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: Cu fcc EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 [3.5878697186708446] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.35147887 0. 0. ] [ 0. 14.35147887 0. ] [ 0. 0. 14.35147887]] Unrelaxed Cell Vector: [14.351478874683378, 0.0, 14.351478874683378, 0.0, 0.0, 14.351478874683378] Unrelaxed Cell Energy: -901.4825131578478 Energy of Unrelaxed Cell With Vacancy: -901.4825131578478 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:15 -896.749973* 0.1280 FIRE: 1 19:09:15 -896.752036* 0.1191 FIRE: 2 19:09:15 -896.755624* 0.1022 FIRE: 3 19:09:15 -896.759833* 0.0785 FIRE: 4 19:09:15 -896.763672* 0.0501 FIRE: 5 19:09:15 -896.766385* 0.0249 FIRE: 6 19:09:15 -896.767712* 0.0243 FIRE: 7 19:09:15 -896.767965* 0.0305 FIRE: 8 19:09:15 -896.768035* 0.0297 FIRE: 9 19:09:15 -896.768169* 0.0281 FIRE: 10 19:09:15 -896.768356* 0.0258 FIRE: 11 19:09:15 -896.768580* 0.0228 FIRE: 12 19:09:15 -896.768823* 0.0192 FIRE: 13 19:09:15 -896.769065* 0.0150 FIRE: 14 19:09:15 -896.769290* 0.0106 FIRE: 15 19:09:15 -896.769499* 0.0079 FIRE: 16 19:09:15 -896.769670* 0.0074 FIRE: 17 19:09:15 -896.769782* 0.0067 FIRE: 18 19:09:15 -896.769834* 0.0115 FIRE: 19 19:09:15 -896.769847* 0.0153 FIRE: 20 19:09:15 -896.769854* 0.0151 FIRE: 21 19:09:15 -896.769867* 0.0146 FIRE: 22 19:09:15 -896.769885* 0.0140 FIRE: 23 19:09:15 -896.769908* 0.0132 FIRE: 24 19:09:15 -896.769935* 0.0122 FIRE: 25 19:09:15 -896.769963* 0.0110 FIRE: 26 19:09:15 -896.769991* 0.0097 FIRE: 27 19:09:15 -896.770020* 0.0081 FIRE: 28 19:09:15 -896.770049* 0.0062 FIRE: 29 19:09:15 -896.770074* 0.0041 FIRE: 30 19:09:15 -896.770092* 0.0023 FIRE: 31 19:09:15 -896.770104* 0.0030 FIRE: 32 19:09:15 -896.770109* 0.0034 FIRE: 33 19:09:15 -896.770113* 0.0043 FIRE: 34 19:09:15 -896.770114* 0.0042 FIRE: 35 19:09:15 -896.770117* 0.0041 FIRE: 36 19:09:15 -896.770120* 0.0039 FIRE: 37 19:09:16 -896.770123* 0.0036 FIRE: 38 19:09:16 -896.770128* 0.0032 FIRE: 39 19:09:16 -896.770132* 0.0028 FIRE: 40 19:09:16 -896.770137* 0.0023 FIRE: 41 19:09:16 -896.770142* 0.0019 FIRE: 42 19:09:16 -896.770146* 0.0014 FIRE: 43 19:09:16 -896.770150* 0.0011 FIRE: 44 19:09:16 -896.770153* 0.0011 FIRE: 45 19:09:16 -896.770155* 0.0013 FIRE: 46 19:09:16 -896.770156* 0.0020 FIRE: 47 19:09:16 -896.770156* 0.0019 FIRE: 48 19:09:16 -896.770156* 0.0019 FIRE: 49 19:09:16 -896.770156* 0.0018 FIRE: 50 19:09:16 -896.770157* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190314 Iterations: 483 Function evaluations: 850 Current VFE: 1.1903144159243766 Energy of Supercell: -901.4825131578478 Unrelaxed Cell Volume: 2955.9015698725752 Current Relaxed Cell Volume: 2953.856680690787 Current Relaxation Volume: 2.0448891817882213 Current Cell: [[1.43481684e+01 0.00000000e+00 0.00000000e+00] [1.35693312e-07 1.43481687e+01 0.00000000e+00] [5.69188992e-08 1.91655679e-07 1.43481689e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:42 -896.770783* 0.0029 FIRE: 1 19:09:42 -896.770784* 0.0027 FIRE: 2 19:09:42 -896.770786* 0.0022 FIRE: 3 19:09:42 -896.770789* 0.0016 FIRE: 4 19:09:42 -896.770791* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190306 Iterations: 140 Function evaluations: 319 Current VFE: 1.1903059497484492 Energy of Supercell: -901.4825131578478 Unrelaxed Cell Volume: 2955.9015698725752 Current Relaxed Cell Volume: 2953.850667017226 Current Relaxation Volume: 2.05090285534925 Current Cell: [[1.43481588e+01 0.00000000e+00 0.00000000e+00] [1.39245230e-07 1.43481591e+01 0.00000000e+00] [5.70036790e-08 1.90534231e-07 1.43481589e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:54 -896.770791* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190306 Iterations: 110 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:02 -896.770791* 0.0008 FIRE: 1 19:10:02 -896.770791* 0.0008 FIRE: 2 19:10:02 -896.770792* 0.0007 FIRE: 3 19:10:02 -896.770793* 0.0006 FIRE: 4 19:10:02 -896.770793* 0.0005 FIRE: 5 19:10:02 -896.770794* 0.0004 FIRE: 6 19:10:02 -896.770795* 0.0003 FIRE: 7 19:10:02 -896.770796* 0.0003 FIRE: 8 19:10:02 -896.770796* 0.0002 FIRE: 9 19:10:02 -896.770797* 0.0001 FIRE: 10 19:10:02 -896.770797* 0.0001 FIRE: 11 19:10:02 -896.770797* 0.0001 FIRE: 12 19:10:02 -896.770797* 0.0001 FIRE: 13 19:10:03 -896.770797* 0.0001 FIRE: 14 19:10:03 -896.770797* 0.0001 FIRE: 15 19:10:03 -896.770797* 0.0001 FIRE: 16 19:10:03 -896.770797* 0.0001 FIRE: 17 19:10:03 -896.770797* 0.0001 FIRE: 18 19:10:03 -896.770797* 0.0000 FIRE: 19 19:10:03 -896.770797* 0.0000 FIRE: 20 19:10:03 -896.770797* 0.0000 Optimization terminated successfully. Current function value: 1.190300 Iterations: 176 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.190300473115144 Vacancy Formation Energy (unrelaxed): 1.2111239794967332 Unrelaxed Cell Volume: 2955.9015698725752 Relaxed Cell Volume: 2953.850667017226 Relaxation Volume: 2.05090285534925 Relaxed Cell Vector: [14.348150622579364, 1.4264707784426027e-07, 14.348150445938302, 5.73905742898783e-08, 1.9512048729826257e-07, 14.348150449297226] Unrelaxed Cell Vector: [14.351478874683378, 0.0, 14.351478874683378, 0.0, 0.0, 14.351478874683378] Relaxed Cell: [[1.43481506e+01 0.00000000e+00 0.00000000e+00] [1.42647078e-07 1.43481504e+01 0.00000000e+00] [5.73905743e-08 1.95120487e-07 1.43481504e+01]] Unrelaxed Cell: [[14.35147887 0. 0. ] [ 0. 14.35147887 0. ] [ 0. 0. 14.35147887]] Supercell Size: 5 Unrelaxed Cell: [[17.93934859 0. 0. ] [ 0. 17.93934859 0. ] [ 0. 0. 17.93934859]] Unrelaxed Cell Vector: [17.93934859335422, 0.0, 17.93934859335422, 0.0, 0.0, 17.93934859335422] Unrelaxed Cell Energy: -1760.708033511404 Energy of Unrelaxed Cell With Vacancy: -1760.708033511404 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:13 -1755.975493* 0.1280 FIRE: 1 19:10:13 -1755.977556* 0.1191 FIRE: 2 19:10:13 -1755.981145* 0.1022 FIRE: 3 19:10:13 -1755.985353* 0.0785 FIRE: 4 19:10:13 -1755.989193* 0.0501 FIRE: 5 19:10:13 -1755.991905* 0.0249 FIRE: 6 19:10:13 -1755.993233* 0.0243 FIRE: 7 19:10:13 -1755.993486* 0.0305 FIRE: 8 19:10:13 -1755.993556* 0.0297 FIRE: 9 19:10:13 -1755.993691* 0.0281 FIRE: 10 19:10:13 -1755.993878* 0.0258 FIRE: 11 19:10:13 -1755.994102* 0.0228 FIRE: 12 19:10:13 -1755.994345* 0.0192 FIRE: 13 19:10:13 -1755.994589* 0.0150 FIRE: 14 19:10:13 -1755.994815* 0.0106 FIRE: 15 19:10:13 -1755.995027* 0.0079 FIRE: 16 19:10:13 -1755.995203* 0.0075 FIRE: 17 19:10:13 -1755.995325* 0.0068 FIRE: 18 19:10:13 -1755.995395* 0.0115 FIRE: 19 19:10:13 -1755.995436* 0.0153 FIRE: 20 19:10:13 -1755.995483* 0.0173 FIRE: 21 19:10:13 -1755.995562* 0.0169 FIRE: 22 19:10:13 -1755.995675* 0.0138 FIRE: 23 19:10:13 -1755.995786* 0.0082 FIRE: 24 19:10:13 -1755.995840* 0.0043 FIRE: 25 19:10:13 -1755.995846* 0.0042 FIRE: 26 19:10:13 -1755.995858* 0.0039 FIRE: 27 19:10:13 -1755.995874* 0.0035 FIRE: 28 19:10:13 -1755.995892* 0.0030 FIRE: 29 19:10:13 -1755.995909* 0.0024 FIRE: 30 19:10:13 -1755.995925* 0.0019 FIRE: 31 19:10:13 -1755.995936* 0.0013 FIRE: 32 19:10:13 -1755.995945* 0.0011 FIRE: 33 19:10:13 -1755.995949* 0.0015 FIRE: 34 19:10:13 -1755.995950* 0.0017 FIRE: 35 19:10:13 -1755.995950* 0.0016 FIRE: 36 19:10:13 -1755.995951* 0.0016 FIRE: 37 19:10:13 -1755.995952* 0.0015 FIRE: 38 19:10:13 -1755.995953* 0.0014 FIRE: 39 19:10:13 -1755.995954* 0.0012 FIRE: 40 19:10:13 -1755.995955* 0.0010 FIRE: 41 19:10:13 -1755.995956* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190336 Iterations: 410 Function evaluations: 723 Current VFE: 1.1903362150344492 Energy of Supercell: -1760.708033511404 Unrelaxed Cell Volume: 5773.245253657377 Current Relaxed Cell Volume: 5771.189071645623 Current Relaxation Volume: 2.056182011754572 Current Cell: [[ 1.79372183e+01 0.00000000e+00 0.00000000e+00] [-2.75368977e-08 1.79372189e+01 0.00000000e+00] [ 8.31252969e-08 1.28584433e-07 1.79372186e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:34 -1755.996281* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190336 Iterations: 102 Function evaluations: 251 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:39 -1755.996281* 0.0009 FIRE: 1 19:10:39 -1755.996282* 0.0008 FIRE: 2 19:10:39 -1755.996282* 0.0006 FIRE: 3 19:10:39 -1755.996283* 0.0004 FIRE: 4 19:10:39 -1755.996284* 0.0003 FIRE: 5 19:10:39 -1755.996284* 0.0004 FIRE: 6 19:10:39 -1755.996284* 0.0004 FIRE: 7 19:10:39 -1755.996285* 0.0004 FIRE: 8 19:10:39 -1755.996285* 0.0004 FIRE: 9 19:10:39 -1755.996285* 0.0003 FIRE: 10 19:10:39 -1755.996285* 0.0003 FIRE: 11 19:10:39 -1755.996285* 0.0004 FIRE: 12 19:10:39 -1755.996285* 0.0004 FIRE: 13 19:10:39 -1755.996285* 0.0004 FIRE: 14 19:10:39 -1755.996285* 0.0003 FIRE: 15 19:10:39 -1755.996285* 0.0002 FIRE: 16 19:10:39 -1755.996285* 0.0002 FIRE: 17 19:10:39 -1755.996285* 0.0001 FIRE: 18 19:10:39 -1755.996285* 0.0001 FIRE: 19 19:10:39 -1755.996285* 0.0001 FIRE: 20 19:10:39 -1755.996285* 0.0001 Optimization terminated successfully. Current function value: 1.190332 Iterations: 177 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.190331962073742 Vacancy Formation Energy (unrelaxed): 1.211123979496051 Unrelaxed Cell Volume: 5773.245253657377 Relaxed Cell Volume: 5771.189071645623 Relaxation Volume: 2.056182011754572 Relaxed Cell Vector: [17.93722001277552, -2.8106713018249026e-08, 17.937219918732453, 8.479517934078082e-08, 1.2606644660779298e-07, 17.93721994220482] Unrelaxed Cell Vector: [17.93934859335422, 0.0, 17.93934859335422, 0.0, 0.0, 17.93934859335422] Relaxed Cell: [[ 1.79372200e+01 0.00000000e+00 0.00000000e+00] [-2.81067130e-08 1.79372199e+01 0.00000000e+00] [ 8.47951793e-08 1.26066447e-07 1.79372199e+01]] Unrelaxed Cell: [[17.93934859 0. 0. ] [ 0. 17.93934859 0. ] [ 0. 0. 17.93934859]] Supercell Size: 6 Unrelaxed Cell: [[21.52721831 0. 0. ] [ 0. 21.52721831 0. ] [ 0. 0. 21.52721831]] Unrelaxed Cell Vector: [21.527218312025067, 0.0, 21.527218312025067, 0.0, 0.0, 21.527218312025067] Unrelaxed Cell Energy: -3042.5034819077514 Energy of Unrelaxed Cell With Vacancy: -3042.5034819077514 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:56 -3037.770942* 0.1280 FIRE: 1 19:10:56 -3037.773005* 0.1191 FIRE: 2 19:10:56 -3037.776593* 0.1022 FIRE: 3 19:10:56 -3037.780802* 0.0785 FIRE: 4 19:10:56 -3037.784641* 0.0501 FIRE: 5 19:10:56 -3037.787354* 0.0249 FIRE: 6 19:10:56 -3037.788681* 0.0243 FIRE: 7 19:10:56 -3037.788935* 0.0305 FIRE: 8 19:10:56 -3037.789005* 0.0297 FIRE: 9 19:10:56 -3037.789139* 0.0281 FIRE: 10 19:10:56 -3037.789326* 0.0258 FIRE: 11 19:10:56 -3037.789550* 0.0228 FIRE: 12 19:10:56 -3037.789794* 0.0192 FIRE: 13 19:10:57 -3037.790037* 0.0150 FIRE: 14 19:10:57 -3037.790263* 0.0106 FIRE: 15 19:10:57 -3037.790476* 0.0079 FIRE: 16 19:10:57 -3037.790652* 0.0075 FIRE: 17 19:10:57 -3037.790774* 0.0068 FIRE: 18 19:10:57 -3037.790844* 0.0115 FIRE: 19 19:10:57 -3037.790886* 0.0153 FIRE: 20 19:10:57 -3037.790936* 0.0173 FIRE: 21 19:10:57 -3037.791021* 0.0169 FIRE: 22 19:10:57 -3037.791143* 0.0138 FIRE: 23 19:10:57 -3037.791270* 0.0082 FIRE: 24 19:10:57 -3037.791350* 0.0043 FIRE: 25 19:10:57 -3037.791350* 0.0064 FIRE: 26 19:10:57 -3037.791360* 0.0061 FIRE: 27 19:10:57 -3037.791379* 0.0055 FIRE: 28 19:10:57 -3037.791403* 0.0046 FIRE: 29 19:10:57 -3037.791428* 0.0034 FIRE: 30 19:10:57 -3037.791450* 0.0022 FIRE: 31 19:10:57 -3037.791468* 0.0014 FIRE: 32 19:10:57 -3037.791480* 0.0017 FIRE: 33 19:10:57 -3037.791488* 0.0022 FIRE: 34 19:10:57 -3037.791493* 0.0025 FIRE: 35 19:10:57 -3037.791499* 0.0024 FIRE: 36 19:10:57 -3037.791506* 0.0019 FIRE: 37 19:10:57 -3037.791512* 0.0011 FIRE: 38 19:10:57 -3037.791510* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190368 Iterations: 470 Function evaluations: 818 Current VFE: 1.1903680761006399 Energy of Supercell: -3042.5034819077514 Unrelaxed Cell Volume: 9976.167798319957 Current Relaxed Cell Volume: 9974.116544165494 Current Relaxation Volume: 2.051254154463095 Current Cell: [[ 2.15257430e+01 0.00000000e+00 0.00000000e+00] [-3.39030086e-07 2.15257431e+01 0.00000000e+00] [ 3.49026821e-07 1.67252319e-07 2.15257422e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:37 -3037.791698* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190368 Iterations: 110 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:58 -3037.791698* 0.0008 FIRE: 1 19:11:58 -3037.791699* 0.0008 FIRE: 2 19:11:58 -3037.791701* 0.0007 FIRE: 3 19:11:58 -3037.791703* 0.0006 FIRE: 4 19:11:58 -3037.791705* 0.0005 FIRE: 5 19:11:58 -3037.791707* 0.0005 FIRE: 6 19:11:58 -3037.791709* 0.0003 FIRE: 7 19:11:58 -3037.791709* 0.0003 FIRE: 8 19:11:58 -3037.791710* 0.0002 FIRE: 9 19:11:58 -3037.791710* 0.0002 FIRE: 10 19:11:58 -3037.791710* 0.0002 FIRE: 11 19:11:58 -3037.791710* 0.0002 FIRE: 12 19:11:58 -3037.791710* 0.0002 FIRE: 13 19:11:58 -3037.791710* 0.0002 FIRE: 14 19:11:58 -3037.791710* 0.0002 FIRE: 15 19:11:58 -3037.791710* 0.0001 FIRE: 16 19:11:58 -3037.791710* 0.0001 FIRE: 17 19:11:58 -3037.791710* 0.0001 FIRE: 18 19:11:58 -3037.791710* 0.0001 FIRE: 19 19:11:58 -3037.791711* 0.0001 FIRE: 20 19:11:58 -3037.791711* 0.0001 Optimization terminated successfully. Current function value: 1.190355 Iterations: 170 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1903553047877722 Vacancy Formation Energy (unrelaxed): 1.2111239795017354 Unrelaxed Cell Volume: 9976.167798319957 Relaxed Cell Volume: 9974.116544165494 Relaxation Volume: 2.051254154463095 Relaxed Cell Vector: [21.525740867451198, -3.339562631823599e-07, 21.52574103480533, 3.5884112333920853e-07, 1.7175105353273835e-07, 21.525740404745342] Unrelaxed Cell Vector: [21.527218312025067, 0.0, 21.527218312025067, 0.0, 0.0, 21.527218312025067] Relaxed Cell: [[ 2.15257409e+01 0.00000000e+00 0.00000000e+00] [-3.33956263e-07 2.15257410e+01 0.00000000e+00] [ 3.58841123e-07 1.71751054e-07 2.15257404e+01]] Unrelaxed Cell: [[21.52721831 0. 0. ] [ 0. 21.52721831 0. ] [ 0. 0. 21.52721831]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2111239794967332, 1.211123979496051, 1.2111239795017354] Formation Energy By Size: [1.190300473115144, 1.190331962073742, 1.1903553047877722] Relaxation Volume By Size: [2.05090285534925, 2.056182011754572, 2.051254154463095] [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: [1.21112398 1.21112398] Fitting Results: (array([1.21112398e+00, 8.94489331e-11]), 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: [1.19030047 1.19033196] Fitting Results: (array([ 1.190365 , -0.0041297]), 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: [2.05090286 2.05618201] Fitting Results: (array([ 2.0617208 , -0.69234838]), 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: [1.21112398 1.21112398] Fitting Results: (array([ 1.21112398e+00, -1.68656916e-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: [1.19033196 1.1903553 ] Fitting Results: (array([ 1.19038737, -0.00692586]), 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: [2.05618201 2.05125415] Fitting Results: (array([2.04448512, 1.4621115 ]), 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: [1.21112398 1.21112398 1.21112398] Fitting Results: (array([ 1.21112398e+00, -3.62162672e-10]), array([1.09415787e-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: [1.19030047 1.19033196 1.1903553 ] Fitting Results: (array([ 1.19037484, -0.00484076]), array([2.7120419e-11]), 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: [2.05090286 2.05618201 2.05125415] Fitting Results: (array([ 2.05414036, -0.14447368]), array([1.61008557e-05]), 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: [1.21112398 1.21112398 1.21112398] Fitting Results: (array([ 1.21112398e+00, -9.38937533e-09, 3.13393111e-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: [1.19030047 1.19033196 1.1903553 ] Fitting Results: (array([ 1.19040544, -0.01905298, 0.04933983]), 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: [2.05090286 2.05618201 2.05125415] Fitting Results: (array([ 2.0305596 , 10.80613244, -38.01665745]), 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: [1.21112398 1.21112398 1.21112398] Fitting Results: (array([ 1.21112398e+00, -5.12677434e-09, 6.05790822e-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: [1.19030047 1.19033196 1.1903553 ] Fitting Results: (array([ 1.19040018, -0.01234204, 0.0953742 ]), 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: [2.05090286 2.05618201 2.05125415] Fitting Results: (array([ 2.03461515, 5.63531547, -73.48643407]), 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: [1.21112398 1.21112398 1.21112398] Fitting Results: (array([ 1.21112398e+00, -3.72658418e-09, 1.61526605e-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: [1.19030047 1.19033196 1.1903553 ] Fitting Results: (array([ 1.19039679, -0.01013762, 0.25430346]), 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: [2.05090286 2.05618201 2.05125415] Fitting Results: (array([ 2.03722799, 3.93679216, -195.94245692]), 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: [[1.2111239794953348, 1.2111239795095436], [1.2111239795015842], [1.2111239795210238], [1.2111239795176807], [1.211123979515526]] Formation Energy Fits By Size: [[1.1903649996696475, 1.1903873689553963], [1.1903748379279173], [1.1904054421531534], [1.1904001786765293], [1.1903967876020267]] Relaxation Volume Fits By Size: [[2.0617207988027775, 2.0444851197220544], [2.054140357292161], [2.030559604173391], [2.0346151468923854], [2.0372279916880647]] [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" 1.2111239795095436 "source-unit" "eV" "source-std-uncert-value" 1.2771312867703885e-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" 3.5878697186708446 "source-unit" "angstrom" } "host-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "host-c" { "source-value" 3.5878697186708446 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.52141606702283 "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" 3.5878697186708446 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5878697186708446 "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" [ "Cu" ] } } { "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" 1.1903873689553963 "source-unit" "eV" "source-std-uncert-value" 2.2130226151798216e-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" 3.5878697186708446 "source-unit" "angstrom" } "host-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "host-c" { "source-value" 3.5878697186708446 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.52141606702283 "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" 3.5878697186708446 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5878697186708446 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.0444851197220544 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014200065140100691 } "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" 3.5878697186708446 "source-unit" "angstrom" } "host-b" { "source-value" 3.5878697186708446 "source-unit" "angstrom" } "host-c" { "source-value" 3.5878697186708446 "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" [ "Cu" ] } } ]