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 EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 [3.614728152751923] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45891261 0. 0. ] [ 0. 14.45891261 0. ] [ 0. 0. 14.45891261]] Unrelaxed Cell Vector: [14.458912611007692, 0.0, 14.458912611007692, 0.0, 0.0, 14.458912611007692] Unrelaxed Cell Energy: -902.2893223735254 Energy of Unrelaxed Cell With Vacancy: -902.2893223735254 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:11 -897.456984* 0.1608 FIRE: 1 18:33:11 -897.460189* 0.1503 FIRE: 2 18:33:11 -897.465796* 0.1300 FIRE: 3 18:33:11 -897.472440* 0.1014 FIRE: 4 18:33:11 -897.478607* 0.0670 FIRE: 5 18:33:11 -897.483098* 0.0309 FIRE: 6 18:33:11 -897.485436* 0.0313 FIRE: 7 18:33:11 -897.486017* 0.0344 FIRE: 8 18:33:11 -897.486122* 0.0335 FIRE: 9 18:33:11 -897.486324* 0.0317 FIRE: 10 18:33:11 -897.486607* 0.0291 FIRE: 11 18:33:11 -897.486948* 0.0257 FIRE: 12 18:33:11 -897.487320* 0.0216 FIRE: 13 18:33:11 -897.487696* 0.0169 FIRE: 14 18:33:11 -897.488050* 0.0137 FIRE: 15 18:33:11 -897.488389* 0.0103 FIRE: 16 18:33:11 -897.488678* 0.0091 FIRE: 17 18:33:11 -897.488886* 0.0085 FIRE: 18 18:33:11 -897.489008* 0.0137 FIRE: 19 18:33:11 -897.489070* 0.0183 FIRE: 20 18:33:11 -897.489118* 0.0206 FIRE: 21 18:33:11 -897.489132* 0.0202 FIRE: 22 18:33:11 -897.489159* 0.0196 FIRE: 23 18:33:11 -897.489198* 0.0186 FIRE: 24 18:33:11 -897.489245* 0.0173 FIRE: 25 18:33:11 -897.489298* 0.0157 FIRE: 26 18:33:11 -897.489352* 0.0139 FIRE: 27 18:33:11 -897.489405* 0.0118 FIRE: 28 18:33:11 -897.489457* 0.0094 FIRE: 29 18:33:11 -897.489503* 0.0065 FIRE: 30 18:33:11 -897.489537* 0.0033 FIRE: 31 18:33:11 -897.489554* 0.0032 FIRE: 32 18:33:11 -897.489554* 0.0039 FIRE: 33 18:33:11 -897.489555* 0.0039 FIRE: 34 18:33:11 -897.489557* 0.0038 FIRE: 35 18:33:11 -897.489560* 0.0037 FIRE: 36 18:33:11 -897.489563* 0.0035 FIRE: 37 18:33:11 -897.489567* 0.0033 FIRE: 38 18:33:11 -897.489572* 0.0031 FIRE: 39 18:33:11 -897.489576* 0.0028 FIRE: 40 18:33:11 -897.489581* 0.0025 FIRE: 41 18:33:11 -897.489587* 0.0021 FIRE: 42 18:33:11 -897.489592* 0.0017 FIRE: 43 18:33:11 -897.489597* 0.0014 FIRE: 44 18:33:11 -897.489602* 0.0015 FIRE: 45 18:33:11 -897.489605* 0.0015 FIRE: 46 18:33:11 -897.489608* 0.0020 FIRE: 47 18:33:11 -897.489611* 0.0023 FIRE: 48 18:33:11 -897.489615* 0.0024 FIRE: 49 18:33:11 -897.489618* 0.0021 FIRE: 50 18:33:11 -897.489622* 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: 1.274231 Iterations: 361 Function evaluations: 657 Current VFE: 1.2742310651285607 Energy of Supercell: -902.2893223735254 Unrelaxed Cell Volume: 3022.7824955792 Current Relaxed Cell Volume: 3020.2836775071837 Current Relaxation Volume: 2.4988180720160926 Current Cell: [[1.44549262e+01 0.00000000e+00 0.00000000e+00] [2.48173121e-05 1.44549280e+01 0.00000000e+00] [3.33340618e-05 3.46115285e-05 1.44549277e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -897.490524* 0.0028 FIRE: 1 18:33:31 -897.490525* 0.0026 FIRE: 2 18:33:31 -897.490527* 0.0022 FIRE: 3 18:33:31 -897.490529* 0.0015 FIRE: 4 18:33:31 -897.490530* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274225 Iterations: 308 Function evaluations: 567 Current VFE: 1.2742246332387595 Energy of Supercell: -902.2893223735254 Unrelaxed Cell Volume: 3022.7824955792 Current Relaxed Cell Volume: 3020.2778904382717 Current Relaxation Volume: 2.5046051409281063 Current Cell: [[ 1.44549187e+01 0.00000000e+00 0.00000000e+00] [ 4.06046233e-07 1.44549184e+01 0.00000000e+00] [ 2.79848811e-06 -2.26443457e-06 1.44549172e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -897.490530* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274225 Iterations: 124 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:55 -897.490530* 0.0008 FIRE: 1 18:33:55 -897.490530* 0.0008 FIRE: 2 18:33:55 -897.490530* 0.0007 FIRE: 3 18:33:55 -897.490531* 0.0005 FIRE: 4 18:33:55 -897.490531* 0.0004 FIRE: 5 18:33:55 -897.490531* 0.0002 FIRE: 6 18:33:55 -897.490531* 0.0001 FIRE: 7 18:33:55 -897.490531* 0.0001 FIRE: 8 18:33:56 -897.490531* 0.0002 FIRE: 9 18:33:56 -897.490531* 0.0003 FIRE: 10 18:33:56 -897.490531* 0.0003 FIRE: 11 18:33:56 -897.490531* 0.0003 FIRE: 12 18:33:56 -897.490531* 0.0002 FIRE: 13 18:33:56 -897.490531* 0.0002 FIRE: 14 18:33:56 -897.490531* 0.0002 FIRE: 15 18:33:56 -897.490531* 0.0002 FIRE: 16 18:33:56 -897.490531* 0.0001 FIRE: 17 18:33:56 -897.490531* 0.0001 FIRE: 18 18:33:56 -897.490531* 0.0000 FIRE: 19 18:33:56 -897.490531* 0.0000 FIRE: 20 18:33:56 -897.490531* 0.0000 Optimization terminated successfully. Current function value: 1.274223 Iterations: 197 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2742234719308954 Vacancy Formation Energy (unrelaxed): 1.3077707876881277 Unrelaxed Cell Volume: 3022.7824955792 Relaxed Cell Volume: 3020.2778904382717 Relaxation Volume: 2.5046051409281063 Relaxed Cell Vector: [14.454912325504276, 4.158182029238083e-07, 14.454911915618897, 2.779264927050852e-06, -2.319266193850911e-06, 14.454912457542516] Unrelaxed Cell Vector: [14.458912611007692, 0.0, 14.458912611007692, 0.0, 0.0, 14.458912611007692] Relaxed Cell: [[ 1.44549123e+01 0.00000000e+00 0.00000000e+00] [ 4.15818203e-07 1.44549119e+01 0.00000000e+00] [ 2.77926493e-06 -2.31926619e-06 1.44549125e+01]] Unrelaxed Cell: [[14.45891261 0. 0. ] [ 0. 14.45891261 0. ] [ 0. 0. 14.45891261]] Supercell Size: 5 Unrelaxed Cell: [[18.07364076 0. 0. ] [ 0. 18.07364076 0. ] [ 0. 0. 18.07364076]] Unrelaxed Cell Vector: [18.073640763759617, 0.0, 18.073640763759617, 0.0, 0.0, 18.073640763759617] Unrelaxed Cell Energy: -1762.2838327606833 Energy of Unrelaxed Cell With Vacancy: -1762.2838327606833 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:10 -1757.451494* 0.1608 FIRE: 1 18:34:10 -1757.454700* 0.1503 FIRE: 2 18:34:10 -1757.460307* 0.1300 FIRE: 3 18:34:10 -1757.466951* 0.1014 FIRE: 4 18:34:10 -1757.473118* 0.0670 FIRE: 5 18:34:10 -1757.477609* 0.0309 FIRE: 6 18:34:11 -1757.479946* 0.0313 FIRE: 7 18:34:11 -1757.480528* 0.0344 FIRE: 8 18:34:11 -1757.480633* 0.0335 FIRE: 9 18:34:11 -1757.480835* 0.0317 FIRE: 10 18:34:11 -1757.481118* 0.0291 FIRE: 11 18:34:11 -1757.481459* 0.0257 FIRE: 12 18:34:11 -1757.481832* 0.0216 FIRE: 13 18:34:11 -1757.482209* 0.0169 FIRE: 14 18:34:11 -1757.482565* 0.0138 FIRE: 15 18:34:11 -1757.482907* 0.0103 FIRE: 16 18:34:11 -1757.483202* 0.0092 FIRE: 17 18:34:11 -1757.483421* 0.0086 FIRE: 18 18:34:11 -1757.483563* 0.0137 FIRE: 19 18:34:11 -1757.483660* 0.0183 FIRE: 20 18:34:11 -1757.483761* 0.0208 FIRE: 21 18:34:11 -1757.483909* 0.0204 FIRE: 22 18:34:12 -1757.484105* 0.0168 FIRE: 23 18:34:12 -1757.484293* 0.0100 FIRE: 24 18:34:12 -1757.484383* 0.0044 FIRE: 25 18:34:12 -1757.484392* 0.0043 FIRE: 26 18:34:12 -1757.484409* 0.0041 FIRE: 27 18:34:12 -1757.484431* 0.0038 FIRE: 28 18:34:12 -1757.484457* 0.0033 FIRE: 29 18:34:12 -1757.484483* 0.0028 FIRE: 30 18:34:12 -1757.484506* 0.0022 FIRE: 31 18:34:12 -1757.484525* 0.0017 FIRE: 32 18:34:12 -1757.484540* 0.0015 FIRE: 33 18:34:12 -1757.484549* 0.0017 FIRE: 34 18:34:12 -1757.484553* 0.0018 FIRE: 35 18:34:12 -1757.484553* 0.0018 FIRE: 36 18:34:12 -1757.484554* 0.0017 FIRE: 37 18:34:12 -1757.484555* 0.0016 FIRE: 38 18:34:12 -1757.484557* 0.0015 FIRE: 39 18:34:12 -1757.484558* 0.0013 FIRE: 40 18:34:12 -1757.484560* 0.0011 FIRE: 41 18:34:12 -1757.484562* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274237 Iterations: 316 Function evaluations: 584 Current VFE: 1.2742367866649147 Energy of Supercell: -1762.2838327606833 Unrelaxed Cell Volume: 5903.872061678118 Current Relaxed Cell Volume: 5901.36418845598 Current Relaxation Volume: 2.507873222138187 Current Cell: [[1.80710813e+01 0.00000000e+00 0.00000000e+00] [3.81630532e-05 1.80710813e+01 0.00000000e+00] [3.79825273e-05 6.87262139e-05 1.80710812e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:34 -1757.485028* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274237 Iterations: 225 Function evaluations: 451 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:53 -1757.485028* 0.0010 FIRE: 1 18:34:53 -1757.485029* 0.0009 FIRE: 2 18:34:53 -1757.485030* 0.0007 FIRE: 3 18:34:53 -1757.485031* 0.0004 FIRE: 4 18:34:53 -1757.485032* 0.0003 FIRE: 5 18:34:53 -1757.485033* 0.0004 FIRE: 6 18:34:53 -1757.485033* 0.0004 FIRE: 7 18:34:53 -1757.485034* 0.0005 FIRE: 8 18:34:53 -1757.485034* 0.0005 FIRE: 9 18:34:53 -1757.485034* 0.0003 FIRE: 10 18:34:53 -1757.485035* 0.0003 FIRE: 11 18:34:53 -1757.485035* 0.0003 FIRE: 12 18:34:53 -1757.485035* 0.0003 FIRE: 13 18:34:53 -1757.485035* 0.0003 FIRE: 14 18:34:53 -1757.485035* 0.0002 FIRE: 15 18:34:53 -1757.485035* 0.0002 FIRE: 16 18:34:53 -1757.485035* 0.0002 FIRE: 17 18:34:53 -1757.485035* 0.0001 FIRE: 18 18:34:53 -1757.485035* 0.0001 FIRE: 19 18:34:53 -1757.485035* 0.0001 FIRE: 20 18:34:53 -1757.485035* 0.0001 Optimization terminated successfully. Current function value: 1.274230 Iterations: 269 Function evaluations: 566 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2742299826927592 Vacancy Formation Energy (unrelaxed): 1.3077707876848308 Unrelaxed Cell Volume: 5903.872061678118 Relaxed Cell Volume: 5901.36418845598 Relaxation Volume: 2.507873222138187 Relaxed Cell Vector: [18.07108241288184, 1.5572252674563498e-06, 18.071081272844484, -3.6104109322975557e-07, -5.481794393556796e-07, 18.07108249603074] Unrelaxed Cell Vector: [18.073640763759617, 0.0, 18.073640763759617, 0.0, 0.0, 18.073640763759617] Relaxed Cell: [[ 1.80710824e+01 0.00000000e+00 0.00000000e+00] [ 1.55722527e-06 1.80710813e+01 0.00000000e+00] [-3.61041093e-07 -5.48179439e-07 1.80710825e+01]] Unrelaxed Cell: [[18.07364076 0. 0. ] [ 0. 18.07364076 0. ] [ 0. 0. 18.07364076]] Supercell Size: 6 Unrelaxed Cell: [[21.68836892 0. 0. ] [ 0. 21.68836892 0. ] [ 0. 0. 21.68836892]] Unrelaxed Cell Vector: [21.68836891651154, 0.0, 21.68836891651154, 0.0, 0.0, 21.68836891651154] Unrelaxed Cell Energy: -3045.2264630105356 Energy of Unrelaxed Cell With Vacancy: -3045.2264630105356 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:00 -3040.394125* 0.1608 FIRE: 1 18:35:00 -3040.397330* 0.1503 FIRE: 2 18:35:00 -3040.402937* 0.1300 FIRE: 3 18:35:00 -3040.409581* 0.1014 FIRE: 4 18:35:00 -3040.415748* 0.0670 FIRE: 5 18:35:00 -3040.420239* 0.0309 FIRE: 6 18:35:00 -3040.422576* 0.0313 FIRE: 7 18:35:00 -3040.423158* 0.0344 FIRE: 8 18:35:00 -3040.423263* 0.0335 FIRE: 9 18:35:00 -3040.423466* 0.0317 FIRE: 10 18:35:00 -3040.423749* 0.0291 FIRE: 11 18:35:00 -3040.424090* 0.0257 FIRE: 12 18:35:00 -3040.424463* 0.0216 FIRE: 13 18:35:00 -3040.424840* 0.0169 FIRE: 14 18:35:00 -3040.425195* 0.0138 FIRE: 15 18:35:00 -3040.425537* 0.0103 FIRE: 16 18:35:00 -3040.425832* 0.0092 FIRE: 17 18:35:00 -3040.426052* 0.0086 FIRE: 18 18:35:00 -3040.426195* 0.0137 FIRE: 19 18:35:00 -3040.426292* 0.0183 FIRE: 20 18:35:00 -3040.426397* 0.0208 FIRE: 21 18:35:00 -3040.426550* 0.0204 FIRE: 22 18:35:00 -3040.426757* 0.0168 FIRE: 23 18:35:00 -3040.426965* 0.0100 FIRE: 24 18:35:00 -3040.427090* 0.0044 FIRE: 25 18:35:00 -3040.427083* 0.0081 FIRE: 26 18:35:00 -3040.427099* 0.0077 FIRE: 27 18:35:00 -3040.427128* 0.0070 FIRE: 28 18:35:00 -3040.427165* 0.0059 FIRE: 29 18:35:00 -3040.427205* 0.0046 FIRE: 30 18:35:00 -3040.427242* 0.0032 FIRE: 31 18:35:00 -3040.427272* 0.0017 FIRE: 32 18:35:00 -3040.427294* 0.0022 FIRE: 33 18:35:00 -3040.427311* 0.0028 FIRE: 34 18:35:00 -3040.427324* 0.0031 FIRE: 35 18:35:00 -3040.427336* 0.0030 FIRE: 36 18:35:00 -3040.427350* 0.0023 FIRE: 37 18:35:00 -3040.427360* 0.0015 FIRE: 38 18:35:00 -3040.427359* 0.0010 FIRE: 39 18:35:00 -3040.427360* 0.0010 FIRE: 40 18:35:00 -3040.427361* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274266 Iterations: 365 Function evaluations: 662 Current VFE: 1.2742659077075587 Energy of Supercell: -3045.2264630105356 Unrelaxed Cell Volume: 10201.890922579796 Current Relaxed Cell Volume: 10199.390930667487 Current Relaxation Volume: 2.4999919123092695 Current Cell: [[ 2.16865971e+01 0.00000000e+00 0.00000000e+00] [ 8.63786447e-07 2.16865962e+01 0.00000000e+00] [-3.59454214e-07 -1.98540011e-06 2.16865982e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:14 -3040.427629* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.274266 Iterations: 106 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:22 -3040.427629* 0.0010 FIRE: 1 18:35:22 -3040.427631* 0.0009 FIRE: 2 18:35:22 -3040.427633* 0.0009 FIRE: 3 18:35:22 -3040.427636* 0.0008 FIRE: 4 18:35:22 -3040.427639* 0.0006 FIRE: 5 18:35:22 -3040.427642* 0.0005 FIRE: 6 18:35:22 -3040.427644* 0.0004 FIRE: 7 18:35:22 -3040.427645* 0.0003 FIRE: 8 18:35:22 -3040.427646* 0.0002 FIRE: 9 18:35:22 -3040.427646* 0.0003 FIRE: 10 18:35:22 -3040.427646* 0.0002 FIRE: 11 18:35:22 -3040.427646* 0.0002 FIRE: 12 18:35:22 -3040.427646* 0.0002 FIRE: 13 18:35:22 -3040.427646* 0.0002 FIRE: 14 18:35:22 -3040.427647* 0.0002 FIRE: 15 18:35:22 -3040.427647* 0.0002 FIRE: 16 18:35:22 -3040.427647* 0.0001 FIRE: 17 18:35:22 -3040.427647* 0.0001 FIRE: 18 18:35:22 -3040.427647* 0.0001 FIRE: 19 18:35:22 -3040.427647* 0.0001 FIRE: 20 18:35:22 -3040.427647* 0.0001 Optimization terminated successfully. Current function value: 1.274248 Iterations: 172 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2742480183233056 Vacancy Formation Energy (unrelaxed): 1.3077707876809654 Unrelaxed Cell Volume: 10201.890922579796 Relaxed Cell Volume: 10199.390930667487 Relaxation Volume: 2.4999919123092695 Relaxed Cell Vector: [21.686593361047578, 8.685557608028596e-07, 21.68659249760895, -3.631398378639116e-07, -2.0210837139506443e-06, 21.68659240758716] Unrelaxed Cell Vector: [21.68836891651154, 0.0, 21.68836891651154, 0.0, 0.0, 21.68836891651154] Relaxed Cell: [[ 2.16865934e+01 0.00000000e+00 0.00000000e+00] [ 8.68555761e-07 2.16865925e+01 0.00000000e+00] [-3.63139838e-07 -2.02108371e-06 2.16865924e+01]] Unrelaxed Cell: [[21.68836892 0. 0. ] [ 0. 21.68836892 0. ] [ 0. 0. 21.68836892]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3077707876881277, 1.3077707876848308, 1.3077707876809654] Formation Energy By Size: [1.2742234719308954, 1.2742299826927592, 1.2742480183233056] Relaxation Volume By Size: [2.5046051409281063, 2.507873222138187, 2.4999919123092695] [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: [1.30777079 1.30777079] Fitting Results: (array([1.30777079e+00, 4.32377718e-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: [1.27422347 1.27422998] Fitting Results: (array([ 1.27423681e+00, -8.53870408e-04]), 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: [2.50460514 2.50787322] Fitting Results: (array([ 2.51130203, -0.42860081]), 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: [1.30777079 1.30777079] Fitting Results: (array([1.30777079e+00, 1.14683349e-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: [1.27422998 1.27424802] Fitting Results: (array([ 1.27427279, -0.00535123]), 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: [2.50787322 2.49999191] Fitting Results: (array([2.48916594, 2.33841061]), 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: [1.30777079 1.30777079 1.30777079] Fitting Results: (array([1.30777079e+00, 6.14082808e-10]), array([1.77066863e-24]), 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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.27425264, -0.00199754]), array([7.0159674e-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: [2.50460514 2.50787322 2.49999191] Fitting Results: (array([2.50156633, 0.27504448]), array([2.65579188e-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: [1.30777079 1.30777079 1.30777079] Fitting Results: (array([ 1.30777079e+00, 4.24555168e-09, -1.26071842e-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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.27430186, -0.02485655, 0.07935846]), 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: [2.50460514 2.50787322 2.49999191] Fitting Results: (array([ 2.47128115, 14.33910407, -48.82547415]), 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: [1.30777079 1.30777079 1.30777079] Fitting Results: (array([ 1.30777079e+00, 2.53079174e-09, -2.43697650e-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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.2742934 , -0.01406265, 0.15340039]), 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: [2.50460514 2.50787322 2.49999191] Fitting Results: (array([ 2.47648975, 7.69813122, -94.37994363]), 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: [1.30777079 1.30777079 1.30777079] Fitting Results: (array([ 1.30777079e+00, 1.96752294e-09, -6.49789541e-08]), 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: [1.27422347 1.27422998 1.27424802] Fitting Results: (array([ 1.27428794, -0.01051704, 0.40902311]), 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: [2.50460514 2.50787322 2.49999191] Fitting Results: (array([ 2.47984548, 5.51668731, -251.65240731]), 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: [[1.307770787681371, 1.3077707876756561], [1.3077707876788576], [1.3077707876710387], [1.3077707876723834], [1.3077707876732487]] Formation Energy Fits By Size: [[1.2742368136560256, 1.2742727925410895], [1.2742526375659837], [1.2743018615740545], [1.2742933957686362], [1.274287941545326]] Relaxation Volume Fits By Size: [[2.5113020286536805, 2.4891659372695494], [2.5015663318340073], [2.4712811482042225], [2.476489754364703], [2.479845477739386]] [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" 1.3077707876756561 "source-unit" "eV" "source-std-uncert-value" 1.788938425306756e-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" 3.614728152751923 "source-unit" "angstrom" } "host-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "host-c" { "source-value" 3.614728152751923 "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" 3.5245676655212885 "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" 3.614728152751923 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614728152751923 "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" 1.2742727925410895 "source-unit" "eV" "source-std-uncert-value" 3.413266392287048e-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" 3.614728152751923 "source-unit" "angstrom" } "host-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "host-c" { "source-value" 3.614728152751923 "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" 3.5245676655212885 "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" 3.614728152751923 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614728152751923 "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" 2.4891659372695494 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018943186479494056 } "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" 3.614728152751923 "source-unit" "angstrom" } "host-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "host-c" { "source-value" 3.614728152751923 "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" ] } } ]