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: W bcc Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 [3.16519995033741] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82599975 0. 0. ] [ 0. 15.82599975 0. ] [ 0. 0. 15.82599975]] Unrelaxed Cell Vector: [15.82599975168705, 0.0, 15.82599975168705, 0.0, 0.0, 15.82599975168705] Unrelaxed Cell Energy: -2225.000589726396 Energy of Unrelaxed Cell With Vacancy: -2225.000589726396 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:23:31 -2212.388590* 0.3568 FIRE: 1 19:23:32 -2212.405120* 0.3107 FIRE: 2 19:23:32 -2212.430299* 0.2280 FIRE: 3 19:23:32 -2212.453001* 0.1242 FIRE: 4 19:23:33 -2212.464808* 0.0651 FIRE: 5 19:23:34 -2212.463943* 0.0857 FIRE: 6 19:23:35 -2212.464251* 0.0820 FIRE: 7 19:23:35 -2212.464812* 0.0750 FIRE: 8 19:23:37 -2212.465535* 0.0650 FIRE: 9 19:23:39 -2212.466303* 0.0526 FIRE: 10 19:23:42 -2212.467001* 0.0411 FIRE: 11 19:23:44 -2212.467540* 0.0292 FIRE: 12 19:23:46 -2212.467874* 0.0163 FIRE: 13 19:23:48 -2212.468016* 0.0167 FIRE: 14 19:23:48 -2212.467969* 0.0161 FIRE: 15 19:23:49 -2212.467979* 0.0158 FIRE: 16 19:23:50 -2212.467999* 0.0151 FIRE: 17 19:23:51 -2212.468026* 0.0142 FIRE: 18 19:23:52 -2212.468058* 0.0129 FIRE: 19 19:23:53 -2212.468094* 0.0115 FIRE: 20 19:23:54 -2212.468129* 0.0097 FIRE: 21 19:23:57 -2212.468161* 0.0078 FIRE: 22 19:23:59 -2212.468190* 0.0059 FIRE: 23 19:24:01 -2212.468211* 0.0041 FIRE: 24 19:24:03 -2212.468220* 0.0024 FIRE: 25 19:24:06 -2212.468216* 0.0041 FIRE: 26 19:24:08 -2212.468216* 0.0041 FIRE: 27 19:24:10 -2212.468217* 0.0039 FIRE: 28 19:24:10 -2212.468218* 0.0038 FIRE: 29 19:24:12 -2212.468219* 0.0036 FIRE: 30 19:24:13 -2212.468220* 0.0033 FIRE: 31 19:24:15 -2212.468221* 0.0030 FIRE: 32 19:24:18 -2212.468223* 0.0026 FIRE: 33 19:24:18 -2212.468224* 0.0022 FIRE: 34 19:24:20 -2212.468226* 0.0017 FIRE: 35 19:24:22 -2212.468227* 0.0011 FIRE: 36 19:24:23 -2212.468228* 0.0005 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631201 Iterations: 482 Function evaluations: 829 Current VFE: 3.631201057186445 Energy of Supercell: -2225.000589726396 Unrelaxed Cell Volume: 3963.8157933969237 Current Relaxed Cell Volume: 3961.6308902948913 Current Relaxation Volume: 2.184903102032422 Current Cell: [[1.58230913e+01 0.00000000e+00 0.00000000e+00] [1.50599694e-07 1.58230908e+01 0.00000000e+00] [6.43237692e-07 1.19087125e-06 1.58230921e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:29:24 -2212.469386* 0.0042 FIRE: 1 19:29:25 -2212.469388* 0.0036 FIRE: 2 19:29:25 -2212.469391* 0.0023 FIRE: 3 19:29:25 -2212.469393* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631194 Iterations: 164 Function evaluations: 353 Current VFE: 3.6311943100768076 Energy of Supercell: -2225.000589726396 Unrelaxed Cell Volume: 3963.8157933969237 Current Relaxed Cell Volume: 3961.6206607460285 Current Relaxation Volume: 2.195132650895175 Current Cell: [[1.58230778e+01 0.00000000e+00 0.00000000e+00] [1.52655193e-07 1.58230778e+01 0.00000000e+00] [6.32646485e-07 1.22561926e-06 1.58230778e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:30:57 -2212.469393* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631194 Iterations: 113 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:32:02 -2212.469393* 0.0008 FIRE: 1 19:32:03 -2212.469393* 0.0008 FIRE: 2 19:32:03 -2212.469394* 0.0007 FIRE: 3 19:32:03 -2212.469394* 0.0006 FIRE: 4 19:32:03 -2212.469394* 0.0004 FIRE: 5 19:32:04 -2212.469394* 0.0003 FIRE: 6 19:32:04 -2212.469394* 0.0003 FIRE: 7 19:32:04 -2212.469394* 0.0003 FIRE: 8 19:32:04 -2212.469394* 0.0003 FIRE: 9 19:32:05 -2212.469395* 0.0003 FIRE: 10 19:32:05 -2212.469395* 0.0002 FIRE: 11 19:32:05 -2212.469395* 0.0002 FIRE: 12 19:32:05 -2212.469395* 0.0002 FIRE: 13 19:32:05 -2212.469395* 0.0001 FIRE: 14 19:32:06 -2212.469395* 0.0001 FIRE: 15 19:32:06 -2212.469395* 0.0000 FIRE: 16 19:32:06 -2212.469395* 0.0000 FIRE: 17 19:32:06 -2212.469395* 0.0000 FIRE: 18 19:32:06 -2212.469395* 0.0000 FIRE: 19 19:32:07 -2212.469395* 0.0000 FIRE: 20 19:32:07 -2212.469395* 0.0000 Optimization terminated successfully. Current function value: 3.631193 Iterations: 180 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.6311927842948535 Vacancy Formation Energy (unrelaxed): 3.7119971882957543 Unrelaxed Cell Volume: 3963.8157933969237 Relaxed Cell Volume: 3961.6206607460285 Relaxation Volume: 2.195132650895175 Relaxed Cell Vector: [15.823073523245709, 1.5517986116053012e-07, 15.823073170779246, 6.450380284093587e-07, 1.2537152323265148e-06, 15.823073307402616] Unrelaxed Cell Vector: [15.82599975168705, 0.0, 15.82599975168705, 0.0, 0.0, 15.82599975168705] Relaxed Cell: [[1.58230735e+01 0.00000000e+00 0.00000000e+00] [1.55179861e-07 1.58230732e+01 0.00000000e+00] [6.45038028e-07 1.25371523e-06 1.58230733e+01]] Unrelaxed Cell: [[15.82599975 0. 0. ] [ 0. 15.82599975 0. ] [ 0. 0. 15.82599975]] Supercell Size: 6 Unrelaxed Cell: [[18.9911997 0. 0. ] [ 0. 18.9911997 0. ] [ 0. 0. 18.9911997]] Unrelaxed Cell Vector: [18.99119970202446, 0.0, 18.99119970202446, 0.0, 0.0, 18.99119970202446] Unrelaxed Cell Energy: -3844.8010190475266 Energy of Unrelaxed Cell With Vacancy: -3844.8010190475266 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:33:32 -3832.189020* 0.3568 FIRE: 1 19:33:32 -3832.205550* 0.3107 FIRE: 2 19:33:32 -3832.230730* 0.2280 FIRE: 3 19:33:33 -3832.253436* 0.1242 FIRE: 4 19:33:33 -3832.265276* 0.0651 FIRE: 5 19:33:33 -3832.264522* 0.0857 FIRE: 6 19:33:33 -3832.264835* 0.0821 FIRE: 7 19:33:33 -3832.265408* 0.0750 FIRE: 8 19:33:34 -3832.266145* 0.0650 FIRE: 9 19:33:34 -3832.266928* 0.0525 FIRE: 10 19:33:34 -3832.267643* 0.0408 FIRE: 11 19:33:34 -3832.268199* 0.0288 FIRE: 12 19:33:34 -3832.268554* 0.0159 FIRE: 13 19:33:34 -3832.268723* 0.0175 FIRE: 14 19:33:35 -3832.268710* 0.0156 FIRE: 15 19:33:35 -3832.268721* 0.0153 FIRE: 16 19:33:35 -3832.268742* 0.0145 FIRE: 17 19:33:35 -3832.268771* 0.0134 FIRE: 18 19:33:35 -3832.268806* 0.0120 FIRE: 19 19:33:36 -3832.268844* 0.0105 FIRE: 20 19:33:36 -3832.268882* 0.0090 FIRE: 21 19:33:36 -3832.268917* 0.0078 FIRE: 22 19:33:36 -3832.268949* 0.0063 FIRE: 23 19:33:36 -3832.268974* 0.0046 FIRE: 24 19:33:37 -3832.268987* 0.0029 FIRE: 25 19:33:37 -3832.268986* 0.0040 FIRE: 26 19:33:37 -3832.268987* 0.0040 FIRE: 27 19:33:37 -3832.268988* 0.0039 FIRE: 28 19:33:37 -3832.268989* 0.0037 FIRE: 29 19:33:38 -3832.268990* 0.0035 FIRE: 30 19:33:38 -3832.268992* 0.0032 FIRE: 31 19:33:38 -3832.268994* 0.0029 FIRE: 32 19:33:38 -3832.268996* 0.0026 FIRE: 33 19:33:38 -3832.268998* 0.0023 FIRE: 34 19:33:39 -3832.269000* 0.0020 FIRE: 35 19:33:39 -3832.269003* 0.0016 FIRE: 36 19:33:39 -3832.269004* 0.0011 FIRE: 37 19:33:39 -3832.269006* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631342 Iterations: 358 Function evaluations: 659 Current VFE: 3.6313420724595744 Energy of Supercell: -3844.8010190475266 Unrelaxed Cell Volume: 6849.47369098989 Current Relaxed Cell Volume: 6847.294858408873 Current Relaxation Volume: 2.1788325810175593 Current Cell: [[ 1.89891856e+01 0.00000000e+00 0.00000000e+00] [-5.59747572e-07 1.89891856e+01 0.00000000e+00] [ 2.75417523e-07 9.33881973e-08 1.89891861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:35:45 -3832.269675* 0.0029 FIRE: 1 19:35:45 -3832.269676* 0.0025 FIRE: 2 19:35:45 -3832.269679* 0.0017 FIRE: 3 19:35:46 -3832.269681* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631335 Iterations: 149 Function evaluations: 326 Current VFE: 3.6313352005827255 Energy of Supercell: -3844.8010190475266 Unrelaxed Cell Volume: 6849.47369098989 Current Relaxed Cell Volume: 6847.288603323712 Current Relaxation Volume: 2.185087666178333 Current Cell: [[ 1.89891800e+01 0.00000000e+00 0.00000000e+00] [-5.57418898e-07 1.89891801e+01 0.00000000e+00] [ 2.81861307e-07 9.55274368e-08 1.89891798e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:36:48 -3832.269681* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631335 Iterations: 120 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:37:42 -3832.269681* 0.0009 FIRE: 1 19:37:42 -3832.269682* 0.0008 FIRE: 2 19:37:42 -3832.269683* 0.0007 FIRE: 3 19:37:42 -3832.269684* 0.0006 FIRE: 4 19:37:42 -3832.269685* 0.0004 FIRE: 5 19:37:43 -3832.269686* 0.0002 FIRE: 6 19:37:43 -3832.269687* 0.0001 FIRE: 7 19:37:43 -3832.269687* 0.0003 FIRE: 8 19:37:43 -3832.269687* 0.0003 FIRE: 9 19:37:43 -3832.269687* 0.0003 FIRE: 10 19:37:44 -3832.269687* 0.0002 FIRE: 11 19:37:44 -3832.269687* 0.0002 FIRE: 12 19:37:44 -3832.269687* 0.0002 FIRE: 13 19:37:44 -3832.269687* 0.0001 FIRE: 14 19:37:44 -3832.269687* 0.0001 FIRE: 15 19:37:45 -3832.269687* 0.0001 FIRE: 16 19:37:45 -3832.269687* 0.0001 FIRE: 17 19:37:45 -3832.269687* 0.0000 FIRE: 18 19:37:45 -3832.269687* 0.0001 FIRE: 19 19:37:45 -3832.269687* 0.0001 FIRE: 20 19:37:45 -3832.269687* 0.0001 Optimization terminated successfully. Current function value: 3.631330 Iterations: 205 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.6313298319910245 Vacancy Formation Energy (unrelaxed): 3.7119971882934806 Unrelaxed Cell Volume: 6849.47369098989 Relaxed Cell Volume: 6847.288603323712 Relaxation Volume: 2.185087666178333 Relaxed Cell Vector: [18.989175785888786, -5.690482134037358e-07, 18.989175666954488, 2.851665091031083e-07, 9.623802773728004e-08, 18.989175746179846] Unrelaxed Cell Vector: [18.99119970202446, 0.0, 18.99119970202446, 0.0, 0.0, 18.99119970202446] Relaxed Cell: [[ 1.89891758e+01 0.00000000e+00 0.00000000e+00] [-5.69048213e-07 1.89891757e+01 0.00000000e+00] [ 2.85166509e-07 9.62380277e-08 1.89891757e+01]] Unrelaxed Cell: [[18.9911997 0. 0. ] [ 0. 18.9911997 0. ] [ 0. 0. 18.9911997]] Supercell Size: 7 Unrelaxed Cell: [[22.15639965 0. 0. ] [ 0. 22.15639965 0. ] [ 0. 0. 22.15639965]] Unrelaxed Cell Vector: [22.15639965236187, 0.0, 22.15639965236187, 0.0, 0.0, 22.15639965236187] Unrelaxed Cell Energy: -6105.401618209012 Energy of Unrelaxed Cell With Vacancy: -6105.401618209012 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:39:12 -6092.789619* 0.3568 FIRE: 1 19:39:13 -6092.806149* 0.3107 FIRE: 2 19:39:13 -6092.831329* 0.2280 FIRE: 3 19:39:13 -6092.854036* 0.1242 FIRE: 4 19:39:13 -6092.865877* 0.0651 FIRE: 5 19:39:13 -6092.865135* 0.0858 FIRE: 6 19:39:14 -6092.865450* 0.0821 FIRE: 7 19:39:14 -6092.866026* 0.0751 FIRE: 8 19:39:14 -6092.866768* 0.0650 FIRE: 9 19:39:14 -6092.867558* 0.0526 FIRE: 10 19:39:14 -6092.868281* 0.0407 FIRE: 11 19:39:15 -6092.868847* 0.0288 FIRE: 12 19:39:15 -6092.869212* 0.0159 FIRE: 13 19:39:15 -6092.869395* 0.0176 FIRE: 14 19:39:15 -6092.869399* 0.0159 FIRE: 15 19:39:15 -6092.869410* 0.0155 FIRE: 16 19:39:16 -6092.869432* 0.0148 FIRE: 17 19:39:16 -6092.869463* 0.0137 FIRE: 18 19:39:16 -6092.869500* 0.0123 FIRE: 19 19:39:16 -6092.869540* 0.0106 FIRE: 20 19:39:16 -6092.869580* 0.0090 FIRE: 21 19:39:16 -6092.869617* 0.0079 FIRE: 22 19:39:17 -6092.869652* 0.0064 FIRE: 23 19:39:17 -6092.869680* 0.0047 FIRE: 24 19:39:17 -6092.869697* 0.0027 FIRE: 25 19:39:17 -6092.869702* 0.0043 FIRE: 26 19:39:17 -6092.869703* 0.0042 FIRE: 27 19:39:18 -6092.869704* 0.0041 FIRE: 28 19:39:18 -6092.869705* 0.0039 FIRE: 29 19:39:18 -6092.869707* 0.0037 FIRE: 30 19:39:18 -6092.869710* 0.0035 FIRE: 31 19:39:18 -6092.869712* 0.0031 FIRE: 32 19:39:19 -6092.869715* 0.0028 FIRE: 33 19:39:19 -6092.869718* 0.0025 FIRE: 34 19:39:19 -6092.869721* 0.0022 FIRE: 35 19:39:19 -6092.869725* 0.0018 FIRE: 36 19:39:19 -6092.869729* 0.0014 FIRE: 37 19:39:20 -6092.869732* 0.0012 FIRE: 38 19:39:20 -6092.869736* 0.0014 FIRE: 39 19:39:20 -6092.869739* 0.0019 FIRE: 40 19:39:20 -6092.869743* 0.0022 FIRE: 41 19:39:20 -6092.869747* 0.0022 FIRE: 42 19:39:21 -6092.869752* 0.0019 FIRE: 43 19:39:21 -6092.869756* 0.0012 FIRE: 44 19:39:21 -6092.869760* 0.0006 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631434 Iterations: 434 Function evaluations: 766 Current VFE: 3.6314337339972553 Energy of Supercell: -6105.401618209012 Unrelaxed Cell Volume: 10876.71053708115 Current Relaxed Cell Volume: 10874.529923890463 Current Relaxation Volume: 2.180613190686927 Current Cell: [[ 2.21549196e+01 0.00000000e+00 0.00000000e+00] [ 3.08477483e-07 2.21549181e+01 0.00000000e+00] [-5.31614298e-07 -4.29689739e-07 2.21549189e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:41:48 -6092.870182* 0.0018 FIRE: 1 19:41:48 -6092.870183* 0.0015 FIRE: 2 19:41:49 -6092.870183* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631432 Iterations: 147 Function evaluations: 326 Current VFE: 3.6314323947890443 Energy of Supercell: -6105.401618209012 Unrelaxed Cell Volume: 10876.71053708115 Current Relaxed Cell Volume: 10874.527668407416 Current Relaxation Volume: 2.1828686737335374 Current Cell: [[ 2.21549174e+01 0.00000000e+00 0.00000000e+00] [ 3.14452863e-07 2.21549174e+01 0.00000000e+00] [-5.32253141e-07 -4.44418555e-07 2.21549172e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:42:52 -6092.870183* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631432 Iterations: 123 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:43:49 -6092.870183* 0.0009 FIRE: 1 19:43:49 -6092.870184* 0.0008 FIRE: 2 19:43:49 -6092.870184* 0.0006 FIRE: 3 19:43:49 -6092.870184* 0.0003 FIRE: 4 19:43:49 -6092.870185* 0.0003 FIRE: 5 19:43:50 -6092.870185* 0.0002 FIRE: 6 19:43:50 -6092.870185* 0.0003 FIRE: 7 19:43:50 -6092.870185* 0.0002 FIRE: 8 19:43:50 -6092.870185* 0.0002 FIRE: 9 19:43:50 -6092.870185* 0.0002 FIRE: 10 19:43:51 -6092.870185* 0.0002 FIRE: 11 19:43:51 -6092.870185* 0.0002 FIRE: 12 19:43:51 -6092.870185* 0.0001 FIRE: 13 19:43:51 -6092.870185* 0.0001 FIRE: 14 19:43:51 -6092.870185* 0.0001 FIRE: 15 19:43:51 -6092.870185* 0.0001 FIRE: 16 19:43:52 -6092.870185* 0.0001 FIRE: 17 19:43:52 -6092.870185* 0.0000 FIRE: 18 19:43:52 -6092.870185* 0.0001 FIRE: 19 19:43:52 -6092.870185* 0.0001 FIRE: 20 19:43:52 -6092.870185* 0.0001 Optimization terminated successfully. Current function value: 3.631430 Iterations: 186 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.6314304439401894 Vacancy Formation Energy (unrelaxed): 3.711997188291207 Unrelaxed Cell Volume: 10876.71053708115 Relaxed Cell Volume: 10874.527668407416 Relaxation Volume: 2.1828686737335374 Relaxed Cell Vector: [22.154914747109984, 3.1388677341916527e-07, 22.154915005948382, -5.33559590476361e-07, -4.5482730546679956e-07, 22.154915108088275] Unrelaxed Cell Vector: [22.15639965236187, 0.0, 22.15639965236187, 0.0, 0.0, 22.15639965236187] Relaxed Cell: [[ 2.21549147e+01 0.00000000e+00 0.00000000e+00] [ 3.13886773e-07 2.21549150e+01 0.00000000e+00] [-5.33559590e-07 -4.54827305e-07 2.21549151e+01]] Unrelaxed Cell: [[22.15639965 0. 0. ] [ 0. 22.15639965 0. ] [ 0. 0. 22.15639965]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.7119971882957543, 3.7119971882934806, 3.711997188291207] Formation Energy By Size: [3.6311927842948535, 3.6313298319910245, 3.6314304439401894] Relaxation Volume By Size: [2.195132650895175, 2.185087666178333, 2.1828686737335374] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.71199719 3.71199719] Fitting Results: (array([3.71199719e+00, 6.74553128e-10]), 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: [3.63119278 3.63132983] Fitting Results: (array([ 3.63151808, -0.0406625 ]), 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: [2.19513265 2.18508767] Fitting Results: (array([2.17128961, 2.98038008]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.71199719 3.71199719] Fitting Results: (array([3.71199719e+00, 1.32628830e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.63132983 3.63143044] Fitting Results: (array([ 3.63160156, -0.058694 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.18508767 2.18286867] Fitting Results: (array([2.17909464, 1.2944938 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.71199719 3.71199719 3.71199719] Fitting Results: (array([3.71199719e+00, 8.63812546e-10]), array([3.53205189e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.63119278 3.63132983 3.63143044] Fitting Results: (array([ 3.63155551, -0.0458964 ]), array([2.70296444e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.19513265 2.18508767 2.18286867] Fitting Results: (array([2.17478859, 2.491028 ]), array([2.36283446e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.71199719 3.71199719 3.71199719] Fitting Results: (array([ 3.71199719e+00, 4.82230068e-09, -1.68750899e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.63119278 3.63132983 3.63143044] Fitting Results: (array([ 3.63168908, -0.15540191, 0.46682351]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.19513265 2.18508767 2.18286867] Fitting Results: (array([ 2.18727733, -7.74738063, 43.646478 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.71199719 3.71199719 3.71199719] Fitting Results: (array([ 3.71199719e+00, 2.92115109e-09, -3.95595373e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.63119278 3.63132983 3.63143044] Fitting Results: (array([ 3.63166507, -0.10280952, 1.094354 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.19513265 2.18508767 2.18286867] Fitting Results: (array([ 2.18503203, -2.83016334, 102.31853503]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.71199719 3.71199719 3.71199719] Fitting Results: (array([ 3.71199719e+00, 2.29367556e-09, -1.28195508e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.63119278 3.63132983 3.63143044] Fitting Results: (array([ 3.63164943, -0.08545137, 3.54633235]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.19513265 2.18508767 2.18286867] Fitting Results: (array([ 2.18357 , -1.20723284, 331.57052481]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[3.711997188290358, 3.7119971882873397], [3.711997188289006], [3.711997188284176], [3.7119971882850438], [3.711997188285611]] Formation Energy Fits By Size: [[3.631518084320931, 3.631601563475778], [3.6315555078233444], [3.6316890819445664], [3.6316650671540676], [3.631649429963648]] Relaxation Volume Fits By Size: [[2.171289610248606, 2.1790946393392394], [2.1747885858377076], [2.187277331127807], [2.185032026431052], [2.1835700000563465]] [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" 3.7119971882873397 "source-unit" "eV" "source-std-uncert-value" 1.9508488549061626e-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" [ "bcc" ] } "host-a" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519995033741 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.900002358905652 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16519995033741 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.631601563475778 "source-unit" "eV" "source-std-uncert-value" 8.754020899187551e-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" [ "bcc" ] } "host-a" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519995033741 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.900002358905652 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16519995033741 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.1790946393392394 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008910624628814338 } "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" [ "bcc" ] } "host-a" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519995033741 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519995033741 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]