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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 [3.620000052452088] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.48000021 0. 0. ] [ 0. 14.48000021 0. ] [ 0. 0. 14.48000021]] Unrelaxed Cell Vector: [14.480000209808352, 0.0, 14.480000209808352, 0.0, 0.0, 14.480000209808352] Unrelaxed Cell Energy: -906.2399845317618 Energy of Unrelaxed Cell With Vacancy: -906.2399845317618 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:03 -901.506618* 0.2247 FIRE: 1 18:33:03 -901.513611* 0.2080 FIRE: 2 18:33:03 -901.525612* 0.1758 FIRE: 3 18:33:03 -901.539324* 0.1311 FIRE: 4 18:33:03 -901.551267* 0.0778 FIRE: 5 18:33:03 -901.559023* 0.0459 FIRE: 6 18:33:03 -901.562232* 0.0419 FIRE: 7 18:33:03 -901.562461* 0.0646 FIRE: 8 18:33:03 -901.562747* 0.0629 FIRE: 9 18:33:03 -901.563294* 0.0594 FIRE: 10 18:33:03 -901.564048* 0.0542 FIRE: 11 18:33:03 -901.564939* 0.0476 FIRE: 12 18:33:03 -901.565885* 0.0397 FIRE: 13 18:33:03 -901.566804* 0.0307 FIRE: 14 18:33:03 -901.567619* 0.0210 FIRE: 15 18:33:03 -901.568330* 0.0137 FIRE: 16 18:33:03 -901.568837* 0.0137 FIRE: 17 18:33:03 -901.569085* 0.0148 FIRE: 18 18:33:03 -901.569113* 0.0251 FIRE: 19 18:33:03 -901.569132* 0.0248 FIRE: 20 18:33:03 -901.569169* 0.0241 FIRE: 21 18:33:03 -901.569223* 0.0232 FIRE: 22 18:33:03 -901.569289* 0.0220 FIRE: 23 18:33:03 -901.569366* 0.0205 FIRE: 24 18:33:03 -901.569448* 0.0188 FIRE: 25 18:33:03 -901.569533* 0.0168 FIRE: 26 18:33:03 -901.569625* 0.0144 FIRE: 27 18:33:03 -901.569719* 0.0116 FIRE: 28 18:33:03 -901.569809* 0.0083 FIRE: 29 18:33:03 -901.569885* 0.0049 FIRE: 30 18:33:03 -901.569946* 0.0055 FIRE: 31 18:33:03 -901.569991* 0.0066 FIRE: 32 18:33:03 -901.570031* 0.0072 FIRE: 33 18:33:03 -901.570077* 0.0075 FIRE: 34 18:33:03 -901.570137* 0.0081 FIRE: 35 18:33:03 -901.570204* 0.0073 FIRE: 36 18:33:03 -901.570254* 0.0049 FIRE: 37 18:33:03 -901.570252* 0.0022 FIRE: 38 18:33:03 -901.570253* 0.0021 FIRE: 39 18:33:03 -901.570256* 0.0020 FIRE: 40 18:33:04 -901.570259* 0.0018 FIRE: 41 18:33:04 -901.570262* 0.0015 FIRE: 42 18:33:04 -901.570266* 0.0013 FIRE: 43 18:33:04 -901.570270* 0.0011 FIRE: 44 18:33:04 -901.570272* 0.0011 FIRE: 45 18:33:04 -901.570275* 0.0010 FIRE: 46 18:33:04 -901.570276* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127102 Iterations: 262 Function evaluations: 502 Current VFE: 1.1271022375666462 Energy of Supercell: -906.2399845317618 Unrelaxed Cell Volume: 3036.027523971806 Current Relaxed Cell Volume: 3031.706004375878 Current Relaxation Volume: 4.321519595928294 Current Cell: [[1.44731261e+01 0.00000000e+00 0.00000000e+00] [4.77336152e-05 1.44731271e+01 0.00000000e+00] [1.57937382e-05 4.92930707e-05 1.44731266e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:07 -901.572882* 0.0014 FIRE: 1 18:33:07 -901.572883* 0.0013 FIRE: 2 18:33:07 -901.572884* 0.0011 FIRE: 3 18:33:07 -901.572885* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127100 Iterations: 289 Function evaluations: 534 Current VFE: 1.127099598799532 Energy of Supercell: -906.2399845317618 Unrelaxed Cell Volume: 3036.027523971806 Current Relaxed Cell Volume: 3031.7042823739084 Current Relaxation Volume: 4.323241597897777 Current Cell: [[ 1.44731241e+01 0.00000000e+00 0.00000000e+00] [-5.57429604e-07 1.44731231e+01 0.00000000e+00] [-6.63492878e-07 3.85054460e-08 1.44731244e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:10 -901.572885* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127100 Iterations: 115 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:12 -901.572885* 0.0008 FIRE: 1 18:33:12 -901.572885* 0.0007 FIRE: 2 18:33:12 -901.572886* 0.0006 FIRE: 3 18:33:12 -901.572886* 0.0005 FIRE: 4 18:33:12 -901.572886* 0.0004 FIRE: 5 18:33:12 -901.572887* 0.0002 FIRE: 6 18:33:12 -901.572887* 0.0002 FIRE: 7 18:33:12 -901.572887* 0.0003 FIRE: 8 18:33:12 -901.572887* 0.0003 FIRE: 9 18:33:12 -901.572887* 0.0003 FIRE: 10 18:33:12 -901.572887* 0.0002 FIRE: 11 18:33:12 -901.572887* 0.0002 FIRE: 12 18:33:12 -901.572887* 0.0002 FIRE: 13 18:33:12 -901.572887* 0.0002 FIRE: 14 18:33:12 -901.572887* 0.0001 FIRE: 15 18:33:12 -901.572887* 0.0001 FIRE: 16 18:33:12 -901.572887* 0.0001 FIRE: 17 18:33:12 -901.572887* 0.0001 FIRE: 18 18:33:12 -901.572887* 0.0001 FIRE: 19 18:33:12 -901.572887* 0.0001 FIRE: 20 18:33:12 -901.572887* 0.0001 Optimization terminated successfully. Current function value: 1.127097 Iterations: 176 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1270973979840164 Vacancy Formation Energy (unrelaxed): 1.1933668660547028 Unrelaxed Cell Volume: 3036.027523971806 Relaxed Cell Volume: 3031.7042823739084 Relaxation Volume: 4.323241597897777 Relaxed Cell Vector: [14.473120434129871, -5.696547501696961e-07, 14.47312077798772, -6.734248588623123e-07, 3.8408391147815387e-08, 14.473120932540489] Unrelaxed Cell Vector: [14.480000209808352, 0.0, 14.480000209808352, 0.0, 0.0, 14.480000209808352] Relaxed Cell: [[ 1.44731204e+01 0.00000000e+00 0.00000000e+00] [-5.69654750e-07 1.44731208e+01 0.00000000e+00] [-6.73424859e-07 3.84083911e-08 1.44731209e+01]] Unrelaxed Cell: [[14.48000021 0. 0. ] [ 0. 14.48000021 0. ] [ 0. 0. 14.48000021]] Supercell Size: 5 Unrelaxed Cell: [[18.10000026 0. 0. ] [ 0. 18.10000026 0. ] [ 0. 0. 18.10000026]] Unrelaxed Cell Vector: [18.10000026226044, 0.0, 18.10000026226044, 0.0, 0.0, 18.10000026226044] Unrelaxed Cell Energy: -1769.9999697885742 Energy of Unrelaxed Cell With Vacancy: -1769.9999697885742 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:16 -1765.266603* 0.2247 FIRE: 1 18:33:16 -1765.273596* 0.2080 FIRE: 2 18:33:16 -1765.285598* 0.1758 FIRE: 3 18:33:16 -1765.299312* 0.1311 FIRE: 4 18:33:16 -1765.311256* 0.0778 FIRE: 5 18:33:16 -1765.319013* 0.0459 FIRE: 6 18:33:16 -1765.322220* 0.0419 FIRE: 7 18:33:16 -1765.322447* 0.0646 FIRE: 8 18:33:16 -1765.322735* 0.0629 FIRE: 9 18:33:16 -1765.323282* 0.0594 FIRE: 10 18:33:16 -1765.324039* 0.0542 FIRE: 11 18:33:16 -1765.324933* 0.0476 FIRE: 12 18:33:17 -1765.325885* 0.0397 FIRE: 13 18:33:17 -1765.326811* 0.0307 FIRE: 14 18:33:17 -1765.327636* 0.0210 FIRE: 15 18:33:17 -1765.328363* 0.0138 FIRE: 16 18:33:17 -1765.328898* 0.0137 FIRE: 17 18:33:17 -1765.329193* 0.0147 FIRE: 18 18:33:17 -1765.329295* 0.0251 FIRE: 19 18:33:17 -1765.329316* 0.0248 FIRE: 20 18:33:17 -1765.329359* 0.0241 FIRE: 21 18:33:17 -1765.329419* 0.0232 FIRE: 22 18:33:17 -1765.329496* 0.0220 FIRE: 23 18:33:17 -1765.329585* 0.0205 FIRE: 24 18:33:17 -1765.329683* 0.0188 FIRE: 25 18:33:17 -1765.329785* 0.0168 FIRE: 26 18:33:17 -1765.329899* 0.0145 FIRE: 27 18:33:17 -1765.330020* 0.0117 FIRE: 28 18:33:17 -1765.330142* 0.0085 FIRE: 29 18:33:17 -1765.330259* 0.0057 FIRE: 30 18:33:17 -1765.330368* 0.0057 FIRE: 31 18:33:17 -1765.330471* 0.0070 FIRE: 32 18:33:17 -1765.330576* 0.0078 FIRE: 33 18:33:17 -1765.330695* 0.0078 FIRE: 34 18:33:17 -1765.330837* 0.0075 FIRE: 35 18:33:17 -1765.330992* 0.0064 FIRE: 36 18:33:17 -1765.331130* 0.0037 FIRE: 37 18:33:17 -1765.331205* 0.0018 FIRE: 38 18:33:17 -1765.331200* 0.0040 FIRE: 39 18:33:17 -1765.331204* 0.0038 FIRE: 40 18:33:17 -1765.331211* 0.0035 FIRE: 41 18:33:17 -1765.331219* 0.0030 FIRE: 42 18:33:17 -1765.331228* 0.0023 FIRE: 43 18:33:17 -1765.331236* 0.0016 FIRE: 44 18:33:17 -1765.331242* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127391 Iterations: 341 Function evaluations: 624 Current VFE: 1.1273914760008665 Energy of Supercell: -1769.9999697885742 Unrelaxed Cell Volume: 5929.741257757438 Current Relaxed Cell Volume: 5925.434688472096 Current Relaxation Volume: 4.3065692853415385 Current Cell: [[1.80956168e+01 0.00000000e+00 0.00000000e+00] [4.58292992e-05 1.80956169e+01 0.00000000e+00] [2.76394210e-05 3.46441520e-05 1.80956186e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:38 -1765.332578* 0.0014 FIRE: 1 18:33:38 -1765.332579* 0.0012 FIRE: 2 18:33:38 -1765.332581* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127389 Iterations: 255 Function evaluations: 480 Current VFE: 1.1273888952562174 Energy of Supercell: -1769.9999697885742 Unrelaxed Cell Volume: 5929.741257757438 Current Relaxed Cell Volume: 5925.434296492652 Current Relaxation Volume: 4.3069612647859685 Current Cell: [[1.80956166e+01 0.00000000e+00 0.00000000e+00] [3.83596146e-09 1.80956168e+01 0.00000000e+00] [8.27642863e-07 8.00744090e-08 1.80956176e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:54 -1765.332581* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127389 Iterations: 124 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:06 -1765.332581* 0.0009 FIRE: 1 18:34:06 -1765.332582* 0.0008 FIRE: 2 18:34:06 -1765.332583* 0.0006 FIRE: 3 18:34:06 -1765.332584* 0.0005 FIRE: 4 18:34:06 -1765.332586* 0.0004 FIRE: 5 18:34:06 -1765.332587* 0.0003 FIRE: 6 18:34:06 -1765.332588* 0.0005 FIRE: 7 18:34:06 -1765.332589* 0.0006 FIRE: 8 18:34:06 -1765.332590* 0.0006 FIRE: 9 18:34:06 -1765.332591* 0.0004 FIRE: 10 18:34:06 -1765.332592* 0.0002 FIRE: 11 18:34:06 -1765.332592* 0.0002 FIRE: 12 18:34:06 -1765.332592* 0.0002 FIRE: 13 18:34:06 -1765.332592* 0.0002 FIRE: 14 18:34:06 -1765.332592* 0.0001 FIRE: 15 18:34:06 -1765.332592* 0.0001 FIRE: 16 18:34:06 -1765.332592* 0.0001 FIRE: 17 18:34:06 -1765.332592* 0.0001 FIRE: 18 18:34:06 -1765.332592* 0.0001 FIRE: 19 18:34:06 -1765.332592* 0.0001 FIRE: 20 18:34:06 -1765.332592* 0.0001 Optimization terminated successfully. Current function value: 1.127378 Iterations: 193 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.127377989677143 Vacancy Formation Energy (unrelaxed): 1.1933668660544754 Unrelaxed Cell Volume: 5929.741257757438 Relaxed Cell Volume: 5925.434296492652 Relaxation Volume: 4.3069612647859685 Relaxed Cell Vector: [18.09561576009713, 3.90740244970222e-09, 18.0956157599675, 8.175793763194536e-07, 8.282961942317654e-08, 18.09561601197349] Unrelaxed Cell Vector: [18.10000026226044, 0.0, 18.10000026226044, 0.0, 0.0, 18.10000026226044] Relaxed Cell: [[1.80956158e+01 0.00000000e+00 0.00000000e+00] [3.90740245e-09 1.80956158e+01 0.00000000e+00] [8.17579376e-07 8.28296194e-08 1.80956160e+01]] Unrelaxed Cell: [[18.10000026 0. 0. ] [ 0. 18.10000026 0. ] [ 0. 0. 18.10000026]] Supercell Size: 6 Unrelaxed Cell: [[21.72000031 0. 0. ] [ 0. 21.72000031 0. ] [ 0. 0. 21.72000031]] Unrelaxed Cell Vector: [21.72000031471253, 0.0, 21.72000031471253, 0.0, 0.0, 21.72000031471253] Unrelaxed Cell Energy: -3058.5599477915407 Energy of Unrelaxed Cell With Vacancy: -3058.5599477915407 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:25 -3053.826581* 0.2247 FIRE: 1 18:34:25 -3053.833574* 0.2080 FIRE: 2 18:34:25 -3053.845576* 0.1758 FIRE: 3 18:34:26 -3053.859290* 0.1311 FIRE: 4 18:34:26 -3053.871234* 0.0778 FIRE: 5 18:34:26 -3053.878991* 0.0459 FIRE: 6 18:34:26 -3053.882198* 0.0419 FIRE: 7 18:34:26 -3053.882425* 0.0646 FIRE: 8 18:34:26 -3053.882713* 0.0629 FIRE: 9 18:34:26 -3053.883260* 0.0594 FIRE: 10 18:34:26 -3053.884017* 0.0542 FIRE: 11 18:34:26 -3053.884911* 0.0476 FIRE: 12 18:34:26 -3053.885863* 0.0397 FIRE: 13 18:34:26 -3053.886789* 0.0307 FIRE: 14 18:34:26 -3053.887614* 0.0210 FIRE: 15 18:34:26 -3053.888341* 0.0138 FIRE: 16 18:34:26 -3053.888877* 0.0137 FIRE: 17 18:34:26 -3053.889174* 0.0147 FIRE: 18 18:34:26 -3053.889279* 0.0251 FIRE: 19 18:34:26 -3053.889301* 0.0248 FIRE: 20 18:34:26 -3053.889343* 0.0241 FIRE: 21 18:34:26 -3053.889405* 0.0232 FIRE: 22 18:34:26 -3053.889482* 0.0220 FIRE: 23 18:34:26 -3053.889572* 0.0205 FIRE: 24 18:34:26 -3053.889671* 0.0188 FIRE: 25 18:34:26 -3053.889775* 0.0168 FIRE: 26 18:34:26 -3053.889891* 0.0145 FIRE: 27 18:34:26 -3053.890015* 0.0117 FIRE: 28 18:34:26 -3053.890142* 0.0085 FIRE: 29 18:34:26 -3053.890266* 0.0057 FIRE: 30 18:34:26 -3053.890384* 0.0057 FIRE: 31 18:34:26 -3053.890499* 0.0070 FIRE: 32 18:34:26 -3053.890621* 0.0078 FIRE: 33 18:34:26 -3053.890763* 0.0078 FIRE: 34 18:34:26 -3053.890935* 0.0075 FIRE: 35 18:34:26 -3053.891129* 0.0065 FIRE: 36 18:34:26 -3053.891316* 0.0038 FIRE: 37 18:34:26 -3053.891452* 0.0019 FIRE: 38 18:34:26 -3053.891517* 0.0039 FIRE: 39 18:34:26 -3053.891541* 0.0056 FIRE: 40 18:34:26 -3053.891548* 0.0052 FIRE: 41 18:34:26 -3053.891560* 0.0046 FIRE: 42 18:34:26 -3053.891576* 0.0036 FIRE: 43 18:34:26 -3053.891591* 0.0025 FIRE: 44 18:34:26 -3053.891605* 0.0016 FIRE: 45 18:34:26 -3053.891614* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127559 Iterations: 263 Function evaluations: 518 Current VFE: 1.1275592238603167 Energy of Supercell: -3058.5599477915407 Unrelaxed Cell Volume: 10246.592893404844 Current Relaxed Cell Volume: 10242.291403828678 Current Relaxation Volume: 4.301489576166205 Current Cell: [[2.17169591e+01 0.00000000e+00 0.00000000e+00] [1.62255181e-05 2.17169573e+01 0.00000000e+00] [6.70848283e-05 4.32806975e-05 2.17169653e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:50 -3053.892389* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127559 Iterations: 231 Function evaluations: 453 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:10 -3053.892389* 0.0008 FIRE: 1 18:35:10 -3053.892390* 0.0008 FIRE: 2 18:35:10 -3053.892393* 0.0008 FIRE: 3 18:35:10 -3053.892396* 0.0007 FIRE: 4 18:35:10 -3053.892401* 0.0007 FIRE: 5 18:35:10 -3053.892405* 0.0006 FIRE: 6 18:35:10 -3053.892409* 0.0005 FIRE: 7 18:35:10 -3053.892413* 0.0005 FIRE: 8 18:35:10 -3053.892417* 0.0005 FIRE: 9 18:35:10 -3053.892420* 0.0003 FIRE: 10 18:35:10 -3053.892422* 0.0003 FIRE: 11 18:35:10 -3053.892422* 0.0004 FIRE: 12 18:35:10 -3053.892422* 0.0004 FIRE: 13 18:35:10 -3053.892423* 0.0003 FIRE: 14 18:35:10 -3053.892423* 0.0003 FIRE: 15 18:35:10 -3053.892423* 0.0003 FIRE: 16 18:35:10 -3053.892423* 0.0003 FIRE: 17 18:35:10 -3053.892423* 0.0002 FIRE: 18 18:35:10 -3053.892424* 0.0002 FIRE: 19 18:35:10 -3053.892424* 0.0002 FIRE: 20 18:35:10 -3053.892424* 0.0002 Optimization terminated successfully. Current function value: 1.127524 Iterations: 268 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.127523640376694 Vacancy Formation Energy (unrelaxed): 1.1933668660440162 Unrelaxed Cell Volume: 10246.592893404844 Relaxed Cell Volume: 10242.291403828678 Relaxation Volume: 4.301489576166205 Relaxed Cell Vector: [21.716964643447557, 3.040925548542787e-05, 21.716961483988065, 8.597130186567399e-07, 7.756068595694387e-07, 21.716960403203515] Unrelaxed Cell Vector: [21.72000031471253, 0.0, 21.72000031471253, 0.0, 0.0, 21.72000031471253] Relaxed Cell: [[2.17169646e+01 0.00000000e+00 0.00000000e+00] [3.04092555e-05 2.17169615e+01 0.00000000e+00] [8.59713019e-07 7.75606860e-07 2.17169604e+01]] Unrelaxed Cell: [[21.72000031 0. 0. ] [ 0. 21.72000031 0. ] [ 0. 0. 21.72000031]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1933668660547028, 1.1933668660544754, 1.1933668660440162] Formation Energy By Size: [1.1270973979840164, 1.127377989677143, 1.127523640376694] Relaxation Volume By Size: [4.323241597897777, 4.3069612647859685, 4.301489576166205] [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: [1.19336687 1.19336687] Fitting Results: (array([1.19336687e+00, 2.98163058e-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: [1.1270974 1.12737799] Fitting Results: (array([ 1.12767238, -0.03679891]), 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: [4.3232416 4.30696126] Fitting Results: (array([4.28988026, 2.13512565]), 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: [1.19336687 1.19336687] Fitting Results: (array([1.19336687e+00, 3.10322391e-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: [1.12737799 1.12752364] Fitting Results: (array([ 1.12772371, -0.04321504]), 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: [4.30696126 4.30148958] Fitting Results: (array([4.29397352, 1.62346805]), 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: [1.19336687 1.19336687 1.19336687] Fitting Results: (array([1.19336687e+00, 8.11394604e-10]), array([3.27661696e-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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12769496, -0.03843052]), array([1.42796885e-10]), 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: [4.3232416 4.30696126 4.30148958] Fitting Results: (array([4.29168052, 2.00501218]), array([9.08094398e-07]), 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: [1.19336687 1.19336687 1.19336687] Fitting Results: (array([ 1.19336687e+00, 1.64330307e-08, -5.42328325e-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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12776518, -0.07104219, 0.11321626]), 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: [4.3232416 4.30696126 4.30148958] Fitting Results: (array([ 4.29728066, -0.59562146, 9.02848641]), 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: [1.19336687 1.19336687 1.19336687] Fitting Results: (array([ 1.19336687e+00, 9.05657865e-09, -1.04832401e-07]), 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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.1277531 , -0.05564314, 0.21884774]), 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: [4.3232416 4.30696126 4.30148958] Fitting Results: (array([ 4.29631752, 0.63238367, 17.45212009]), 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: [1.19336687 1.19336687 1.19336687] Fitting Results: (array([ 1.19336687e+00, 6.63354262e-09, -2.79522587e-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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12774532, -0.05058481, 0.58353033]), 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: [4.3232416 4.30696126 4.30148958] Fitting Results: (array([ 4.295697 , 1.03576197, 46.53391243]), 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: [[1.193366866054236, 1.1933668660296495], [1.1933668660434227], [1.1933668660097843], [1.1933668660155698], [1.1933668660192964]] Formation Energy Fits By Size: [[1.1276723809617342, 1.1277237100189341], [1.1276949560464802], [1.127765181177732], [1.1277531034880035], [1.1277453222535447]] Relaxation Volume Fits By Size: [[4.289880259553905, 4.293973520369826], [4.291680520747994], [4.297280658247589], [4.296317516962515], [4.295696998608106]] [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" 1.1933668660296495 "source-unit" "eV" "source-std-uncert-value" 3.558348362276419e-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" 3.620000052452088 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000052452088 "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" 3.5399999395769686 "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" 3.620000052452088 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000052452088 "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" 1.1277237100189341 "source-unit" "eV" "source-std-uncert-value" 5.464468243822654e-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" 3.620000052452088 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000052452088 "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" 3.5399999395769686 "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" 3.620000052452088 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000052452088 "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" 4.293973520369826 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004022445572463009 } "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" 3.620000052452088 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000052452088 "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" ] } } ]