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_ChenFangLiu_2019_WTa__MO_645806019892_000 [3.165199816226959] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82599908 0. 0. ] [ 0. 15.82599908 0. ] [ 0. 0. 15.82599908]] Unrelaxed Cell Vector: [15.825999081134794, 0.0, 15.825999081134794, 0.0, 0.0, 15.825999081134794] Unrelaxed Cell Energy: -2224.9998156381657 Energy of Unrelaxed Cell With Vacancy: -2224.9998156381657 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:05 -2212.542246* 0.4980 FIRE: 1 18:33:05 -2212.569739* 0.4338 FIRE: 2 18:33:05 -2212.611644* 0.3140 FIRE: 3 18:33:05 -2212.649081* 0.1568 FIRE: 4 18:33:05 -2212.667401* 0.0684 FIRE: 5 18:33:05 -2212.663820* 0.1374 FIRE: 6 18:33:05 -2212.664386* 0.1318 FIRE: 7 18:33:05 -2212.665423* 0.1207 FIRE: 8 18:33:05 -2212.666762* 0.1049 FIRE: 9 18:33:05 -2212.668191* 0.0852 FIRE: 10 18:33:05 -2212.669503* 0.0628 FIRE: 11 18:33:05 -2212.670531* 0.0405 FIRE: 12 18:33:05 -2212.671188* 0.0252 FIRE: 13 18:33:05 -2212.671489* 0.0223 FIRE: 14 18:33:05 -2212.671421* 0.0252 FIRE: 15 18:33:05 -2212.671438* 0.0247 FIRE: 16 18:33:05 -2212.671471* 0.0236 FIRE: 17 18:33:05 -2212.671516* 0.0220 FIRE: 18 18:33:05 -2212.671570* 0.0199 FIRE: 19 18:33:05 -2212.671628* 0.0175 FIRE: 20 18:33:05 -2212.671686* 0.0146 FIRE: 21 18:33:05 -2212.671738* 0.0115 FIRE: 22 18:33:05 -2212.671784* 0.0078 FIRE: 23 18:33:05 -2212.671817* 0.0052 FIRE: 24 18:33:05 -2212.671830* 0.0033 FIRE: 25 18:33:05 -2212.671830* 0.0033 FIRE: 26 18:33:05 -2212.671831* 0.0032 FIRE: 27 18:33:05 -2212.671831* 0.0032 FIRE: 28 18:33:05 -2212.671832* 0.0031 FIRE: 29 18:33:05 -2212.671833* 0.0030 FIRE: 30 18:33:05 -2212.671834* 0.0029 FIRE: 31 18:33:05 -2212.671835* 0.0027 FIRE: 32 18:33:05 -2212.671837* 0.0025 FIRE: 33 18:33:05 -2212.671838* 0.0023 FIRE: 34 18:33:05 -2212.671840* 0.0021 FIRE: 35 18:33:05 -2212.671841* 0.0017 FIRE: 36 18:33:05 -2212.671842* 0.0014 FIRE: 37 18:33:05 -2212.671843* 0.0010 FIRE: 38 18:33:05 -2212.671844* 0.0014 FIRE: 39 18:33:05 -2212.671843* 0.0017 FIRE: 40 18:33:05 -2212.671844* 0.0017 FIRE: 41 18:33:05 -2212.671844* 0.0016 FIRE: 42 18:33:05 -2212.671844* 0.0016 FIRE: 43 18:33:05 -2212.671844* 0.0015 FIRE: 44 18:33:05 -2212.671844* 0.0014 FIRE: 45 18:33:05 -2212.671844* 0.0013 FIRE: 46 18:33:05 -2212.671844* 0.0011 FIRE: 47 18:33:05 -2212.671844* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.427080 Iterations: 494 Function evaluations: 843 Current VFE: 3.427080390568335 Energy of Supercell: -2224.9998156381657 Unrelaxed Cell Volume: 3963.815289552828 Current Relaxed Cell Volume: 3961.8954739672895 Current Relaxation Volume: 1.9198155855383447 Current Cell: [[ 1.58234440e+01 0.00000000e+00 0.00000000e+00] [ 1.90083377e-07 1.58234433e+01 0.00000000e+00] [ 6.28082341e-07 -1.19036253e-06 1.58234436e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:08 -2212.672736* 0.0028 FIRE: 1 18:33:08 -2212.672737* 0.0023 FIRE: 2 18:33:08 -2212.672738* 0.0015 FIRE: 3 18:33:08 -2212.672739* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.427077 Iterations: 138 Function evaluations: 323 Current VFE: 3.427077061764521 Energy of Supercell: -2224.9998156381657 Unrelaxed Cell Volume: 3963.815289552828 Current Relaxed Cell Volume: 3961.889776651212 Current Relaxation Volume: 1.9255129016160026 Current Cell: [[ 1.58234358e+01 0.00000000e+00 0.00000000e+00] [ 1.94360800e-07 1.58234364e+01 0.00000000e+00] [ 6.45690784e-07 -1.20893991e-06 1.58234359e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:09 -2212.672739* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.427077 Iterations: 109 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:10 -2212.672739* 0.0005 FIRE: 1 18:33:10 -2212.672739* 0.0005 FIRE: 2 18:33:10 -2212.672740* 0.0004 FIRE: 3 18:33:10 -2212.672740* 0.0003 FIRE: 4 18:33:10 -2212.672740* 0.0002 FIRE: 5 18:33:10 -2212.672740* 0.0001 FIRE: 6 18:33:10 -2212.672740* 0.0002 FIRE: 7 18:33:10 -2212.672740* 0.0002 FIRE: 8 18:33:10 -2212.672740* 0.0002 FIRE: 9 18:33:10 -2212.672740* 0.0001 FIRE: 10 18:33:10 -2212.672740* 0.0001 FIRE: 11 18:33:10 -2212.672740* 0.0001 FIRE: 12 18:33:10 -2212.672740* 0.0001 FIRE: 13 18:33:10 -2212.672740* 0.0001 FIRE: 14 18:33:10 -2212.672740* 0.0000 FIRE: 15 18:33:10 -2212.672740* 0.0000 FIRE: 16 18:33:10 -2212.672740* 0.0000 FIRE: 17 18:33:10 -2212.672740* 0.0000 FIRE: 18 18:33:10 -2212.672740* 0.0000 FIRE: 19 18:33:10 -2212.672740* 0.0000 FIRE: 20 18:33:10 -2212.672740* 0.0000 Optimization terminated successfully. Current function value: 3.427076 Iterations: 188 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.427076429437875 Vacancy Formation Energy (unrelaxed): 3.5575700114668507 Unrelaxed Cell Volume: 3963.815289552828 Relaxed Cell Volume: 3961.889776651212 Relaxation Volume: 1.9255129016160026 Relaxed Cell Vector: [15.823433120814993, 2.0054263388588247e-07, 15.823433317112762, 6.239227097952868e-07, -1.240881831845031e-06, 15.823433549360061] Unrelaxed Cell Vector: [15.825999081134794, 0.0, 15.825999081134794, 0.0, 0.0, 15.825999081134794] Relaxed Cell: [[ 1.58234331e+01 0.00000000e+00 0.00000000e+00] [ 2.00542634e-07 1.58234333e+01 0.00000000e+00] [ 6.23922710e-07 -1.24088183e-06 1.58234335e+01]] Unrelaxed Cell: [[15.82599908 0. 0. ] [ 0. 15.82599908 0. ] [ 0. 0. 15.82599908]] Supercell Size: 6 Unrelaxed Cell: [[18.9911989 0. 0. ] [ 0. 18.9911989 0. ] [ 0. 0. 18.9911989]] Unrelaxed Cell Vector: [18.991198897361752, 0.0, 18.991198897361752, 0.0, 0.0, 18.991198897361752] Unrelaxed Cell Energy: -3844.7996814230632 Energy of Unrelaxed Cell With Vacancy: -3844.7996814230632 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:12 -3832.342112* 0.4980 FIRE: 1 18:33:12 -3832.369605* 0.4338 FIRE: 2 18:33:12 -3832.411510* 0.3140 FIRE: 3 18:33:12 -3832.448953* 0.1568 FIRE: 4 18:33:12 -3832.467330* 0.0684 FIRE: 5 18:33:12 -3832.463951* 0.1374 FIRE: 6 18:33:12 -3832.464526* 0.1316 FIRE: 7 18:33:12 -3832.465580* 0.1205 FIRE: 8 18:33:12 -3832.466939* 0.1046 FIRE: 9 18:33:12 -3832.468387* 0.0847 FIRE: 10 18:33:12 -3832.469713* 0.0622 FIRE: 11 18:33:12 -3832.470750* 0.0401 FIRE: 12 18:33:12 -3832.471415* 0.0248 FIRE: 13 18:33:12 -3832.471731* 0.0233 FIRE: 14 18:33:12 -3832.471694* 0.0257 FIRE: 15 18:33:12 -3832.471713* 0.0251 FIRE: 16 18:33:12 -3832.471748* 0.0240 FIRE: 17 18:33:12 -3832.471798* 0.0223 FIRE: 18 18:33:12 -3832.471857* 0.0202 FIRE: 19 18:33:12 -3832.471920* 0.0176 FIRE: 20 18:33:12 -3832.471983* 0.0146 FIRE: 21 18:33:12 -3832.472040* 0.0113 FIRE: 22 18:33:12 -3832.472090* 0.0075 FIRE: 23 18:33:12 -3832.472127* 0.0055 FIRE: 24 18:33:12 -3832.472141* 0.0036 FIRE: 25 18:33:12 -3832.472141* 0.0036 FIRE: 26 18:33:12 -3832.472142* 0.0036 FIRE: 27 18:33:12 -3832.472143* 0.0035 FIRE: 28 18:33:12 -3832.472144* 0.0034 FIRE: 29 18:33:12 -3832.472145* 0.0033 FIRE: 30 18:33:12 -3832.472146* 0.0032 FIRE: 31 18:33:12 -3832.472148* 0.0031 FIRE: 32 18:33:12 -3832.472150* 0.0029 FIRE: 33 18:33:12 -3832.472152* 0.0027 FIRE: 34 18:33:12 -3832.472154* 0.0024 FIRE: 35 18:33:12 -3832.472156* 0.0021 FIRE: 36 18:33:12 -3832.472159* 0.0017 FIRE: 37 18:33:12 -3832.472160* 0.0013 FIRE: 38 18:33:12 -3832.472162* 0.0010 FIRE: 39 18:33:12 -3832.472163* 0.0013 FIRE: 40 18:33:12 -3832.472164* 0.0016 FIRE: 41 18:33:12 -3832.472165* 0.0016 FIRE: 42 18:33:12 -3832.472166* 0.0013 FIRE: 43 18:33:12 -3832.472167* 0.0011 FIRE: 44 18:33:12 -3832.472167* 0.0012 FIRE: 45 18:33:12 -3832.472167* 0.0011 FIRE: 46 18:33:12 -3832.472167* 0.0011 FIRE: 47 18:33:12 -3832.472167* 0.0010 FIRE: 48 18:33:12 -3832.472167* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.427000 Iterations: 360 Function evaluations: 657 Current VFE: 3.4270003578026262 Energy of Supercell: -3844.7996814230632 Unrelaxed Cell Volume: 6849.47282034728 Current Relaxed Cell Volume: 6847.559564164979 Current Relaxation Volume: 1.9132561823007563 Current Cell: [[1.89894317e+01 0.00000000e+00 0.00000000e+00] [1.98989145e-05 1.89894310e+01 0.00000000e+00] [1.69547692e-05 2.49677517e-05 1.89894287e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:17 -3832.472682* 0.0024 FIRE: 1 18:33:17 -3832.472682* 0.0020 FIRE: 2 18:33:17 -3832.472683* 0.0012 FIRE: 3 18:33:17 -3832.472684* 0.0003 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.426998 Iterations: 191 Function evaluations: 400 Current VFE: 3.4269982414421065 Energy of Supercell: -3844.7996814230632 Unrelaxed Cell Volume: 6849.47282034728 Current Relaxed Cell Volume: 6847.555841419078 Current Relaxation Volume: 1.916978928201388 Current Cell: [[1.89894274e+01 0.00000000e+00 0.00000000e+00] [1.20147944e-05 1.89894276e+01 0.00000000e+00] [2.52755791e-05 6.66954310e-06 1.89894261e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:21 -3832.472684* 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.426998 Iterations: 218 Function evaluations: 434 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:23 -3832.472684* 0.0003 FIRE: 1 18:33:23 -3832.472684* 0.0003 FIRE: 2 18:33:23 -3832.472684* 0.0003 FIRE: 3 18:33:24 -3832.472684* 0.0002 FIRE: 4 18:33:24 -3832.472684* 0.0001 FIRE: 5 18:33:24 -3832.472684* 0.0001 FIRE: 6 18:33:24 -3832.472684* 0.0001 FIRE: 7 18:33:24 -3832.472684* 0.0001 FIRE: 8 18:33:24 -3832.472684* 0.0001 FIRE: 9 18:33:24 -3832.472684* 0.0001 FIRE: 10 18:33:24 -3832.472684* 0.0001 FIRE: 11 18:33:24 -3832.472684* 0.0001 FIRE: 12 18:33:24 -3832.472684* 0.0001 FIRE: 13 18:33:24 -3832.472684* 0.0000 FIRE: 14 18:33:24 -3832.472684* 0.0000 FIRE: 15 18:33:24 -3832.472684* 0.0000 FIRE: 16 18:33:24 -3832.472684* 0.0000 FIRE: 17 18:33:24 -3832.472684* 0.0000 FIRE: 18 18:33:24 -3832.472684* 0.0000 FIRE: 19 18:33:24 -3832.472684* 0.0000 FIRE: 20 18:33:24 -3832.472684* 0.0000 Optimization terminated successfully. Current function value: 3.426998 Iterations: 240 Function evaluations: 518 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.4269980062540526 Vacancy Formation Energy (unrelaxed): 3.55757001146776 Unrelaxed Cell Volume: 6849.47282034728 Relaxed Cell Volume: 6847.555841419078 Relaxation Volume: 1.916978928201388 Relaxed Cell Vector: [18.98942651782505, 4.505159053696517e-07, 18.989426379331128, 3.3529869886073092e-06, 9.404434740328985e-06, 18.989426031063225] Unrelaxed Cell Vector: [18.991198897361752, 0.0, 18.991198897361752, 0.0, 0.0, 18.991198897361752] Relaxed Cell: [[1.89894265e+01 0.00000000e+00 0.00000000e+00] [4.50515905e-07 1.89894264e+01 0.00000000e+00] [3.35298699e-06 9.40443474e-06 1.89894260e+01]] Unrelaxed Cell: [[18.9911989 0. 0. ] [ 0. 18.9911989 0. ] [ 0. 0. 18.9911989]] Supercell Size: 7 Unrelaxed Cell: [[22.15639871 0. 0. ] [ 0. 22.15639871 0. ] [ 0. 0. 22.15639871]] Unrelaxed Cell Vector: [22.15639871358871, 0.0, 22.15639871358871, 0.0, 0.0, 22.15639871358871] Unrelaxed Cell Energy: -6105.3994941100045 Energy of Unrelaxed Cell With Vacancy: -6105.3994941100045 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:28 -6092.941925* 0.4980 FIRE: 1 18:33:28 -6092.969418* 0.4338 FIRE: 2 18:33:28 -6093.011323* 0.3140 FIRE: 3 18:33:28 -6093.048766* 0.1568 FIRE: 4 18:33:28 -6093.067145* 0.0684 FIRE: 5 18:33:28 -6093.063784* 0.1374 FIRE: 6 18:33:28 -6093.064362* 0.1317 FIRE: 7 18:33:28 -6093.065421* 0.1205 FIRE: 8 18:33:28 -6093.066786* 0.1046 FIRE: 9 18:33:28 -6093.068243* 0.0847 FIRE: 10 18:33:28 -6093.069578* 0.0622 FIRE: 11 18:33:28 -6093.070625* 0.0401 FIRE: 12 18:33:28 -6093.071299* 0.0247 FIRE: 13 18:33:28 -6093.071624* 0.0235 FIRE: 14 18:33:28 -6093.071599* 0.0258 FIRE: 15 18:33:28 -6093.071618* 0.0252 FIRE: 16 18:33:28 -6093.071655* 0.0240 FIRE: 17 18:33:28 -6093.071706* 0.0224 FIRE: 18 18:33:28 -6093.071767* 0.0202 FIRE: 19 18:33:28 -6093.071833* 0.0176 FIRE: 20 18:33:28 -6093.071898* 0.0146 FIRE: 21 18:33:28 -6093.071958* 0.0113 FIRE: 22 18:33:28 -6093.072011* 0.0074 FIRE: 23 18:33:28 -6093.072052* 0.0056 FIRE: 24 18:33:28 -6093.072071* 0.0038 FIRE: 25 18:33:28 -6093.072068* 0.0058 FIRE: 26 18:33:28 -6093.072069* 0.0057 FIRE: 27 18:33:28 -6093.072070* 0.0055 FIRE: 28 18:33:28 -6093.072072* 0.0053 FIRE: 29 18:33:28 -6093.072075* 0.0050 FIRE: 30 18:33:28 -6093.072079* 0.0046 FIRE: 31 18:33:28 -6093.072083* 0.0041 FIRE: 32 18:33:28 -6093.072086* 0.0036 FIRE: 33 18:33:28 -6093.072091* 0.0030 FIRE: 34 18:33:28 -6093.072095* 0.0023 FIRE: 35 18:33:28 -6093.072100* 0.0018 FIRE: 36 18:33:28 -6093.072104* 0.0014 FIRE: 37 18:33:28 -6093.072107* 0.0011 FIRE: 38 18:33:28 -6093.072109* 0.0016 FIRE: 39 18:33:28 -6093.072111* 0.0024 FIRE: 40 18:33:28 -6093.072112* 0.0029 FIRE: 41 18:33:28 -6093.072115* 0.0031 FIRE: 42 18:33:28 -6093.072119* 0.0028 FIRE: 43 18:33:28 -6093.072123* 0.0021 FIRE: 44 18:33:28 -6093.072127* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.427044 Iterations: 410 Function evaluations: 721 Current VFE: 3.4270444242292797 Energy of Supercell: -6105.3994941100045 Unrelaxed Cell Volume: 10876.70915453297 Current Relaxed Cell Volume: 10874.79852627002 Current Relaxation Volume: 1.9106282629491034 Current Cell: [[ 2.21551015e+01 0.00000000e+00 0.00000000e+00] [-6.13819908e-07 2.21551014e+01 0.00000000e+00] [-6.62986700e-07 -8.41271120e-07 2.21551010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -6093.072450* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.427044 Iterations: 117 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:37 -6093.072450* 0.0009 FIRE: 1 18:33:37 -6093.072451* 0.0007 FIRE: 2 18:33:37 -6093.072452* 0.0006 FIRE: 3 18:33:37 -6093.072452* 0.0004 FIRE: 4 18:33:37 -6093.072452* 0.0005 FIRE: 5 18:33:37 -6093.072452* 0.0005 FIRE: 6 18:33:37 -6093.072452* 0.0004 FIRE: 7 18:33:37 -6093.072452* 0.0004 FIRE: 8 18:33:37 -6093.072452* 0.0003 FIRE: 9 18:33:37 -6093.072453* 0.0002 FIRE: 10 18:33:37 -6093.072453* 0.0001 FIRE: 11 18:33:37 -6093.072453* 0.0001 FIRE: 12 18:33:37 -6093.072453* 0.0002 FIRE: 13 18:33:37 -6093.072453* 0.0002 FIRE: 14 18:33:37 -6093.072453* 0.0002 FIRE: 15 18:33:37 -6093.072453* 0.0002 FIRE: 16 18:33:37 -6093.072453* 0.0001 FIRE: 17 18:33:37 -6093.072453* 0.0001 FIRE: 18 18:33:37 -6093.072453* 0.0001 FIRE: 19 18:33:37 -6093.072453* 0.0001 FIRE: 20 18:33:37 -6093.072453* 0.0000 Optimization terminated successfully. Current function value: 3.427042 Iterations: 178 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.427041936362002 Vacancy Formation Energy (unrelaxed): 3.5575700114495703 Unrelaxed Cell Volume: 10876.70915453297 Relaxed Cell Volume: 10874.79852627002 Relaxation Volume: 1.9106282629491034 Relaxed Cell Vector: [22.155098786373504, -6.290984098041581e-07, 22.155098700616577, -6.78411378971948e-07, -8.613356073634449e-07, 22.155098905613677] Unrelaxed Cell Vector: [22.15639871358871, 0.0, 22.15639871358871, 0.0, 0.0, 22.15639871358871] Relaxed Cell: [[ 2.21550988e+01 0.00000000e+00 0.00000000e+00] [-6.29098410e-07 2.21550987e+01 0.00000000e+00] [-6.78411379e-07 -8.61335607e-07 2.21550989e+01]] Unrelaxed Cell: [[22.15639871 0. 0. ] [ 0. 22.15639871 0. ] [ 0. 0. 22.15639871]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.5575700114668507, 3.55757001146776, 3.5575700114495703] Formation Energy By Size: [3.427076429437875, 3.4269980062540526, 3.427041936362002] Relaxation Volume By Size: [1.9255129016160026, 1.916978928201388, 1.9106282629491034] [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: [3.55757001 3.55757001] Fitting Results: (array([ 3.55757001e+00, -2.70007598e-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: [3.42707643 3.42699801] Fitting Results: (array([3.42689028, 0.02326842]), 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: [1.9255129 1.91697893] Fitting Results: (array([1.90525644, 2.53205805]), 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: [3.55757001 3.55757001] Fitting Results: (array([3.55757001e+00, 1.06110392e-08]), 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: [3.42699801 3.42704194] Fitting Results: (array([ 3.42711665, -0.02562751]), 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: [1.91697893 1.91062826] Fitting Results: (array([1.89982713, 3.70478809]), 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: [3.55757001 3.55757001 3.55757001] Fitting Results: (array([3.55757001e+00, 2.88847995e-09]), array([9.8435246e-23]), 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: [3.42707643 3.42699801 3.42704194] Fitting Results: (array([3.42699176, 0.00907569]), array([1.98756858e-09]), 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: [1.9255129 1.91697893 1.91062826] Fitting Results: (array([1.90282249, 2.87245935]), array([1.14333328e-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: [3.55757001 3.55757001 3.55757001] Fitting Results: (array([ 3.55757001e+00, 6.89716892e-08, -2.81713638e-07]), 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: [3.42707643 3.42699801 3.42704194] Fitting Results: (array([ 3.42735398, -0.28786989, 1.26588315]), 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: [1.9255129 1.91697893 1.91062826] Fitting Results: (array([ 1.89413512, 9.99446366, -30.36120318]), 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: [3.55757001 3.55757001 3.55757001] Fitting Results: (array([ 3.55757001e+00, 3.72337980e-08, -6.60408996e-07]), 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: [3.42707643 3.42699801 3.42704194] Fitting Results: (array([ 3.42728885, -0.14525535, 2.96755466]), 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: [1.9255129 1.91697893 1.91062826] Fitting Results: (array([ 1.89569699, 6.57396698, -71.17444461]), 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: [3.55757001 3.55757001 3.55757001] Fitting Results: (array([ 3.55757001e+00, 2.67586881e-08, -2.14010255e-06]), 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: [3.42707643 3.42699801 3.42704194] Fitting Results: (array([ 3.42724645, -0.09818534, 9.61657294]), 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: [1.9255129 1.91697893 1.91062826] Fitting Results: (array([ 1.896714 , 5.44503001, -230.64587412]), 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: [[3.55757001146901, 3.5575700114186337], [3.557570011446427], [3.5575700113658177], [3.55757001138031], [3.5575700113897484]] Formation Energy Fits By Size: [[3.42689028210045, 3.4271166521361542], [3.426991763237784], [3.4273539755606777], [3.4272888547650386], [3.4272464514685512]] Relaxation Volume Fits By Size: [[1.9052564372472474, 1.8998271314963986], [1.9028224926626223], [1.8941351174027667], [1.8956969880327081], [1.8967139974649496]] [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" 3.5575700114186337 "source-unit" "eV" "source-std-uncert-value" 2.487867278083663e-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" 3.165199816226959 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199816226959 "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" 8.899999262552724 "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" 3.165199816226959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165199816226959 "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" 3.4271166521361542 "source-unit" "eV" "source-std-uncert-value" 0.0002373364643520202 } "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" 3.165199816226959 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199816226959 "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" 8.899999262552724 "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" 3.165199816226959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165199816226959 "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" 1.8998271314963986 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006772156908614482 } "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" 3.165199816226959 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199816226959 "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" ] } } ]