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: Mo bcc EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mo__MO_230319944007_000 [3.150138273835182] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.75069137 0. 0. ] [ 0. 15.75069137 0. ] [ 0. 0. 15.75069137]] Unrelaxed Cell Vector: [15.750691369175911, 0.0, 15.750691369175911, 0.0, 0.0, 15.750691369175911] Unrelaxed Cell Energy: -1702.5008673375203 Energy of Unrelaxed Cell With Vacancy: -1702.5008673375203 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -1692.526264* 0.5328 FIRE: 1 13:40:26 -1692.562948* 0.4854 FIRE: 2 13:40:26 -1692.622189* 0.3938 FIRE: 3 13:40:26 -1692.681929* 0.2657 FIRE: 4 13:40:26 -1692.721666* 0.1142 FIRE: 5 13:40:26 -1692.731249* 0.0842 FIRE: 6 13:40:26 -1692.731730* 0.0811 FIRE: 7 13:40:26 -1692.732608* 0.0749 FIRE: 8 13:40:26 -1692.733729* 0.0659 FIRE: 9 13:40:26 -1692.734903* 0.0544 FIRE: 10 13:40:26 -1692.735936* 0.0408 FIRE: 11 13:40:26 -1692.736674* 0.0256 FIRE: 12 13:40:26 -1692.737036* 0.0124 FIRE: 13 13:40:26 -1692.737047* 0.0186 FIRE: 14 13:40:26 -1692.737057* 0.0184 FIRE: 15 13:40:26 -1692.737076* 0.0178 FIRE: 16 13:40:26 -1692.737103* 0.0170 FIRE: 17 13:40:26 -1692.737136* 0.0159 FIRE: 18 13:40:26 -1692.737174* 0.0146 FIRE: 19 13:40:26 -1692.737213* 0.0131 FIRE: 20 13:40:26 -1692.737252* 0.0114 FIRE: 21 13:40:26 -1692.737292* 0.0093 FIRE: 22 13:40:26 -1692.737328* 0.0069 FIRE: 23 13:40:26 -1692.737356* 0.0041 FIRE: 24 13:40:26 -1692.737369* 0.0048 FIRE: 25 13:40:26 -1692.737368* 0.0076 FIRE: 26 13:40:26 -1692.737368* 0.0075 FIRE: 27 13:40:26 -1692.737369* 0.0074 FIRE: 28 13:40:26 -1692.737370* 0.0071 FIRE: 29 13:40:26 -1692.737372* 0.0068 FIRE: 30 13:40:26 -1692.737373* 0.0064 FIRE: 31 13:40:26 -1692.737375* 0.0060 FIRE: 32 13:40:26 -1692.737377* 0.0055 FIRE: 33 13:40:26 -1692.737380* 0.0048 FIRE: 34 13:40:26 -1692.737382* 0.0041 FIRE: 35 13:40:26 -1692.737384* 0.0032 FIRE: 36 13:40:26 -1692.737387* 0.0021 FIRE: 37 13:40:26 -1692.737388* 0.0015 FIRE: 38 13:40:26 -1692.737389* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953015 Iterations: 494 Function evaluations: 856 Current VFE: 2.953015068057539 Energy of Supercell: -1702.5008673375203 Unrelaxed Cell Volume: 3907.4989058840197 Current Relaxed Cell Volume: 3906.0123831976334 Current Relaxation Volume: 1.4865226863862517 Current Cell: [[ 1.57486940e+01 0.00000000e+00 0.00000000e+00] [-1.47115080e-06 1.57486935e+01 0.00000000e+00] [ 4.33824599e-07 2.29949993e-07 1.57486938e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:31 -1692.737849* 0.0015 FIRE: 1 13:40:31 -1692.737850* 0.0013 FIRE: 2 13:40:31 -1692.737851* 0.0010 FIRE: 3 13:40:31 -1692.737852* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953011 Iterations: 133 Function evaluations: 315 Current VFE: 2.9530114003791823 Energy of Supercell: -1702.5008673375203 Unrelaxed Cell Volume: 3907.4989058840197 Current Relaxed Cell Volume: 3906.009059886218 Current Relaxation Volume: 1.4898459978016945 Current Cell: [[ 1.57486892e+01 0.00000000e+00 0.00000000e+00] [-1.45396181e-06 1.57486895e+01 0.00000000e+00] [ 4.42644377e-07 2.32268890e-07 1.57486892e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:33 -1692.737852* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953011 Iterations: 102 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:34 -1692.737852* 0.0009 FIRE: 1 13:40:34 -1692.737853* 0.0008 FIRE: 2 13:40:34 -1692.737853* 0.0007 FIRE: 3 13:40:34 -1692.737854* 0.0005 FIRE: 4 13:40:34 -1692.737854* 0.0003 FIRE: 5 13:40:34 -1692.737854* 0.0001 FIRE: 6 13:40:34 -1692.737854* 0.0002 FIRE: 7 13:40:34 -1692.737854* 0.0002 FIRE: 8 13:40:34 -1692.737854* 0.0002 FIRE: 9 13:40:34 -1692.737854* 0.0001 FIRE: 10 13:40:34 -1692.737854* 0.0001 FIRE: 11 13:40:34 -1692.737854* 0.0001 FIRE: 12 13:40:34 -1692.737854* 0.0001 FIRE: 13 13:40:34 -1692.737854* 0.0001 FIRE: 14 13:40:34 -1692.737854* 0.0000 FIRE: 15 13:40:34 -1692.737854* 0.0000 FIRE: 16 13:40:34 -1692.737854* 0.0000 FIRE: 17 13:40:34 -1692.737854* 0.0000 FIRE: 18 13:40:34 -1692.737854* 0.0000 FIRE: 19 13:40:34 -1692.737854* 0.0000 FIRE: 20 13:40:34 -1692.737854* 0.0000 Optimization terminated successfully. Current function value: 2.953010 Iterations: 200 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.953009650649392 Vacancy Formation Energy (unrelaxed): 3.1645995553390094 Unrelaxed Cell Volume: 3907.4989058840197 Relaxed Cell Volume: 3906.009059886218 Relaxation Volume: 1.4898459978016945 Relaxed Cell Vector: [15.74868539351501, -1.4725286080376674e-06, 15.748685832731628, 4.33829083423942e-07, 2.3828294137134328e-07, 15.748685755869905] Unrelaxed Cell Vector: [15.750691369175911, 0.0, 15.750691369175911, 0.0, 0.0, 15.750691369175911] Relaxed Cell: [[ 1.57486854e+01 0.00000000e+00 0.00000000e+00] [-1.47252861e-06 1.57486858e+01 0.00000000e+00] [ 4.33829083e-07 2.38282941e-07 1.57486858e+01]] Unrelaxed Cell: [[15.75069137 0. 0. ] [ 0. 15.75069137 0. ] [ 0. 0. 15.75069137]] Supercell Size: 6 Unrelaxed Cell: [[18.90082964 0. 0. ] [ 0. 18.90082964 0. ] [ 0. 0. 18.90082964]] Unrelaxed Cell Vector: [18.900829643011093, 0.0, 18.900829643011093, 0.0, 0.0, 18.900829643011093] Unrelaxed Cell Energy: -2941.921498759474 Energy of Unrelaxed Cell With Vacancy: -2941.921498759474 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:38 -2931.946896* 0.5328 FIRE: 1 13:40:38 -2931.983580* 0.4854 FIRE: 2 13:40:38 -2932.042821* 0.3938 FIRE: 3 13:40:38 -2932.102567* 0.2657 FIRE: 4 13:40:38 -2932.142376* 0.1143 FIRE: 5 13:40:38 -2932.152293* 0.0871 FIRE: 6 13:40:38 -2932.152805* 0.0831 FIRE: 7 13:40:38 -2932.153742* 0.0753 FIRE: 8 13:40:38 -2932.154942* 0.0657 FIRE: 9 13:40:38 -2932.156205* 0.0542 FIRE: 10 13:40:38 -2932.157328* 0.0406 FIRE: 11 13:40:38 -2932.158144* 0.0254 FIRE: 12 13:40:39 -2932.158569* 0.0136 FIRE: 13 13:40:39 -2932.158625* 0.0201 FIRE: 14 13:40:39 -2932.158636* 0.0198 FIRE: 15 13:40:39 -2932.158657* 0.0193 FIRE: 16 13:40:39 -2932.158688* 0.0184 FIRE: 17 13:40:39 -2932.158726* 0.0173 FIRE: 18 13:40:39 -2932.158770* 0.0160 FIRE: 19 13:40:39 -2932.158816* 0.0144 FIRE: 20 13:40:39 -2932.158863* 0.0126 FIRE: 21 13:40:39 -2932.158912* 0.0105 FIRE: 22 13:40:39 -2932.158959* 0.0080 FIRE: 23 13:40:39 -2932.159001* 0.0052 FIRE: 24 13:40:39 -2932.159031* 0.0051 FIRE: 25 13:40:39 -2932.159046* 0.0076 FIRE: 26 13:40:39 -2932.159049* 0.0094 FIRE: 27 13:40:39 -2932.159050* 0.0092 FIRE: 28 13:40:39 -2932.159052* 0.0090 FIRE: 29 13:40:39 -2932.159055* 0.0087 FIRE: 30 13:40:39 -2932.159059* 0.0083 FIRE: 31 13:40:39 -2932.159064* 0.0078 FIRE: 32 13:40:39 -2932.159068* 0.0072 FIRE: 33 13:40:39 -2932.159073* 0.0066 FIRE: 34 13:40:39 -2932.159079* 0.0058 FIRE: 35 13:40:39 -2932.159085* 0.0048 FIRE: 36 13:40:39 -2932.159091* 0.0037 FIRE: 37 13:40:39 -2932.159096* 0.0025 FIRE: 38 13:40:39 -2932.159100* 0.0017 FIRE: 39 13:40:39 -2932.159103* 0.0017 FIRE: 40 13:40:39 -2932.159105* 0.0023 FIRE: 41 13:40:39 -2932.159106* 0.0026 FIRE: 42 13:40:39 -2932.159108* 0.0031 FIRE: 43 13:40:39 -2932.159110* 0.0031 FIRE: 44 13:40:39 -2932.159112* 0.0026 FIRE: 45 13:40:39 -2932.159113* 0.0016 FIRE: 46 13:40:39 -2932.159113* 0.0016 FIRE: 47 13:40:39 -2932.159114* 0.0015 FIRE: 48 13:40:39 -2932.159114* 0.0014 FIRE: 49 13:40:39 -2932.159114* 0.0013 FIRE: 50 13:40:39 -2932.159114* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952119 Iterations: 342 Function evaluations: 619 Current VFE: 2.952118646849158 Energy of Supercell: -2941.921498759474 Unrelaxed Cell Volume: 6752.158109367591 Current Relaxed Cell Volume: 6750.685349541479 Current Relaxation Volume: 1.4727598261124513 Current Cell: [[ 1.88994539e+01 0.00000000e+00 0.00000000e+00] [-1.04163047e-05 1.88994564e+01 0.00000000e+00] [ 3.36830966e-05 3.23013997e-05 1.88994557e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:43 -2932.159377* 0.0014 FIRE: 1 13:40:43 -2932.159377* 0.0011 FIRE: 2 13:40:43 -2932.159378* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952117 Iterations: 213 Function evaluations: 433 Current VFE: 2.9521174267902097 Energy of Supercell: -2941.921498759474 Unrelaxed Cell Volume: 6752.158109367591 Current Relaxed Cell Volume: 6750.68398932588 Current Relaxation Volume: 1.4741200417111031 Current Cell: [[ 1.88994549e+01 0.00000000e+00 0.00000000e+00] [-1.82484322e-05 1.88994536e+01 0.00000000e+00] [ 4.37766848e-06 2.72649972e-06 1.88994537e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:47 -2932.159378* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952117 Iterations: 214 Function evaluations: 410 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:50 -2932.159378* 0.0009 FIRE: 1 13:40:50 -2932.159378* 0.0008 FIRE: 2 13:40:50 -2932.159378* 0.0007 FIRE: 3 13:40:50 -2932.159379* 0.0005 FIRE: 4 13:40:50 -2932.159379* 0.0003 FIRE: 5 13:40:50 -2932.159379* 0.0003 FIRE: 6 13:40:50 -2932.159379* 0.0004 FIRE: 7 13:40:50 -2932.159379* 0.0004 FIRE: 8 13:40:50 -2932.159379* 0.0003 FIRE: 9 13:40:50 -2932.159379* 0.0003 FIRE: 10 13:40:50 -2932.159379* 0.0002 FIRE: 11 13:40:50 -2932.159379* 0.0002 FIRE: 12 13:40:50 -2932.159379* 0.0001 FIRE: 13 13:40:50 -2932.159379* 0.0000 FIRE: 14 13:40:50 -2932.159379* 0.0000 FIRE: 15 13:40:50 -2932.159379* 0.0000 FIRE: 16 13:40:50 -2932.159379* 0.0000 FIRE: 17 13:40:50 -2932.159379* 0.0000 FIRE: 18 13:40:50 -2932.159379* 0.0000 FIRE: 19 13:40:50 -2932.159379* 0.0000 FIRE: 20 13:40:50 -2932.159379* 0.0000 Optimization terminated successfully. Current function value: 2.952116 Iterations: 239 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.952115976506775 Vacancy Formation Energy (unrelaxed): 3.164599555341738 Unrelaxed Cell Volume: 6752.158109367591 Relaxed Cell Volume: 6750.68398932588 Relaxation Volume: 1.4741200417111031 Relaxed Cell Vector: [18.89945106628551, -4.5474460759454396e-07, 18.899451441416527, 7.224009520980422e-06, 2.4638274753446923e-06, 18.899451649554372] Unrelaxed Cell Vector: [18.900829643011093, 0.0, 18.900829643011093, 0.0, 0.0, 18.900829643011093] Relaxed Cell: [[ 1.88994511e+01 0.00000000e+00 0.00000000e+00] [-4.54744608e-07 1.88994514e+01 0.00000000e+00] [ 7.22400952e-06 2.46382748e-06 1.88994516e+01]] Unrelaxed Cell: [[18.90082964 0. 0. ] [ 0. 18.90082964 0. ] [ 0. 0. 18.90082964]] Supercell Size: 7 Unrelaxed Cell: [[22.05096792 0. 0. ] [ 0. 22.05096792 0. ] [ 0. 0. 22.05096792]] Unrelaxed Cell Vector: [22.050967916846275, 0.0, 22.050967916846275, 0.0, 0.0, 22.050967916846275] Unrelaxed Cell Energy: -4671.662379975648 Energy of Unrelaxed Cell With Vacancy: -4671.662379975648 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:54 -4661.687777* 0.5328 FIRE: 1 13:40:54 -4661.724461* 0.4854 FIRE: 2 13:40:54 -4661.783702* 0.3938 FIRE: 3 13:40:54 -4661.843448* 0.2657 FIRE: 4 13:40:54 -4661.883259* 0.1143 FIRE: 5 13:40:54 -4661.893197* 0.0876 FIRE: 6 13:40:54 -4661.893714* 0.0837 FIRE: 7 13:40:54 -4661.894659* 0.0761 FIRE: 8 13:40:54 -4661.895873* 0.0657 FIRE: 9 13:40:54 -4661.897155* 0.0542 FIRE: 10 13:40:54 -4661.898300* 0.0406 FIRE: 11 13:40:54 -4661.899144* 0.0254 FIRE: 12 13:40:54 -4661.899598* 0.0137 FIRE: 13 13:40:54 -4661.899685* 0.0203 FIRE: 14 13:40:54 -4661.899696* 0.0200 FIRE: 15 13:40:54 -4661.899718* 0.0194 FIRE: 16 13:40:54 -4661.899750* 0.0186 FIRE: 17 13:40:54 -4661.899789* 0.0175 FIRE: 18 13:40:54 -4661.899834* 0.0162 FIRE: 19 13:40:54 -4661.899882* 0.0146 FIRE: 20 13:40:54 -4661.899931* 0.0129 FIRE: 21 13:40:54 -4661.899983* 0.0108 FIRE: 22 13:40:54 -4661.900035* 0.0083 FIRE: 23 13:40:54 -4661.900083* 0.0055 FIRE: 24 13:40:54 -4661.900120* 0.0060 FIRE: 25 13:40:54 -4661.900145* 0.0082 FIRE: 26 13:40:54 -4661.900159* 0.0096 FIRE: 27 13:40:54 -4661.900169* 0.0099 FIRE: 28 13:40:54 -4661.900180* 0.0090 FIRE: 29 13:40:54 -4661.900198* 0.0072 FIRE: 30 13:40:54 -4661.900220* 0.0062 FIRE: 31 13:40:54 -4661.900233* 0.0041 FIRE: 32 13:40:54 -4661.900235* 0.0040 FIRE: 33 13:40:54 -4661.900237* 0.0038 FIRE: 34 13:40:54 -4661.900240* 0.0036 FIRE: 35 13:40:54 -4661.900244* 0.0032 FIRE: 36 13:40:54 -4661.900248* 0.0028 FIRE: 37 13:40:54 -4661.900251* 0.0023 FIRE: 38 13:40:54 -4661.900255* 0.0018 FIRE: 39 13:40:54 -4661.900258* 0.0016 FIRE: 40 13:40:54 -4661.900261* 0.0015 FIRE: 41 13:40:54 -4661.900263* 0.0013 FIRE: 42 13:40:54 -4661.900263* 0.0014 FIRE: 43 13:40:54 -4661.900263* 0.0014 FIRE: 44 13:40:54 -4661.900263* 0.0014 FIRE: 45 13:40:54 -4661.900264* 0.0013 FIRE: 46 13:40:54 -4661.900264* 0.0012 FIRE: 47 13:40:54 -4661.900264* 0.0012 FIRE: 48 13:40:54 -4661.900264* 0.0010 FIRE: 49 13:40:54 -4661.900265* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951947 Iterations: 239 Function evaluations: 481 Current VFE: 2.9519474591943435 Energy of Supercell: -4671.662379975648 Unrelaxed Cell Volume: 10722.17699774576 Current Relaxed Cell Volume: 10720.708547177952 Current Relaxation Volume: 1.468450567808759 Current Cell: [[2.20499624e+01 0.00000000e+00 0.00000000e+00] [2.93819318e-05 2.20499603e+01 0.00000000e+00] [2.04188032e-05 2.07504538e-05 2.20499609e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:59 -4661.900429* 0.0011 FIRE: 1 13:40:59 -4661.900429* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951947 Iterations: 200 Function evaluations: 409 Current VFE: 2.9519470698187433 Energy of Supercell: -4671.662379975648 Unrelaxed Cell Volume: 10722.17699774576 Current Relaxed Cell Volume: 10720.708167121125 Current Relaxation Volume: 1.4688306246353022 Current Cell: [[ 2.20499608e+01 0.00000000e+00 0.00000000e+00] [-4.25392107e-07 2.20499611e+01 0.00000000e+00] [-1.46430743e-06 1.20895792e-06 2.20499609e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:02 -4661.900429* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951947 Iterations: 95 Function evaluations: 243 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:05 -4661.900429* 0.0009 FIRE: 1 13:41:05 -4661.900430* 0.0007 FIRE: 2 13:41:05 -4661.900430* 0.0006 FIRE: 3 13:41:05 -4661.900430* 0.0004 FIRE: 4 13:41:05 -4661.900431* 0.0003 FIRE: 5 13:41:05 -4661.900431* 0.0005 FIRE: 6 13:41:05 -4661.900431* 0.0005 FIRE: 7 13:41:05 -4661.900431* 0.0004 FIRE: 8 13:41:05 -4661.900431* 0.0004 FIRE: 9 13:41:05 -4661.900431* 0.0003 FIRE: 10 13:41:05 -4661.900431* 0.0002 FIRE: 11 13:41:05 -4661.900431* 0.0001 FIRE: 12 13:41:05 -4661.900431* 0.0001 FIRE: 13 13:41:05 -4661.900431* 0.0001 FIRE: 14 13:41:05 -4661.900431* 0.0002 FIRE: 15 13:41:05 -4661.900431* 0.0002 FIRE: 16 13:41:05 -4661.900431* 0.0002 FIRE: 17 13:41:05 -4661.900431* 0.0002 FIRE: 18 13:41:05 -4661.900431* 0.0002 FIRE: 19 13:41:05 -4661.900431* 0.0001 FIRE: 20 13:41:05 -4661.900431* 0.0001 Optimization terminated successfully. Current function value: 2.951946 Iterations: 194 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.9519455293238934 Vacancy Formation Energy (unrelaxed): 3.1645995553635657 Unrelaxed Cell Volume: 10722.17699774576 Relaxed Cell Volume: 10720.708167121125 Relaxation Volume: 1.4688306246353022 Relaxed Cell Vector: [22.0499588459367, -4.4180209473006074e-07, 22.04995958868856, -1.4809236110224913e-06, 1.2533548333187682e-06, 22.04995931295872] Unrelaxed Cell Vector: [22.050967916846275, 0.0, 22.050967916846275, 0.0, 0.0, 22.050967916846275] Relaxed Cell: [[ 2.20499588e+01 0.00000000e+00 0.00000000e+00] [-4.41802095e-07 2.20499596e+01 0.00000000e+00] [-1.48092361e-06 1.25335483e-06 2.20499593e+01]] Unrelaxed Cell: [[22.05096792 0. 0. ] [ 0. 22.05096792 0. ] [ 0. 0. 22.05096792]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.1645995553390094, 3.164599555341738, 3.1645995553635657] Formation Energy By Size: [2.953009650649392, 2.952115976506775, 2.9519455293238934] Relaxation Volume By Size: [1.4898459978016945, 1.4741200417111031, 1.4688306246353022] [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: [3.16459956 3.16459956] Fitting Results: (array([ 3.16459956e+00, -8.09650095e-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: [2.95300965 2.95211598] Fitting Results: (array([2.9508884 , 0.26515606]), 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: [1.489846 1.47412004] Fitting Results: (array([1.45251845, 4.66594302]), 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: [3.16459956 3.16459956] Fitting Results: (array([ 3.16459956e+00, -1.27338332e-08]), 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: [2.95211598 2.95194553] Fitting Results: (array([2.95165563, 0.09943379]), 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: [1.47412004 1.46883062] Fitting Results: (array([1.45983445, 3.08568766]), 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: [3.16459956 3.16459956 3.16459956] Fitting Results: (array([ 3.16459956e+00, -4.27083918e-09]), array([1.18200775e-22]), 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: [2.95300965 2.95211598 2.95194553] Fitting Results: (array([2.95123235, 0.21705285]), array([2.28317148e-08]), 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: [1.489846 1.47412004 1.46883062] Fitting Results: (array([1.4557982 , 4.20725179]), array([2.07601882e-06]), 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: [3.16459956 3.16459956 3.16459956] Fitting Results: (array([ 3.16459956e+00, -7.66854119e-08, 3.08704328e-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: [2.95300965 2.95211598 2.95194553] Fitting Results: (array([ 2.95245999, -0.78938063, 4.29043988]), 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: [1.489846 1.47412004 1.46883062] Fitting Results: (array([ 1.46750445, -5.38965891, 40.91176343]), 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: [3.16459956 3.16459956 3.16459956] Fitting Results: (array([ 3.16459956e+00, -4.19067464e-08, 7.23682094e-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: [2.95300965 2.95211598 2.95194553] Fitting Results: (array([ 2.95223928, -0.30601917, 10.05789112]), 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: [1.489846 1.47412004 1.46883062] Fitting Results: (array([ 1.46539982, -0.78053489, 95.90766292]), 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: [3.16459956 3.16459956 3.16459956] Fitting Results: (array([ 3.16459956e+00, -3.04280271e-08, 2.34514354e-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: [2.95300965 2.95211598 2.95194553] Fitting Results: (array([ 2.95209556, -0.14648543, 32.59331496]), 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: [1.489846 1.47412004 1.46883062] Fitting Results: (array([ 1.4640294 , 0.74070925, 310.79563557]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.1645995553454864, 3.1645995554006907], [3.164599555370235], [3.1645995554585644], [3.1645995554426842], [3.1645995554323454]] Formation Energy Fits By Size: [[2.95088840213505, 2.951655634902615], [2.9512323507217495], [2.952459991836351], [2.95223927884265], [2.952095561948238]] Relaxation Volume Fits By Size: [[1.4525184536745765, 1.4598344507111056], [1.4557981973812952], [1.4675044476042403], [1.4653998247621198], [1.4640294031403085]] [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" 3.1645995554006907 "source-unit" "eV" "source-std-uncert-value" 1.5404948509924787e-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" 3.150138273835182 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138273835182 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.810003469350139 "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" 3.150138273835182 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150138273835182 "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" [ "Mo" ] } } { "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" 2.951655634902615 "source-unit" "eV" "source-std-uncert-value" 0.0008043584089032989 } "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" 3.150138273835182 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138273835182 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.810003469350139 "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" 3.150138273835182 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150138273835182 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4598344507111056 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008061414555941955 } "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" 3.150138273835182 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138273835182 "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" [ "Mo" ] } } ]