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_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 [3.6148132324218762] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45925293 0. 0. ] [ 0. 14.45925293 0. ] [ 0. 0. 14.45925293]] Unrelaxed Cell Vector: [14.459252929687505, 0.0, 14.459252929687505, 0.0, 0.0, 14.459252929687505] Unrelaxed Cell Energy: -906.1897051317451 Energy of Unrelaxed Cell With Vacancy: -906.1897051317451 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:54 -901.260664* 0.2470 FIRE: 1 19:09:54 -901.268089* 0.2305 FIRE: 2 19:09:54 -901.280942* 0.1987 FIRE: 3 19:09:54 -901.295854* 0.1542 FIRE: 4 19:09:54 -901.309143* 0.1003 FIRE: 5 19:09:54 -901.317985* 0.0441 FIRE: 6 19:09:54 -901.321493* 0.0448 FIRE: 7 19:09:54 -901.321094* 0.0584 FIRE: 8 19:09:54 -901.321349* 0.0570 FIRE: 9 19:09:54 -901.321836* 0.0542 FIRE: 10 19:09:54 -901.322516* 0.0501 FIRE: 11 19:09:54 -901.323332* 0.0449 FIRE: 12 19:09:54 -901.324217* 0.0385 FIRE: 13 19:09:54 -901.325101* 0.0312 FIRE: 14 19:09:54 -901.325916* 0.0231 FIRE: 15 19:09:54 -901.326667* 0.0145 FIRE: 16 19:09:54 -901.327253* 0.0093 FIRE: 17 19:09:54 -901.327582* 0.0096 FIRE: 18 19:09:54 -901.327642* 0.0191 FIRE: 19 19:09:54 -901.327655* 0.0189 FIRE: 20 19:09:54 -901.327679* 0.0185 FIRE: 21 19:09:54 -901.327715* 0.0179 FIRE: 22 19:09:54 -901.327760* 0.0172 FIRE: 23 19:09:54 -901.327814* 0.0162 FIRE: 24 19:09:54 -901.327873* 0.0151 FIRE: 25 19:09:54 -901.327935* 0.0139 FIRE: 26 19:09:54 -901.328005* 0.0124 FIRE: 27 19:09:54 -901.328081* 0.0106 FIRE: 28 19:09:54 -901.328159* 0.0084 FIRE: 29 19:09:54 -901.328233* 0.0060 FIRE: 30 19:09:54 -901.328301* 0.0040 FIRE: 31 19:09:54 -901.328357* 0.0051 FIRE: 32 19:09:54 -901.328406* 0.0059 FIRE: 33 19:09:54 -901.328451* 0.0062 FIRE: 34 19:09:54 -901.328498* 0.0058 FIRE: 35 19:09:54 -901.328548* 0.0053 FIRE: 36 19:09:54 -901.328590* 0.0044 FIRE: 37 19:09:54 -901.328600* 0.0024 FIRE: 38 19:09:54 -901.328600* 0.0023 FIRE: 39 19:09:54 -901.328601* 0.0023 FIRE: 40 19:09:55 -901.328603* 0.0021 FIRE: 41 19:09:55 -901.328605* 0.0019 FIRE: 42 19:09:55 -901.328607* 0.0017 FIRE: 43 19:09:55 -901.328609* 0.0014 FIRE: 44 19:09:55 -901.328611* 0.0012 FIRE: 45 19:09:55 -901.328612* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.319615 Iterations: 263 Function evaluations: 515 Current VFE: 1.3196151955030473 Energy of Supercell: -906.1897051317451 Unrelaxed Cell Volume: 3022.9959418297153 Current Relaxed Cell Volume: 3019.549961559689 Current Relaxation Volume: 3.4459802700262117 Current Cell: [[1.44537570e+01 0.00000000e+00 0.00000000e+00] [3.86166839e-05 1.44537562e+01 0.00000000e+00] [4.24382239e-05 2.06989175e-05 1.44537569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:13 -901.330286* 0.0011 FIRE: 1 19:10:13 -901.330287* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.319615 Iterations: 298 Function evaluations: 546 Current VFE: 1.3196148291415284 Energy of Supercell: -906.1897051317451 Unrelaxed Cell Volume: 3022.9959418297153 Current Relaxed Cell Volume: 3019.5495850688417 Current Relaxation Volume: 3.446356760873641 Current Cell: [[ 1.44537556e+01 0.00000000e+00 0.00000000e+00] [-9.53954774e-07 1.44537555e+01 0.00000000e+00] [-3.85659084e-09 1.72621031e-07 1.44537571e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:37 -901.330287* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.319615 Iterations: 109 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:46 -901.330287* 0.0010 FIRE: 1 19:10:46 -901.330287* 0.0009 FIRE: 2 19:10:46 -901.330288* 0.0008 FIRE: 3 19:10:46 -901.330288* 0.0006 FIRE: 4 19:10:46 -901.330289* 0.0004 FIRE: 5 19:10:46 -901.330290* 0.0002 FIRE: 6 19:10:46 -901.330290* 0.0002 FIRE: 7 19:10:46 -901.330290* 0.0003 FIRE: 8 19:10:46 -901.330290* 0.0005 FIRE: 9 19:10:46 -901.330290* 0.0004 FIRE: 10 19:10:46 -901.330290* 0.0004 FIRE: 11 19:10:46 -901.330290* 0.0004 FIRE: 12 19:10:46 -901.330290* 0.0004 FIRE: 13 19:10:46 -901.330290* 0.0003 FIRE: 14 19:10:46 -901.330290* 0.0003 FIRE: 15 19:10:46 -901.330291* 0.0002 FIRE: 16 19:10:46 -901.330291* 0.0002 FIRE: 17 19:10:46 -901.330291* 0.0001 FIRE: 18 19:10:46 -901.330291* 0.0001 FIRE: 19 19:10:46 -901.330291* 0.0001 FIRE: 20 19:10:46 -901.330291* 0.0001 Optimization terminated successfully. Current function value: 1.319611 Iterations: 184 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.3196110115534339 Vacancy Formation Energy (unrelaxed): 1.3892373057340137 Unrelaxed Cell Volume: 3022.9959418297153 Relaxed Cell Volume: 3019.5495850688417 Relaxation Volume: 3.446356760873641 Relaxed Cell Vector: [14.453751959250056, -9.837478560384857e-07, 14.453751544266694, -3.806128743672713e-09, 1.7863745776020302e-07, 14.453751767642288] Unrelaxed Cell Vector: [14.459252929687505, 0.0, 14.459252929687505, 0.0, 0.0, 14.459252929687505] Relaxed Cell: [[ 1.44537520e+01 0.00000000e+00 0.00000000e+00] [-9.83747856e-07 1.44537515e+01 0.00000000e+00] [-3.80612874e-09 1.78637458e-07 1.44537518e+01]] Unrelaxed Cell: [[14.45925293 0. 0. ] [ 0. 14.45925293 0. ] [ 0. 0. 14.45925293]] Supercell Size: 5 Unrelaxed Cell: [[18.07406616 0. 0. ] [ 0. 18.07406616 0. ] [ 0. 0. 18.07406616]] Unrelaxed Cell Vector: [18.074066162109382, 0.0, 18.074066162109382, 0.0, 0.0, 18.074066162109382] Unrelaxed Cell Energy: -1769.9017678373934 Energy of Unrelaxed Cell With Vacancy: -1769.9017678373934 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:54 -1764.972727* 0.2470 FIRE: 1 19:10:54 -1764.980152* 0.2305 FIRE: 2 19:10:54 -1764.993005* 0.1987 FIRE: 3 19:10:54 -1765.007918* 0.1542 FIRE: 4 19:10:54 -1765.021207* 0.1003 FIRE: 5 19:10:54 -1765.030051* 0.0441 FIRE: 6 19:10:54 -1765.033562* 0.0448 FIRE: 7 19:10:54 -1765.033171* 0.0584 FIRE: 8 19:10:54 -1765.033426* 0.0570 FIRE: 9 19:10:54 -1765.033914* 0.0542 FIRE: 10 19:10:54 -1765.034596* 0.0501 FIRE: 11 19:10:54 -1765.035414* 0.0448 FIRE: 12 19:10:54 -1765.036303* 0.0385 FIRE: 13 19:10:54 -1765.037191* 0.0311 FIRE: 14 19:10:54 -1765.038012* 0.0231 FIRE: 15 19:10:54 -1765.038771* 0.0146 FIRE: 16 19:10:54 -1765.039368* 0.0094 FIRE: 17 19:10:54 -1765.039716* 0.0097 FIRE: 18 19:10:54 -1765.039804* 0.0191 FIRE: 19 19:10:54 -1765.039818* 0.0189 FIRE: 20 19:10:54 -1765.039844* 0.0185 FIRE: 21 19:10:54 -1765.039883* 0.0180 FIRE: 22 19:10:54 -1765.039932* 0.0172 FIRE: 23 19:10:54 -1765.039989* 0.0163 FIRE: 24 19:10:54 -1765.040054* 0.0152 FIRE: 25 19:10:54 -1765.040123* 0.0139 FIRE: 26 19:10:55 -1765.040201* 0.0124 FIRE: 27 19:10:55 -1765.040288* 0.0106 FIRE: 28 19:10:55 -1765.040380* 0.0085 FIRE: 29 19:10:55 -1765.040472* 0.0062 FIRE: 30 19:10:55 -1765.040562* 0.0043 FIRE: 31 19:10:55 -1765.040648* 0.0053 FIRE: 32 19:10:55 -1765.040731* 0.0062 FIRE: 33 19:10:55 -1765.040817* 0.0066 FIRE: 34 19:10:55 -1765.040912* 0.0063 FIRE: 35 19:10:55 -1765.041015* 0.0051 FIRE: 36 19:10:55 -1765.041114* 0.0040 FIRE: 37 19:10:55 -1765.041181* 0.0018 FIRE: 38 19:10:55 -1765.041188* 0.0026 FIRE: 39 19:10:55 -1765.041189* 0.0025 FIRE: 40 19:10:55 -1765.041192* 0.0023 FIRE: 41 19:10:55 -1765.041195* 0.0021 FIRE: 42 19:10:55 -1765.041199* 0.0017 FIRE: 43 19:10:55 -1765.041203* 0.0013 FIRE: 44 19:10:55 -1765.041207* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.319898 Iterations: 221 Function evaluations: 463 Current VFE: 1.3198982843898648 Energy of Supercell: -1769.9017678373934 Unrelaxed Cell Volume: 5904.2889488861565 Current Relaxed Cell Volume: 5900.848496225031 Current Relaxation Volume: 3.440452661125164 Current Cell: [[ 1.80705549e+01 0.00000000e+00 0.00000000e+00] [-1.03765746e-06 1.80705551e+01 0.00000000e+00] [ 2.80472883e-05 1.05862679e-04 1.80705546e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:23 -1765.042066* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.319898 Iterations: 257 Function evaluations: 501 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:06 -1765.042066* 0.0009 FIRE: 1 19:12:06 -1765.042067* 0.0009 FIRE: 2 19:12:06 -1765.042068* 0.0007 FIRE: 3 19:12:06 -1765.042069* 0.0006 FIRE: 4 19:12:06 -1765.042071* 0.0004 FIRE: 5 19:12:06 -1765.042072* 0.0003 FIRE: 6 19:12:06 -1765.042073* 0.0004 FIRE: 7 19:12:06 -1765.042074* 0.0005 FIRE: 8 19:12:06 -1765.042074* 0.0005 FIRE: 9 19:12:06 -1765.042075* 0.0004 FIRE: 10 19:12:06 -1765.042075* 0.0004 FIRE: 11 19:12:06 -1765.042075* 0.0004 FIRE: 12 19:12:06 -1765.042075* 0.0003 FIRE: 13 19:12:06 -1765.042075* 0.0003 FIRE: 14 19:12:06 -1765.042075* 0.0002 FIRE: 15 19:12:06 -1765.042075* 0.0002 FIRE: 16 19:12:06 -1765.042075* 0.0001 FIRE: 17 19:12:06 -1765.042075* 0.0001 FIRE: 18 19:12:06 -1765.042075* 0.0001 FIRE: 19 19:12:06 -1765.042075* 0.0001 FIRE: 20 19:12:07 -1765.042075* 0.0002 Optimization terminated successfully. Current function value: 1.319889 Iterations: 286 Function evaluations: 574 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.3198891987813113 Vacancy Formation Energy (unrelaxed): 1.3892373057383338 Unrelaxed Cell Volume: 5904.2889488861565 Relaxed Cell Volume: 5900.848496225031 Relaxation Volume: 3.440452661125164 Relaxed Cell Vector: [18.07055533122874, -2.056957503119592e-06, 18.07055593138084, 4.0840321863959765e-07, -3.4716167572432345e-08, 18.07055628614501] Unrelaxed Cell Vector: [18.074066162109382, 0.0, 18.074066162109382, 0.0, 0.0, 18.074066162109382] Relaxed Cell: [[ 1.80705553e+01 0.00000000e+00 0.00000000e+00] [-2.05695750e-06 1.80705559e+01 0.00000000e+00] [ 4.08403219e-07 -3.47161676e-08 1.80705563e+01]] Unrelaxed Cell: [[18.07406616 0. 0. ] [ 0. 18.07406616 0. ] [ 0. 0. 18.07406616]] Supercell Size: 6 Unrelaxed Cell: [[21.68887939 0. 0. ] [ 0. 21.68887939 0. ] [ 0. 0. 21.68887939]] Unrelaxed Cell Vector: [21.688879394531256, 0.0, 21.688879394531256, 0.0, 0.0, 21.688879394531256] Unrelaxed Cell Energy: -3058.390254817875 Energy of Unrelaxed Cell With Vacancy: -3058.390254817875 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:55 -3053.461214* 0.2470 FIRE: 1 19:12:55 -3053.468639* 0.2305 FIRE: 2 19:12:55 -3053.481492* 0.1987 FIRE: 3 19:12:55 -3053.496405* 0.1542 FIRE: 4 19:12:55 -3053.509694* 0.1003 FIRE: 5 19:12:55 -3053.518538* 0.0441 FIRE: 6 19:12:55 -3053.522049* 0.0448 FIRE: 7 19:12:55 -3053.521658* 0.0584 FIRE: 8 19:12:55 -3053.521913* 0.0570 FIRE: 9 19:12:56 -3053.522402* 0.0542 FIRE: 10 19:12:56 -3053.523083* 0.0501 FIRE: 11 19:12:56 -3053.523902* 0.0448 FIRE: 12 19:12:56 -3053.524791* 0.0385 FIRE: 13 19:12:56 -3053.525680* 0.0311 FIRE: 14 19:12:56 -3053.526501* 0.0231 FIRE: 15 19:12:56 -3053.527261* 0.0146 FIRE: 16 19:12:56 -3053.527859* 0.0094 FIRE: 17 19:12:56 -3053.528209* 0.0097 FIRE: 18 19:12:56 -3053.528300* 0.0191 FIRE: 19 19:12:56 -3053.528314* 0.0189 FIRE: 20 19:12:56 -3053.528341* 0.0185 FIRE: 21 19:12:56 -3053.528379* 0.0180 FIRE: 22 19:12:56 -3053.528429* 0.0172 FIRE: 23 19:12:56 -3053.528487* 0.0163 FIRE: 24 19:12:56 -3053.528553* 0.0152 FIRE: 25 19:12:56 -3053.528623* 0.0139 FIRE: 26 19:12:56 -3053.528703* 0.0124 FIRE: 27 19:12:57 -3053.528791* 0.0106 FIRE: 28 19:12:57 -3053.528885* 0.0086 FIRE: 29 19:12:57 -3053.528981* 0.0062 FIRE: 30 19:12:57 -3053.529075* 0.0043 FIRE: 31 19:12:57 -3053.529166* 0.0053 FIRE: 32 19:12:57 -3053.529257* 0.0062 FIRE: 33 19:12:57 -3053.529354* 0.0066 FIRE: 34 19:12:57 -3053.529463* 0.0063 FIRE: 35 19:12:57 -3053.529584* 0.0052 FIRE: 36 19:12:57 -3053.529707* 0.0040 FIRE: 37 19:12:57 -3053.529804* 0.0019 FIRE: 38 19:12:57 -3053.529848* 0.0024 FIRE: 39 19:12:57 -3053.529846* 0.0042 FIRE: 40 19:12:57 -3053.529850* 0.0040 FIRE: 41 19:12:57 -3053.529858* 0.0037 FIRE: 42 19:12:57 -3053.529869* 0.0032 FIRE: 43 19:12:57 -3053.529880* 0.0026 FIRE: 44 19:12:57 -3053.529890* 0.0019 FIRE: 45 19:12:57 -3053.529899* 0.0013 FIRE: 46 19:12:57 -3053.529905* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.320048 Iterations: 321 Function evaluations: 589 Current VFE: 1.3200479070433175 Energy of Supercell: -3058.390254817875 Unrelaxed Cell Volume: 10202.611303675269 Current Relaxed Cell Volume: 10199.170894501478 Current Relaxation Volume: 3.440409173790613 Current Cell: [[2.16864423e+01 0.00000000e+00 0.00000000e+00] [4.30549404e-05 2.16864383e+01 0.00000000e+00] [3.65239028e-05 2.22731148e-05 2.16864431e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:19 -3053.530403* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.320048 Iterations: 234 Function evaluations: 449 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:57 -3053.530403* 0.0007 FIRE: 1 19:14:57 -3053.530404* 0.0006 FIRE: 2 19:14:57 -3053.530406* 0.0006 FIRE: 3 19:14:58 -3053.530409* 0.0005 FIRE: 4 19:14:58 -3053.530412* 0.0005 FIRE: 5 19:14:58 -3053.530415* 0.0005 FIRE: 6 19:14:58 -3053.530418* 0.0004 FIRE: 7 19:14:58 -3053.530421* 0.0004 FIRE: 8 19:14:58 -3053.530424* 0.0003 FIRE: 9 19:14:58 -3053.530425* 0.0002 FIRE: 10 19:14:58 -3053.530426* 0.0002 FIRE: 11 19:14:58 -3053.530426* 0.0002 FIRE: 12 19:14:58 -3053.530426* 0.0002 FIRE: 13 19:14:58 -3053.530426* 0.0002 FIRE: 14 19:14:58 -3053.530426* 0.0002 FIRE: 15 19:14:58 -3053.530426* 0.0002 FIRE: 16 19:14:58 -3053.530426* 0.0001 FIRE: 17 19:14:58 -3053.530426* 0.0001 FIRE: 18 19:14:58 -3053.530426* 0.0001 FIRE: 19 19:14:58 -3053.530427* 0.0001 FIRE: 20 19:14:58 -3053.530427* 0.0001 Optimization terminated successfully. Current function value: 1.320025 Iterations: 263 Function evaluations: 547 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.3200245985385664 Vacancy Formation Energy (unrelaxed): 1.3892373056969518 Unrelaxed Cell Volume: 10202.611303675269 Relaxed Cell Volume: 10199.170894501478 Relaxation Volume: 3.440409173790613 Relaxed Cell Vector: [21.686444790402106, -2.9160209929123456e-06, 21.686444363177635, 1.248850264825554e-05, 3.0833552199018425e-05, 21.6864467900332] Unrelaxed Cell Vector: [21.688879394531256, 0.0, 21.688879394531256, 0.0, 0.0, 21.688879394531256] Relaxed Cell: [[ 2.16864448e+01 0.00000000e+00 0.00000000e+00] [-2.91602099e-06 2.16864444e+01 0.00000000e+00] [ 1.24885026e-05 3.08335522e-05 2.16864468e+01]] Unrelaxed Cell: [[21.68887939 0. 0. ] [ 0. 21.68887939 0. ] [ 0. 0. 21.68887939]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3892373057340137, 1.3892373057383338, 1.3892373056969518] Formation Energy By Size: [1.3196110115534339, 1.3198891987813113, 1.3200245985385664] Relaxation Volume By Size: [3.446356760873641, 3.440452661125164, 3.440409173790613] [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: [1.38923731 1.38923731] Fitting Results: (array([ 1.38923731e+00, -5.66592325e-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: [1.31961101 1.3198892 ] Fitting Results: (array([ 1.32018107, -0.03648357]), 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: [3.44635676 3.44045266] Fitting Results: (array([3.4342582 , 0.77430816]), 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: [1.38923731 1.38923731] Fitting Results: (array([1.38923731e+00, 1.22780782e-08]), 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: [1.3198892 1.3200246] Fitting Results: (array([ 1.32021059, -0.04017355]), 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: [3.44045266 3.44040917] Fitting Results: (array([3.44034944, 0.01290284]), 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: [1.38923731 1.38923731 1.38923731] Fitting Results: (array([1.38923731e+00, 2.69978955e-09]), array([5.72303469e-22]), 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: [1.31961101 1.3198892 1.3200246 ] Fitting Results: (array([ 1.32019405, -0.03742193]), array([4.72303298e-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: [3.44635676 3.44045266 3.44040917] Fitting Results: (array([3.43693719, 0.58068436]), array([2.01096243e-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: [1.38923731 1.38923731 1.38923731] Fitting Results: (array([ 1.38923731e+00, 6.79868129e-08, -2.26653609e-07]), 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: [1.31961101 1.3198892 1.3200246 ] Fitting Results: (array([ 1.32023444, -0.05617723, 0.06511184]), 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: [3.44635676 3.44045266 3.44040917] Fitting Results: (array([ 3.44527084, -3.28935745, 13.43542562]), 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: [1.38923731 1.38923731 1.38923731] Fitting Results: (array([ 1.38923731e+00, 3.71586337e-08, -4.38122829e-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: [1.31961101 1.3198892 1.3200246 ] Fitting Results: (array([ 1.32022749, -0.04732108, 0.12586158]), 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: [3.44635676 3.44045266 3.44040917] Fitting Results: (array([ 3.44383757, -1.46194465, 25.97076086]), 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: [1.38923731 1.38923731 1.38923731] Fitting Results: (array([ 1.38923731e+00, 2.70321137e-08, -1.16820015e-06]), 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: [1.31961101 1.3198892 1.3200246 ] Fitting Results: (array([ 1.32022302, -0.04441199, 0.33559429]), 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: [3.44635676 3.44045266 3.44040917] Fitting Results: (array([ 3.44291417, -0.86167137, 69.2478109 ]), 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: [[1.3892373057428655, 1.389237305640109], [1.3892373056976723], [1.3892373055570855], [1.3892373055812646], [1.3892373055968417]] Formation Energy Fits By Size: [[1.3201810673482637, 1.3202105872161145], [1.3201940505113061], [1.3202344377053712], [1.320227491701993], [1.3202230166341562]] Relaxation Volume Fits By Size: [[3.4342581958152842, 3.440349438440955], [3.4369371914170608], [3.4452708397676544], [3.4438375748197254], [3.442914172178077]] [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" 1.389237305640109 "source-unit" "eV" "source-std-uncert-value" 2.3308504751332817e-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" 3.6148132324218762 "source-unit" "angstrom" } "host-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "host-c" { "source-value" 3.6148132324218762 "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" 3.5398035356705426 "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" 3.6148132324218762 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6148132324218762 "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" 1.3202105872161145 "source-unit" "eV" "source-std-uncert-value" 3.334864662200171e-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" 3.6148132324218762 "source-unit" "angstrom" } "host-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "host-c" { "source-value" 3.6148132324218762 "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" 3.5398035356705426 "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" 3.6148132324218762 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6148132324218762 "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" 3.440349438440955 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007580913458121428 } "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" 3.6148132324218762 "source-unit" "angstrom" } "host-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "host-c" { "source-value" 3.6148132324218762 "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" ] } } ]