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 EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 [3.1651999652385707] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82599983 0. 0. ] [ 0. 15.82599983 0. ] [ 0. 0. 15.82599983]] Unrelaxed Cell Vector: [15.825999826192854, 0.0, 15.825999826192854, 0.0, 0.0, 15.825999826192854] Unrelaxed Cell Energy: -2225.000589726405 Energy of Unrelaxed Cell With Vacancy: -2225.000589726405 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -2212.388590* 0.3568 FIRE: 1 18:33:04 -2212.405120* 0.3107 FIRE: 2 18:33:04 -2212.430299* 0.2280 FIRE: 3 18:33:04 -2212.453001* 0.1242 FIRE: 4 18:33:04 -2212.464808* 0.0651 FIRE: 5 18:33:04 -2212.463943* 0.0857 FIRE: 6 18:33:04 -2212.464251* 0.0820 FIRE: 7 18:33:04 -2212.464812* 0.0750 FIRE: 8 18:33:04 -2212.465535* 0.0650 FIRE: 9 18:33:04 -2212.466303* 0.0526 FIRE: 10 18:33:04 -2212.467001* 0.0411 FIRE: 11 18:33:04 -2212.467539* 0.0292 FIRE: 12 18:33:04 -2212.467874* 0.0163 FIRE: 13 18:33:04 -2212.468016* 0.0167 FIRE: 14 18:33:04 -2212.467969* 0.0161 FIRE: 15 18:33:04 -2212.467979* 0.0158 FIRE: 16 18:33:04 -2212.467999* 0.0151 FIRE: 17 18:33:04 -2212.468026* 0.0142 FIRE: 18 18:33:04 -2212.468058* 0.0129 FIRE: 19 18:33:04 -2212.468094* 0.0115 FIRE: 20 18:33:04 -2212.468129* 0.0097 FIRE: 21 18:33:04 -2212.468161* 0.0078 FIRE: 22 18:33:04 -2212.468190* 0.0059 FIRE: 23 18:33:04 -2212.468211* 0.0041 FIRE: 24 18:33:04 -2212.468220* 0.0024 FIRE: 25 18:33:04 -2212.468216* 0.0041 FIRE: 26 18:33:04 -2212.468216* 0.0041 FIRE: 27 18:33:04 -2212.468217* 0.0039 FIRE: 28 18:33:04 -2212.468218* 0.0038 FIRE: 29 18:33:04 -2212.468219* 0.0036 FIRE: 30 18:33:04 -2212.468220* 0.0033 FIRE: 31 18:33:04 -2212.468221* 0.0030 FIRE: 32 18:33:04 -2212.468223* 0.0026 FIRE: 33 18:33:04 -2212.468224* 0.0022 FIRE: 34 18:33:04 -2212.468226* 0.0017 FIRE: 35 18:33:04 -2212.468227* 0.0011 FIRE: 36 18:33:04 -2212.468228* 0.0005 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631201 Iterations: 504 Function evaluations: 863 Current VFE: 3.6312010575325075 Energy of Supercell: -2225.000589726405 Unrelaxed Cell Volume: 3963.8158493795972 Current Relaxed Cell Volume: 3961.6309163230794 Current Relaxation Volume: 2.1849330565178207 Current Cell: [[ 1.58230917e+01 0.00000000e+00 0.00000000e+00] [ 2.19158520e-07 1.58230915e+01 0.00000000e+00] [-2.34592296e-08 -3.80929914e-07 1.58230911e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:15 -2212.469386* 0.0042 FIRE: 1 18:33:15 -2212.469388* 0.0036 FIRE: 2 18:33:15 -2212.469391* 0.0023 FIRE: 3 18:33:15 -2212.469393* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631194 Iterations: 161 Function evaluations: 346 Current VFE: 3.631194310142291 Energy of Supercell: -2225.000589726405 Unrelaxed Cell Volume: 3963.8158493795972 Current Relaxed Cell Volume: 3961.620717023946 Current Relaxation Volume: 2.195132355651367 Current Cell: [[ 1.58230779e+01 0.00000000e+00 0.00000000e+00] [ 2.20164885e-07 1.58230779e+01 0.00000000e+00] [-2.38346941e-08 -3.80924141e-07 1.58230777e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:19 -2212.469393* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631194 Iterations: 116 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:24 -2212.469393* 0.0008 FIRE: 1 18:33:24 -2212.469393* 0.0008 FIRE: 2 18:33:24 -2212.469394* 0.0007 FIRE: 3 18:33:24 -2212.469394* 0.0006 FIRE: 4 18:33:24 -2212.469394* 0.0004 FIRE: 5 18:33:24 -2212.469394* 0.0003 FIRE: 6 18:33:24 -2212.469394* 0.0003 FIRE: 7 18:33:24 -2212.469394* 0.0003 FIRE: 8 18:33:24 -2212.469394* 0.0003 FIRE: 9 18:33:24 -2212.469395* 0.0003 FIRE: 10 18:33:24 -2212.469395* 0.0002 FIRE: 11 18:33:24 -2212.469395* 0.0002 FIRE: 12 18:33:24 -2212.469395* 0.0002 FIRE: 13 18:33:24 -2212.469395* 0.0001 FIRE: 14 18:33:24 -2212.469395* 0.0001 FIRE: 15 18:33:24 -2212.469395* 0.0000 FIRE: 16 18:33:24 -2212.469395* 0.0000 FIRE: 17 18:33:24 -2212.469395* 0.0000 FIRE: 18 18:33:24 -2212.469395* 0.0000 FIRE: 19 18:33:24 -2212.469395* 0.0000 FIRE: 20 18:33:24 -2212.469395* 0.0000 Optimization terminated successfully. Current function value: 3.631193 Iterations: 181 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.6311927842912155 Vacancy Formation Energy (unrelaxed): 3.7119972353793855 Unrelaxed Cell Volume: 3963.8158493795972 Relaxed Cell Volume: 3961.620717023946 Relaxation Volume: 2.195132355651367 Relaxed Cell Vector: [15.823073347241067, 2.2454563133059724e-07, 15.823073071842067, -2.4374397800651916e-08, -3.7742519319077664e-07, 15.823073405852337] Unrelaxed Cell Vector: [15.825999826192854, 0.0, 15.825999826192854, 0.0, 0.0, 15.825999826192854] Relaxed Cell: [[ 1.58230733e+01 0.00000000e+00 0.00000000e+00] [ 2.24545631e-07 1.58230731e+01 0.00000000e+00] [-2.43743978e-08 -3.77425193e-07 1.58230734e+01]] Unrelaxed Cell: [[15.82599983 0. 0. ] [ 0. 15.82599983 0. ] [ 0. 0. 15.82599983]] Supercell Size: 6 Unrelaxed Cell: [[18.99119979 0. 0. ] [ 0. 18.99119979 0. ] [ 0. 0. 18.99119979]] Unrelaxed Cell Vector: [18.991199791431423, 0.0, 18.991199791431423, 0.0, 0.0, 18.991199791431423] Unrelaxed Cell Energy: -3844.801019046839 Energy of Unrelaxed Cell With Vacancy: -3844.801019046839 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -3832.189019* 0.3568 FIRE: 1 18:33:32 -3832.205550* 0.3107 FIRE: 2 18:33:32 -3832.230730* 0.2280 FIRE: 3 18:33:32 -3832.253436* 0.1242 FIRE: 4 18:33:32 -3832.265276* 0.0651 FIRE: 5 18:33:32 -3832.264522* 0.0857 FIRE: 6 18:33:32 -3832.264835* 0.0821 FIRE: 7 18:33:32 -3832.265408* 0.0750 FIRE: 8 18:33:32 -3832.266145* 0.0650 FIRE: 9 18:33:32 -3832.266928* 0.0525 FIRE: 10 18:33:32 -3832.267643* 0.0408 FIRE: 11 18:33:32 -3832.268199* 0.0288 FIRE: 12 18:33:32 -3832.268554* 0.0159 FIRE: 13 18:33:32 -3832.268723* 0.0175 FIRE: 14 18:33:32 -3832.268710* 0.0156 FIRE: 15 18:33:32 -3832.268721* 0.0153 FIRE: 16 18:33:32 -3832.268742* 0.0145 FIRE: 17 18:33:32 -3832.268771* 0.0134 FIRE: 18 18:33:32 -3832.268806* 0.0120 FIRE: 19 18:33:32 -3832.268844* 0.0105 FIRE: 20 18:33:32 -3832.268882* 0.0090 FIRE: 21 18:33:32 -3832.268917* 0.0078 FIRE: 22 18:33:32 -3832.268949* 0.0063 FIRE: 23 18:33:32 -3832.268974* 0.0046 FIRE: 24 18:33:32 -3832.268987* 0.0029 FIRE: 25 18:33:32 -3832.268986* 0.0040 FIRE: 26 18:33:32 -3832.268987* 0.0040 FIRE: 27 18:33:32 -3832.268988* 0.0039 FIRE: 28 18:33:32 -3832.268989* 0.0037 FIRE: 29 18:33:32 -3832.268990* 0.0035 FIRE: 30 18:33:32 -3832.268992* 0.0032 FIRE: 31 18:33:32 -3832.268994* 0.0029 FIRE: 32 18:33:32 -3832.268996* 0.0026 FIRE: 33 18:33:32 -3832.268998* 0.0023 FIRE: 34 18:33:32 -3832.269000* 0.0020 FIRE: 35 18:33:32 -3832.269003* 0.0016 FIRE: 36 18:33:32 -3832.269004* 0.0011 FIRE: 37 18:33:32 -3832.269006* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631342 Iterations: 350 Function evaluations: 623 Current VFE: 3.631342072093048 Energy of Supercell: -3844.801019046839 Unrelaxed Cell Volume: 6849.4737877279495 Current Relaxed Cell Volume: 6847.29474492415 Current Relaxation Volume: 2.179042803799348 Current Cell: [[ 1.89891859e+01 0.00000000e+00 0.00000000e+00] [ 1.07641255e-06 1.89891855e+01 0.00000000e+00] [ 1.56210612e-06 -2.05317276e-08 1.89891857e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -3832.269675* 0.0029 FIRE: 1 18:33:49 -3832.269676* 0.0025 FIRE: 2 18:33:49 -3832.269679* 0.0017 FIRE: 3 18:33:49 -3832.269681* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631335 Iterations: 154 Function evaluations: 342 Current VFE: 3.631335199971545 Energy of Supercell: -3844.801019046839 Unrelaxed Cell Volume: 6849.4737877279495 Current Relaxed Cell Volume: 6847.288642214709 Current Relaxation Volume: 2.185145513240059 Current Cell: [[ 1.89891801e+01 0.00000000e+00 0.00000000e+00] [ 1.10048364e-06 1.89891804e+01 0.00000000e+00] [ 1.59565525e-06 -2.04590793e-08 1.89891796e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:57 -3832.269681* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631335 Iterations: 115 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:06 -3832.269681* 0.0009 FIRE: 1 18:34:06 -3832.269682* 0.0008 FIRE: 2 18:34:06 -3832.269683* 0.0007 FIRE: 3 18:34:06 -3832.269684* 0.0006 FIRE: 4 18:34:06 -3832.269685* 0.0004 FIRE: 5 18:34:06 -3832.269686* 0.0002 FIRE: 6 18:34:06 -3832.269687* 0.0001 FIRE: 7 18:34:06 -3832.269687* 0.0003 FIRE: 8 18:34:06 -3832.269687* 0.0003 FIRE: 9 18:34:06 -3832.269687* 0.0003 FIRE: 10 18:34:06 -3832.269687* 0.0002 FIRE: 11 18:34:06 -3832.269687* 0.0002 FIRE: 12 18:34:06 -3832.269687* 0.0002 FIRE: 13 18:34:06 -3832.269687* 0.0001 FIRE: 14 18:34:06 -3832.269687* 0.0001 FIRE: 15 18:34:06 -3832.269687* 0.0001 FIRE: 16 18:34:06 -3832.269687* 0.0001 FIRE: 17 18:34:06 -3832.269687* 0.0000 FIRE: 18 18:34:06 -3832.269687* 0.0001 FIRE: 19 18:34:06 -3832.269687* 0.0001 FIRE: 20 18:34:06 -3832.269687* 0.0001 Optimization terminated successfully. Current function value: 3.631330 Iterations: 189 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.631329831334824 Vacancy Formation Energy (unrelaxed): 3.7119972353834783 Unrelaxed Cell Volume: 6849.4737877279495 Relaxed Cell Volume: 6847.288642214709 Relaxation Volume: 2.185145513240059 Relaxed Cell Vector: [18.989175260798287, 1.1124916032847107e-06, 18.989175930693303, 1.5870953998438985e-06, -2.0917622667631966e-08, 18.989175871221647] Unrelaxed Cell Vector: [18.991199791431423, 0.0, 18.991199791431423, 0.0, 0.0, 18.991199791431423] Relaxed Cell: [[ 1.89891753e+01 0.00000000e+00 0.00000000e+00] [ 1.11249160e-06 1.89891759e+01 0.00000000e+00] [ 1.58709540e-06 -2.09176227e-08 1.89891759e+01]] Unrelaxed Cell: [[18.99119979 0. 0. ] [ 0. 18.99119979 0. ] [ 0. 0. 18.99119979]] Supercell Size: 7 Unrelaxed Cell: [[22.15639976 0. 0. ] [ 0. 22.15639976 0. ] [ 0. 0. 22.15639976]] Unrelaxed Cell Vector: [22.156399756669995, 0.0, 22.156399756669995, 0.0, 0.0, 22.156399756669995] Unrelaxed Cell Energy: -6105.401618209326 Energy of Unrelaxed Cell With Vacancy: -6105.401618209326 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:19 -6092.789619* 0.3568 FIRE: 1 18:34:19 -6092.806149* 0.3107 FIRE: 2 18:34:19 -6092.831329* 0.2280 FIRE: 3 18:34:19 -6092.854035* 0.1242 FIRE: 4 18:34:19 -6092.865877* 0.0651 FIRE: 5 18:34:19 -6092.865135* 0.0858 FIRE: 6 18:34:19 -6092.865450* 0.0821 FIRE: 7 18:34:19 -6092.866026* 0.0751 FIRE: 8 18:34:19 -6092.866768* 0.0650 FIRE: 9 18:34:19 -6092.867558* 0.0526 FIRE: 10 18:34:19 -6092.868281* 0.0407 FIRE: 11 18:34:19 -6092.868847* 0.0288 FIRE: 12 18:34:19 -6092.869212* 0.0159 FIRE: 13 18:34:19 -6092.869395* 0.0176 FIRE: 14 18:34:19 -6092.869399* 0.0159 FIRE: 15 18:34:19 -6092.869410* 0.0155 FIRE: 16 18:34:19 -6092.869432* 0.0148 FIRE: 17 18:34:19 -6092.869463* 0.0137 FIRE: 18 18:34:19 -6092.869499* 0.0123 FIRE: 19 18:34:19 -6092.869540* 0.0106 FIRE: 20 18:34:19 -6092.869580* 0.0090 FIRE: 21 18:34:19 -6092.869617* 0.0079 FIRE: 22 18:34:19 -6092.869652* 0.0064 FIRE: 23 18:34:19 -6092.869680* 0.0047 FIRE: 24 18:34:19 -6092.869697* 0.0027 FIRE: 25 18:34:19 -6092.869702* 0.0043 FIRE: 26 18:34:19 -6092.869703* 0.0042 FIRE: 27 18:34:19 -6092.869704* 0.0041 FIRE: 28 18:34:19 -6092.869705* 0.0039 FIRE: 29 18:34:19 -6092.869707* 0.0037 FIRE: 30 18:34:19 -6092.869710* 0.0035 FIRE: 31 18:34:19 -6092.869712* 0.0031 FIRE: 32 18:34:19 -6092.869715* 0.0028 FIRE: 33 18:34:19 -6092.869718* 0.0025 FIRE: 34 18:34:19 -6092.869721* 0.0022 FIRE: 35 18:34:19 -6092.869725* 0.0018 FIRE: 36 18:34:19 -6092.869729* 0.0014 FIRE: 37 18:34:19 -6092.869732* 0.0012 FIRE: 38 18:34:19 -6092.869735* 0.0014 FIRE: 39 18:34:19 -6092.869739* 0.0019 FIRE: 40 18:34:19 -6092.869743* 0.0022 FIRE: 41 18:34:19 -6092.869747* 0.0022 FIRE: 42 18:34:19 -6092.869752* 0.0019 FIRE: 43 18:34:19 -6092.869756* 0.0012 FIRE: 44 18:34:19 -6092.869760* 0.0006 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631434 Iterations: 402 Function evaluations: 706 Current VFE: 3.63143373445655 Energy of Supercell: -6105.401618209326 Unrelaxed Cell Volume: 10876.710690697626 Current Relaxed Cell Volume: 10874.530121372407 Current Relaxation Volume: 2.1805693252190395 Current Cell: [[ 2.21549194e+01 0.00000000e+00 0.00000000e+00] [ 4.97436403e-07 2.21549189e+01 0.00000000e+00] [ 6.81748683e-08 -5.01689666e-07 2.21549187e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:41 -6092.870182* 0.0018 FIRE: 1 18:34:41 -6092.870183* 0.0015 FIRE: 2 18:34:41 -6092.870183* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631432 Iterations: 143 Function evaluations: 323 Current VFE: 3.6314323952010454 Energy of Supercell: -6105.401618209326 Unrelaxed Cell Volume: 10876.710690697626 Current Relaxed Cell Volume: 10874.527890743322 Current Relaxation Volume: 2.182799954303846 Current Cell: [[ 2.21549176e+01 0.00000000e+00 0.00000000e+00] [ 5.13834578e-07 2.21549174e+01 0.00000000e+00] [ 7.02125754e-08 -4.94380457e-07 2.21549175e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:50 -6092.870183* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.631432 Iterations: 127 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:59 -6092.870183* 0.0009 FIRE: 1 18:34:59 -6092.870184* 0.0008 FIRE: 2 18:34:59 -6092.870184* 0.0006 FIRE: 3 18:34:59 -6092.870184* 0.0003 FIRE: 4 18:34:59 -6092.870185* 0.0003 FIRE: 5 18:34:59 -6092.870185* 0.0002 FIRE: 6 18:35:00 -6092.870185* 0.0003 FIRE: 7 18:35:00 -6092.870185* 0.0002 FIRE: 8 18:35:00 -6092.870185* 0.0002 FIRE: 9 18:35:00 -6092.870185* 0.0002 FIRE: 10 18:35:00 -6092.870185* 0.0002 FIRE: 11 18:35:00 -6092.870185* 0.0002 FIRE: 12 18:35:00 -6092.870185* 0.0001 FIRE: 13 18:35:00 -6092.870185* 0.0001 FIRE: 14 18:35:00 -6092.870185* 0.0001 FIRE: 15 18:35:00 -6092.870185* 0.0001 FIRE: 16 18:35:00 -6092.870185* 0.0001 FIRE: 17 18:35:00 -6092.870185* 0.0000 FIRE: 18 18:35:00 -6092.870185* 0.0001 FIRE: 19 18:35:00 -6092.870185* 0.0001 FIRE: 20 18:35:00 -6092.870185* 0.0001 Optimization terminated successfully. Current function value: 3.631430 Iterations: 193 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.6314304442621506 Vacancy Formation Energy (unrelaxed): 3.7119972353866615 Unrelaxed Cell Volume: 10876.710690697626 Relaxed Cell Volume: 10874.527890743322 Relaxation Volume: 2.182799954303846 Relaxed Cell Vector: [22.15491503308288, 5.258867953269947e-07, 22.154914779967132, 7.133297424721749e-08, -5.065351178914329e-07, 22.154915450371377] Unrelaxed Cell Vector: [22.156399756669995, 0.0, 22.156399756669995, 0.0, 0.0, 22.156399756669995] Relaxed Cell: [[ 2.21549150e+01 0.00000000e+00 0.00000000e+00] [ 5.25886795e-07 2.21549148e+01 0.00000000e+00] [ 7.13329742e-08 -5.06535118e-07 2.21549155e+01]] Unrelaxed Cell: [[22.15639976 0. 0. ] [ 0. 22.15639976 0. ] [ 0. 0. 22.15639976]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.7119972353793855, 3.7119972353834783, 3.7119972353866615] Formation Energy By Size: [3.6311927842912155, 3.631329831334824, 3.6314304442621506] Relaxation Volume By Size: [2.195132355651367, 2.185145513240059, 2.182799954303846] [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: [3.71199724 3.71199724] Fitting Results: (array([ 3.71199724e+00, -1.21419563e-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: [3.63119278 3.63132983] Fitting Results: (array([ 3.63151808, -0.04066231]), 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: [2.19513236 2.18514551] Fitting Results: (array([2.17142732, 2.96312907]), 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: [3.71199724 3.71199724] Fitting Results: (array([ 3.71199724e+00, -1.85680362e-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([ 3.63160157, -0.05869457]), 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: [2.18514551 2.18279995] Fitting Results: (array([2.17881066, 1.3683289 ]), 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: [3.71199724 3.71199724 3.71199724] Fitting Results: (array([ 3.71199724e+00, -1.40101969e-09]), array([3.43146065e-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, -0.04589643]), array([2.70319357e-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: [2.19513236 2.18514551 2.18279995] Fitting Results: (array([2.17473725, 2.500216 ]), array([2.1144104e-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: [3.71199724 3.71199724 3.71199724] Fitting Results: (array([ 3.71199724e+00, -5.30273271e-09, 1.66330567e-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([ 3.63168909, -0.15540658, 0.4668433 ]), 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: [2.19513236 2.18514551 2.18279995] Fitting Results: (array([ 2.18655125, -7.18502548, 41.28831881]), 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: [3.71199724 3.71199724 3.71199724] Fitting Results: (array([ 3.71199724e+00, -3.42885061e-09, 3.89921494e-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, -0.10281196, 1.09440039]), 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: [2.19513236 2.18514551 2.18279995] Fitting Results: (array([ 2.18442726, -2.53347869, 96.79040527]), 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: [3.71199724 3.71199724 3.71199724] Fitting Results: (array([ 3.71199724e+00, -2.81037468e-09, 1.26356847e-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, -0.08545307, 3.54648266]), 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: [2.19513236 2.18514551 2.18279995] Fitting Results: (array([ 2.18304422, -0.99823289, 313.65622527]), 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: [[3.7119972353891004, 3.7119972353920754], [3.711997235390435], [3.7119972353951933], [3.711997235394337], [3.711997235393782]] Formation Energy Fits By Size: [[3.631518082768353, 3.631601565461383], [3.6315555078569255], [3.6316890876395598], [3.631665071831216], [3.6316494339780307]] Relaxation Volume Fits By Size: [[2.171427323114636, 2.1788106572154846], [2.1747372538637806], [2.1865512494179864], [2.1844272554466837], [2.183044220346705]] [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" 3.7119972353920754 "source-unit" "eV" "source-std-uncert-value" 1.9509388948815645e-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" 3.1651999652385707 "source-unit" "angstrom" } "host-b" { "source-value" 3.1651999652385707 "source-unit" "angstrom" } "host-c" { "source-value" 3.1651999652385707 "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" 8.900002358905649 "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" 3.1651999652385707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1651999652385707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1651999652385707 "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" 3.631601565461383 "source-unit" "eV" "source-std-uncert-value" 8.754391946557513e-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" 3.1651999652385707 "source-unit" "angstrom" } "host-b" { "source-value" 3.1651999652385707 "source-unit" "angstrom" } "host-c" { "source-value" 3.1651999652385707 "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" 8.900002358905649 "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" 3.1651999652385707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1651999652385707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1651999652385707 "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" 2.1788106572154846 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00851679055560546 } "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" 3.1651999652385707 "source-unit" "angstrom" } "host-b" { "source-value" 3.1651999652385707 "source-unit" "angstrom" } "host-c" { "source-value" 3.1651999652385707 "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" ] } } ]