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 MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 [3.613315671682358] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45326269 0. 0. ] [ 0. 14.45326269 0. ] [ 0. 0. 14.45326269]] Unrelaxed Cell Vector: [14.453262686729431, 0.0, 14.453262686729431, 0.0, 0.0, 14.453262686729431] Unrelaxed Cell Energy: -906.2400000469061 Energy of Unrelaxed Cell With Vacancy: -906.2400000469061 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -901.674563* 0.2742 FIRE: 1 18:33:32 -901.687668* 0.2533 FIRE: 2 18:33:32 -901.709924* 0.2134 FIRE: 3 18:33:32 -901.734836* 0.1577 FIRE: 4 18:33:32 -901.755618* 0.0912 FIRE: 5 18:33:32 -901.767523* 0.0413 FIRE: 6 18:33:32 -901.769749* 0.0440 FIRE: 7 18:33:32 -901.770016* 0.0427 FIRE: 8 18:33:32 -901.770523* 0.0402 FIRE: 9 18:33:32 -901.771220* 0.0364 FIRE: 10 18:33:32 -901.772040* 0.0316 FIRE: 11 18:33:32 -901.772903* 0.0258 FIRE: 12 18:33:32 -901.773731* 0.0220 FIRE: 13 18:33:32 -901.774454* 0.0186 FIRE: 14 18:33:32 -901.775069* 0.0143 FIRE: 15 18:33:32 -901.775489* 0.0094 FIRE: 16 18:33:32 -901.775669* 0.0129 FIRE: 17 18:33:32 -901.775653* 0.0195 FIRE: 18 18:33:32 -901.775671* 0.0192 FIRE: 19 18:33:32 -901.775705* 0.0187 FIRE: 20 18:33:32 -901.775753* 0.0179 FIRE: 21 18:33:32 -901.775812* 0.0168 FIRE: 22 18:33:32 -901.775880* 0.0156 FIRE: 23 18:33:32 -901.775952* 0.0141 FIRE: 24 18:33:32 -901.776023* 0.0124 FIRE: 25 18:33:32 -901.776098* 0.0104 FIRE: 26 18:33:32 -901.776169* 0.0079 FIRE: 27 18:33:32 -901.776228* 0.0052 FIRE: 28 18:33:32 -901.776269* 0.0029 FIRE: 29 18:33:32 -901.776285* 0.0037 FIRE: 30 18:33:32 -901.776282* 0.0049 FIRE: 31 18:33:32 -901.776284* 0.0049 FIRE: 32 18:33:32 -901.776287* 0.0047 FIRE: 33 18:33:32 -901.776291* 0.0046 FIRE: 34 18:33:32 -901.776297* 0.0044 FIRE: 35 18:33:32 -901.776303* 0.0041 FIRE: 36 18:33:32 -901.776310* 0.0038 FIRE: 37 18:33:32 -901.776318* 0.0034 FIRE: 38 18:33:32 -901.776326* 0.0030 FIRE: 39 18:33:32 -901.776334* 0.0025 FIRE: 40 18:33:32 -901.776342* 0.0019 FIRE: 41 18:33:32 -901.776348* 0.0015 FIRE: 42 18:33:32 -901.776352* 0.0011 FIRE: 43 18:33:32 -901.776354* 0.0013 FIRE: 44 18:33:33 -901.776355* 0.0019 FIRE: 45 18:33:33 -901.776355* 0.0019 FIRE: 46 18:33:33 -901.776355* 0.0018 FIRE: 47 18:33:33 -901.776356* 0.0018 FIRE: 48 18:33:33 -901.776357* 0.0017 FIRE: 49 18:33:33 -901.776358* 0.0016 FIRE: 50 18:33:33 -901.776359* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919985 Iterations: 323 Function evaluations: 601 Current VFE: 0.9199854105205532 Energy of Supercell: -906.2400000469061 Unrelaxed Cell Volume: 3019.240357938352 Current Relaxed Cell Volume: 3015.267337822048 Current Relaxation Volume: 3.9730201163042693 Current Cell: [[1.44469202e+01 0.00000000e+00 0.00000000e+00] [8.03805199e-05 1.44469199e+01 0.00000000e+00] [6.27811030e-06 6.24942060e-06 1.44469206e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -901.780015* 0.0040 FIRE: 1 18:33:48 -901.780017* 0.0037 FIRE: 2 18:33:48 -901.780022* 0.0031 FIRE: 3 18:33:48 -901.780027* 0.0022 FIRE: 4 18:33:48 -901.780031* 0.0012 FIRE: 5 18:33:48 -901.780033* 0.0011 FIRE: 6 18:33:48 -901.780034* 0.0010 FIRE: 7 18:33:48 -901.780035* 0.0013 FIRE: 8 18:33:48 -901.780035* 0.0012 FIRE: 9 18:33:48 -901.780035* 0.0012 FIRE: 10 18:33:48 -901.780035* 0.0011 FIRE: 11 18:33:48 -901.780036* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919964 Iterations: 218 Function evaluations: 427 Current VFE: 0.9199643968903501 Energy of Supercell: -906.2400000469061 Unrelaxed Cell Volume: 3019.240357938352 Current Relaxed Cell Volume: 3015.2532887550424 Current Relaxation Volume: 3.9870691833098135 Current Cell: [[1.44468980e+01 0.00000000e+00 0.00000000e+00] [8.70295770e-07 1.44468974e+01 0.00000000e+00] [9.39834970e-06 8.52444006e-06 1.44468979e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -901.780036* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.919964 Iterations: 191 Function evaluations: 395 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:08 -901.780036* 0.0009 FIRE: 1 18:34:08 -901.780036* 0.0008 FIRE: 2 18:34:08 -901.780036* 0.0006 FIRE: 3 18:34:08 -901.780037* 0.0004 FIRE: 4 18:34:08 -901.780037* 0.0002 FIRE: 5 18:34:08 -901.780037* 0.0002 FIRE: 6 18:34:08 -901.780037* 0.0002 FIRE: 7 18:34:08 -901.780037* 0.0002 FIRE: 8 18:34:08 -901.780037* 0.0002 FIRE: 9 18:34:08 -901.780037* 0.0002 FIRE: 10 18:34:08 -901.780037* 0.0001 FIRE: 11 18:34:08 -901.780037* 0.0001 FIRE: 12 18:34:08 -901.780037* 0.0001 FIRE: 13 18:34:08 -901.780037* 0.0001 FIRE: 14 18:34:08 -901.780037* 0.0001 FIRE: 15 18:34:08 -901.780037* 0.0001 FIRE: 16 18:34:08 -901.780037* 0.0001 FIRE: 17 18:34:08 -901.780037* 0.0001 FIRE: 18 18:34:08 -901.780037* 0.0001 FIRE: 19 18:34:08 -901.780037* 0.0001 FIRE: 20 18:34:08 -901.780037* 0.0001 Optimization terminated successfully. Current function value: 0.919963 Iterations: 296 Function evaluations: 595 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9199630550629081 Vacancy Formation Energy (unrelaxed): 1.0254368293904008 Unrelaxed Cell Volume: 3019.240357938352 Relaxed Cell Volume: 3015.2532887550424 Relaxation Volume: 3.9870691833098135 Relaxed Cell Vector: [14.446900342872908, 1.7426755871629487e-06, 14.446900154189363, -6.030124899058144e-07, 2.2897258105876763e-07, 14.446899975174151] Unrelaxed Cell Vector: [14.453262686729431, 0.0, 14.453262686729431, 0.0, 0.0, 14.453262686729431] Relaxed Cell: [[ 1.44469003e+01 0.00000000e+00 0.00000000e+00] [ 1.74267559e-06 1.44469002e+01 0.00000000e+00] [-6.03012490e-07 2.28972581e-07 1.44469000e+01]] Unrelaxed Cell: [[14.45326269 0. 0. ] [ 0. 14.45326269 0. ] [ 0. 0. 14.45326269]] Supercell Size: 5 Unrelaxed Cell: [[18.06657836 0. 0. ] [ 0. 18.06657836 0. ] [ 0. 0. 18.06657836]] Unrelaxed Cell Vector: [18.06657835841179, 0.0, 18.06657835841179, 0.0, 0.0, 18.06657835841179] Unrelaxed Cell Energy: -1770.0000000915843 Energy of Unrelaxed Cell With Vacancy: -1770.0000000915843 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:20 -1765.434563* 0.2742 FIRE: 1 18:34:20 -1765.447668* 0.2533 FIRE: 2 18:34:20 -1765.469925* 0.2134 FIRE: 3 18:34:20 -1765.494843* 0.1577 FIRE: 4 18:34:20 -1765.515651* 0.0913 FIRE: 5 18:34:20 -1765.527626* 0.0417 FIRE: 6 18:34:20 -1765.530001* 0.0434 FIRE: 7 18:34:20 -1765.530276* 0.0421 FIRE: 8 18:34:20 -1765.530801* 0.0395 FIRE: 9 18:34:20 -1765.531524* 0.0358 FIRE: 10 18:34:20 -1765.532379* 0.0309 FIRE: 11 18:34:20 -1765.533286* 0.0268 FIRE: 12 18:34:20 -1765.534167* 0.0222 FIRE: 13 18:34:20 -1765.534954* 0.0184 FIRE: 14 18:34:20 -1765.535651* 0.0142 FIRE: 15 18:34:20 -1765.536177* 0.0092 FIRE: 16 18:34:20 -1765.536489* 0.0135 FIRE: 17 18:34:20 -1765.536624* 0.0202 FIRE: 18 18:34:20 -1765.536644* 0.0199 FIRE: 19 18:34:20 -1765.536683* 0.0194 FIRE: 20 18:34:20 -1765.536738* 0.0186 FIRE: 21 18:34:20 -1765.536808* 0.0176 FIRE: 22 18:34:20 -1765.536887* 0.0163 FIRE: 23 18:34:20 -1765.536973* 0.0148 FIRE: 24 18:34:20 -1765.537062* 0.0132 FIRE: 25 18:34:20 -1765.537157* 0.0112 FIRE: 26 18:34:20 -1765.537255* 0.0088 FIRE: 27 18:34:20 -1765.537349* 0.0061 FIRE: 28 18:34:21 -1765.537432* 0.0038 FIRE: 29 18:34:21 -1765.537501* 0.0045 FIRE: 30 18:34:21 -1765.537558* 0.0054 FIRE: 31 18:34:21 -1765.537610* 0.0059 FIRE: 32 18:34:21 -1765.537669* 0.0065 FIRE: 33 18:34:21 -1765.537734* 0.0069 FIRE: 34 18:34:21 -1765.537798* 0.0060 FIRE: 35 18:34:21 -1765.537834* 0.0039 FIRE: 36 18:34:21 -1765.537820* 0.0024 FIRE: 37 18:34:21 -1765.537823* 0.0024 FIRE: 38 18:34:21 -1765.537826* 0.0022 FIRE: 39 18:34:21 -1765.537831* 0.0020 FIRE: 40 18:34:21 -1765.537837* 0.0017 FIRE: 41 18:34:21 -1765.537842* 0.0014 FIRE: 42 18:34:21 -1765.537847* 0.0012 FIRE: 43 18:34:21 -1765.537850* 0.0011 FIRE: 44 18:34:21 -1765.537853* 0.0011 FIRE: 45 18:34:21 -1765.537855* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.920269 Iterations: 567 Function evaluations: 978 Current VFE: 0.9202692915719126 Energy of Supercell: -1770.0000000915843 Unrelaxed Cell Volume: 5896.953824098348 Current Relaxed Cell Volume: 5892.982506821168 Current Relaxation Volume: 3.9713172771807876 Current Cell: [[ 1.80625218e+01 0.00000000e+00 0.00000000e+00] [ 4.57243741e-07 1.80625216e+01 0.00000000e+00] [ 4.73800064e-07 -2.34861727e-07 1.80625219e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:52 -1765.539731* 0.0017 FIRE: 1 18:34:52 -1765.539732* 0.0015 FIRE: 2 18:34:52 -1765.539734* 0.0012 FIRE: 3 18:34:52 -1765.539736* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.920264 Iterations: 136 Function evaluations: 315 Current VFE: 0.9202637723590215 Energy of Supercell: -1770.0000000915843 Unrelaxed Cell Volume: 5896.953824098348 Current Relaxed Cell Volume: 5892.980591704341 Current Relaxation Volume: 3.9732323940070273 Current Cell: [[ 1.80625196e+01 0.00000000e+00 0.00000000e+00] [ 4.66549238e-07 1.80625199e+01 0.00000000e+00] [ 4.66779123e-07 -2.41262711e-07 1.80625200e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:56 -1765.539736* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.920264 Iterations: 104 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:58 -1765.539736* 0.0009 FIRE: 1 18:34:58 -1765.539737* 0.0008 FIRE: 2 18:34:58 -1765.539737* 0.0007 FIRE: 3 18:34:58 -1765.539738* 0.0006 FIRE: 4 18:34:58 -1765.539739* 0.0004 FIRE: 5 18:34:58 -1765.539740* 0.0003 FIRE: 6 18:34:58 -1765.539741* 0.0003 FIRE: 7 18:34:58 -1765.539741* 0.0003 FIRE: 8 18:34:58 -1765.539742* 0.0003 FIRE: 9 18:34:58 -1765.539742* 0.0003 FIRE: 10 18:34:58 -1765.539742* 0.0003 FIRE: 11 18:34:58 -1765.539742* 0.0003 FIRE: 12 18:34:58 -1765.539742* 0.0002 FIRE: 13 18:34:58 -1765.539742* 0.0002 FIRE: 14 18:34:58 -1765.539742* 0.0002 FIRE: 15 18:34:58 -1765.539742* 0.0001 FIRE: 16 18:34:58 -1765.539742* 0.0001 FIRE: 17 18:34:58 -1765.539742* 0.0001 FIRE: 18 18:34:58 -1765.539742* 0.0000 FIRE: 19 18:34:58 -1765.539742* 0.0000 FIRE: 20 18:34:58 -1765.539742* 0.0000 Optimization terminated successfully. Current function value: 0.920258 Iterations: 190 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9202578919027928 Vacancy Formation Energy (unrelaxed): 1.0254368293901734 Unrelaxed Cell Volume: 5896.953824098348 Relaxed Cell Volume: 5892.980591704341 Relaxation Volume: 3.9732323940070273 Relaxed Cell Vector: [18.062517924692777, 4.673859407679655e-07, 18.062518350408368, 4.783426660722268e-07, -2.4817399933828906e-07, 18.062518138351884] Unrelaxed Cell Vector: [18.06657835841179, 0.0, 18.06657835841179, 0.0, 0.0, 18.06657835841179] Relaxed Cell: [[ 1.80625179e+01 0.00000000e+00 0.00000000e+00] [ 4.67385941e-07 1.80625184e+01 0.00000000e+00] [ 4.78342666e-07 -2.48173999e-07 1.80625181e+01]] Unrelaxed Cell: [[18.06657836 0. 0. ] [ 0. 18.06657836 0. ] [ 0. 0. 18.06657836]] Supercell Size: 6 Unrelaxed Cell: [[21.67989403 0. 0. ] [ 0. 21.67989403 0. ] [ 0. 0. 21.67989403]] Unrelaxed Cell Vector: [21.679894030094147, 0.0, 21.679894030094147, 0.0, 0.0, 21.679894030094147] Unrelaxed Cell Energy: -3058.560000158116 Energy of Unrelaxed Cell With Vacancy: -3058.560000158116 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:06 -3053.994563* 0.2742 FIRE: 1 18:35:06 -3054.007668* 0.2533 FIRE: 2 18:35:06 -3054.029925* 0.2134 FIRE: 3 18:35:06 -3054.054843* 0.1577 FIRE: 4 18:35:06 -3054.075652* 0.0913 FIRE: 5 18:35:06 -3054.087627* 0.0417 FIRE: 6 18:35:06 -3054.090007* 0.0434 FIRE: 7 18:35:06 -3054.090283* 0.0421 FIRE: 8 18:35:06 -3054.090809* 0.0395 FIRE: 9 18:35:06 -3054.091534* 0.0357 FIRE: 10 18:35:06 -3054.092391* 0.0309 FIRE: 11 18:35:06 -3054.093302* 0.0268 FIRE: 12 18:35:06 -3054.094189* 0.0223 FIRE: 13 18:35:06 -3054.094984* 0.0184 FIRE: 14 18:35:06 -3054.095695* 0.0142 FIRE: 15 18:35:06 -3054.096244* 0.0092 FIRE: 16 18:35:06 -3054.096591* 0.0136 FIRE: 17 18:35:06 -3054.096778* 0.0203 FIRE: 18 18:35:06 -3054.096903* 0.0244 FIRE: 19 18:35:06 -3054.097069* 0.0251 FIRE: 20 18:35:06 -3054.097320* 0.0219 FIRE: 21 18:35:06 -3054.097602* 0.0154 FIRE: 22 18:35:06 -3054.097782* 0.0096 FIRE: 23 18:35:06 -3054.097811* 0.0093 FIRE: 24 18:35:06 -3054.097866* 0.0088 FIRE: 25 18:35:06 -3054.097939* 0.0081 FIRE: 26 18:35:06 -3054.098024* 0.0071 FIRE: 27 18:35:06 -3054.098111* 0.0059 FIRE: 28 18:35:06 -3054.098193* 0.0047 FIRE: 29 18:35:06 -3054.098261* 0.0033 FIRE: 30 18:35:06 -3054.098318* 0.0028 FIRE: 31 18:35:06 -3054.098358* 0.0025 FIRE: 32 18:35:06 -3054.098377* 0.0030 FIRE: 33 18:35:06 -3054.098380* 0.0040 FIRE: 34 18:35:06 -3054.098381* 0.0040 FIRE: 35 18:35:06 -3054.098384* 0.0038 FIRE: 36 18:35:06 -3054.098389* 0.0037 FIRE: 37 18:35:06 -3054.098395* 0.0034 FIRE: 38 18:35:06 -3054.098401* 0.0031 FIRE: 39 18:35:06 -3054.098407* 0.0028 FIRE: 40 18:35:06 -3054.098413* 0.0024 FIRE: 41 18:35:06 -3054.098419* 0.0019 FIRE: 42 18:35:06 -3054.098424* 0.0015 FIRE: 43 18:35:06 -3054.098428* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.920487 Iterations: 309 Function evaluations: 593 Current VFE: 0.9204866264431075 Energy of Supercell: -3058.560000158116 Unrelaxed Cell Volume: 10189.936208041954 Current Relaxed Cell Volume: 10185.967657760131 Current Relaxation Volume: 3.9685502818228997 Current Cell: [[2.16770788e+01 0.00000000e+00 0.00000000e+00] [3.44543011e-05 2.16770795e+01 0.00000000e+00] [5.65109882e-05 4.07623022e-05 2.16770793e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:15 -3054.099514* 0.0014 FIRE: 1 18:35:15 -3054.099514* 0.0012 FIRE: 2 18:35:15 -3054.099515* 0.0010 FIRE: 3 18:35:15 -3054.099516* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.920484 Iterations: 233 Function evaluations: 460 Current VFE: 0.9204838532223221 Energy of Supercell: -3058.560000158116 Unrelaxed Cell Volume: 10189.936208041954 Current Relaxed Cell Volume: 10185.96673852943 Current Relaxation Volume: 3.969469512523574 Current Cell: [[ 2.16770786e+01 0.00000000e+00 0.00000000e+00] [ 1.02233159e-06 2.16770784e+01 0.00000000e+00] [-2.49296428e-07 3.52522944e-07 2.16770786e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:21 -3054.099516* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.920484 Iterations: 116 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:24 -3054.099516* 0.0007 FIRE: 1 18:35:24 -3054.099517* 0.0007 FIRE: 2 18:35:24 -3054.099517* 0.0006 FIRE: 3 18:35:24 -3054.099518* 0.0004 FIRE: 4 18:35:24 -3054.099518* 0.0002 FIRE: 5 18:35:24 -3054.099519* 0.0002 FIRE: 6 18:35:24 -3054.099520* 0.0002 FIRE: 7 18:35:24 -3054.099520* 0.0002 FIRE: 8 18:35:24 -3054.099520* 0.0003 FIRE: 9 18:35:24 -3054.099521* 0.0003 FIRE: 10 18:35:24 -3054.099521* 0.0002 FIRE: 11 18:35:24 -3054.099521* 0.0002 FIRE: 12 18:35:24 -3054.099521* 0.0002 FIRE: 13 18:35:24 -3054.099521* 0.0002 FIRE: 14 18:35:24 -3054.099521* 0.0002 FIRE: 15 18:35:24 -3054.099521* 0.0001 FIRE: 16 18:35:25 -3054.099521* 0.0001 FIRE: 17 18:35:25 -3054.099521* 0.0001 FIRE: 18 18:35:25 -3054.099521* 0.0001 FIRE: 19 18:35:25 -3054.099521* 0.0000 FIRE: 20 18:35:25 -3054.099521* 0.0000 Optimization terminated successfully. Current function value: 0.920479 Iterations: 191 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9204792081195592 Vacancy Formation Energy (unrelaxed): 1.0254368293904008 Unrelaxed Cell Volume: 10189.936208041954 Relaxed Cell Volume: 10185.96673852943 Relaxation Volume: 3.969469512523574 Relaxed Cell Vector: [21.677077571286162, 1.044879285633992e-06, 21.677077272540185, -2.4491889097054893e-07, 3.624219233701052e-07, 21.677077667516336] Unrelaxed Cell Vector: [21.679894030094147, 0.0, 21.679894030094147, 0.0, 0.0, 21.679894030094147] Relaxed Cell: [[ 2.16770776e+01 0.00000000e+00 0.00000000e+00] [ 1.04487929e-06 2.16770773e+01 0.00000000e+00] [-2.44918891e-07 3.62421923e-07 2.16770777e+01]] Unrelaxed Cell: [[21.67989403 0. 0. ] [ 0. 21.67989403 0. ] [ 0. 0. 21.67989403]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0254368293904008, 1.0254368293901734, 1.0254368293904008] Formation Energy By Size: [0.9199630550629081, 0.9202578919027928, 0.9204792081195592] Relaxation Volume By Size: [3.9870691833098135, 3.9732323940070273, 3.969469512523574] [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: [1.02543683 1.02543683] Fitting Results: (array([1.02543683e+00, 2.98163112e-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: [0.91996306 0.92025789] Fitting Results: (array([ 0.92056723, -0.03866713]), 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: [3.98706918 3.97323239] Fitting Results: (array([3.95871511, 1.81466089]), 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: [1.02543683 1.02543683] Fitting Results: (array([ 1.02543683e+00, -6.74553124e-11]), 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: [0.92025789 0.92047921] Fitting Results: (array([ 0.92078321, -0.06566525]), 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: [3.97323239 3.96946951] Fitting Results: (array([3.96430072, 1.11645934]), 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: [1.02543683 1.02543683 1.02543683] Fitting Results: (array([1.02543683e+00, 5.09579801e-12]), array([3.28409633e-26]), 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: [0.91996306 0.92025789 0.92047921] Fitting Results: (array([ 0.92066222, -0.04553269]), array([2.52836243e-09]), 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: [3.98706918 3.97323239 3.96946951] Fitting Results: (array([3.96117172, 1.63710968]), array([1.69096163e-06]), 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: [1.02543683 1.02543683 1.02543683] Fitting Results: (array([ 1.02543683e+00, -4.89467195e-10, 1.71694900e-09]), 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: [0.91996306 0.92025789 0.92047921] Fitting Results: (array([ 0.92095772, -0.18275773, 0.47639711]), 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: [3.98706918 3.97323239 3.96946951] Fitting Results: (array([ 3.9688136 , -1.9116824 , 12.32015939]), 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: [1.02543683 1.02543683 1.02543683] Fitting Results: (array([ 1.02543683e+00, -2.55937221e-10, 3.31887303e-09]), 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: [0.91996306 0.92025789 0.92047921] Fitting Results: (array([ 0.9209069 , -0.11796081, 0.92087855]), 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: [3.98706918 3.97323239 3.96946951] Fitting Results: (array([ 3.96749931, -0.23596198, 23.81494434]), 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: [1.02543683 1.02543683 1.02543683] Fitting Results: (array([ 1.02543683e+00, -1.79226702e-10, 8.84936307e-09]), 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: [0.91996306 0.92025789 0.92047921] Fitting Results: (array([ 0.92087415, -0.09667615, 2.45540838]), 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: [3.98706918 3.97323239 3.96946951] Fitting Results: (array([ 3.96665256, 0.31448299, 63.49959368]), 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: [[1.0254368293899343, 1.0254368293907132], [1.025436829390277], [1.0254368293913427], [1.0254368293911593], [1.0254368293910405]] Formation Energy Fits By Size: [[0.9205672289151303, 0.9207832139118209], [0.9206622214957486], [0.9209577183462329], [0.9209068972340135], [0.9208741549630584]] Relaxation Volume Fits By Size: [[3.9587151068696755, 3.9643007192770736], [3.961171720731941], [3.9688135981757635], [3.967499307649476], [3.9666525560801853]] [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" 1.0254368293907132 "source-unit" "eV" "source-std-uncert-value" 4.6451027628791485e-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" [ "fcc" ] } "host-a" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" 3.5400000001831833 "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" 3.613315671682358 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315671682358 "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" 0.9207832139118209 "source-unit" "eV" "source-std-uncert-value" 0.00017456624704993828 } "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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" 3.5400000001831833 "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" 3.613315671682358 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315671682358 "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" 3.9643007192770736 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004745364697809499 } "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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" ] } } ]