52048714]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7916382901607903, 1.7916382901639736, 1.791638290172159] Formation Energy By Size: [1.5347682656445158, 1.5389431493558732, 1.543603925260868] Relaxation Volume By Size: [7.0952625654904296, 8.53373271149394, 10.43722675329991] [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: [1.79163829 1.79163829] Fitting Results: (array([ 1.79163829e+00, -4.17469575e-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: [1.53476827 1.53894315] Fitting Results: (array([ 1.54332336, -0.54752573]), 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: [7.09526257 8.53373271] Fitting Results: (array([ 10.04294729, -188.65182243]), 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: [1.79163829 1.79163829] Fitting Results: (array([ 1.79163829e+00, -2.42885712e-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: [1.53894315 1.54360393] Fitting Results: (array([ 1.55000609, -1.38286758]), 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: [ 8.53373271 10.43722675] Fitting Results: (array([ 13.05191637, -564.77295746]), 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: [1.79163829 1.79163829 1.79163829] Fitting Results: (array([ 1.79163829e+00, -9.28925850e-10]), array([1.40302242e-23]), 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: [1.53476827 1.53894315 1.54360393] Fitting Results: (array([ 1.5462625 , -0.75995144]), array([2.42047503e-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: [ 7.09526257 8.53373271 10.43722675] Fitting Results: (array([ 11.36632504, -284.29865065]), array([0.49071305]), 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: [1.79163829 1.79163829 1.79163829] Fitting Results: (array([ 1.79163829e+00, -1.11511638e-08, 3.54880189e-08]), 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: [1.53476827 1.53894315 1.54360393] Fitting Results: (array([ 1.55540539, -5.00579494, 14.74007706]), 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: [ 7.09526257 8.53373271 10.43722675] Fitting Results: (array([ 15.48300397, -2196.03273791, 6636.86915146]), 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: [1.79163829 1.79163829 1.79163829] Fitting Results: (array([ 1.79163829e+00, -6.32427831e-09, 6.85985601e-08]), 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: [1.53476827 1.53894315 1.54360393] Fitting Results: (array([ 1.55383294, -3.00093061, 28.49266015]), 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: [ 7.09526257 8.53373271 10.43722675] Fitting Results: (array([ 14.77499574, -1293.32224419, 12829.10913425]), 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: [1.79163829 1.79163829 1.79163829] Fitting Results: (array([ 1.79163829e+00, -4.73873055e-09, 1.82909548e-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: [1.53476827 1.53894315 1.54360393] Fitting Results: (array([ 1.55281987, -2.3423676 , 75.9721424 ]), 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: [ 7.09526257 8.53373271 10.43722675] Fitting Results: (array([ 1.43188507e+01, -9.96797571e+02, 3.42072274e+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: [[1.7916382901673122, 1.7916382901834038], [1.7916382901743897], [1.791638290196403], [1.7916382901926176], [1.7916382901901768]] Formation Energy Fits By Size: [[1.5433233552169683, 1.5500060899655315], [1.546262495569675], [1.5554053855901975], [1.553832942977083], [1.5528198730175566]] Relaxation Volume Fits By Size: [[10.042947290907453, 13.051916371165255], [11.366325036183582], [15.483003972433119], [14.774995742066011], [14.318850720747484]] [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" 1.7916382901834038 "source-unit" "eV" "source-std-uncert-value" 1.963398335647501e-05 } "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" 3.9200811892747867 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200811892747867 "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" 5.769996898170864 "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" 3.9200811892747867 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200811892747867 "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" 1.5500060899655315 "source-unit" "eV" "source-std-uncert-value" 0.0053993313230288045 } "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" 3.9200811892747867 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200811892747867 "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" 5.769996898170864 "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" 3.9200811892747867 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200811892747867 "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" 13.051916371165255 "source-unit" "angstrom^3" "source-std-uncert-value" 2.4595928139595 } "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" 3.9200811892747867 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200811892747867 "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" ] } } ]