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: Al fcc Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 [4.025435209274292] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.10174084 0. 0. ] [ 0. 16.10174084 0. ] [ 0. 0. 16.10174084]] Unrelaxed Cell Vector: [16.101740837097168, 0.0, 16.101740837097168, 0.0, 0.0, 16.101740837097168] Unrelaxed Cell Energy: -865.537366841568 Energy of Unrelaxed Cell With Vacancy: -865.537366841568 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:22 -861.370584* 0.1994 FIRE: 1 16:50:22 -861.375461* 0.1886 FIRE: 2 16:50:22 -861.384140* 0.1675 FIRE: 3 16:50:22 -861.394719* 0.1372 FIRE: 4 16:50:22 -861.404939* 0.0996 FIRE: 5 16:50:23 -861.412755* 0.0572 FIRE: 6 16:50:23 -861.416927* 0.0334 FIRE: 7 16:50:23 -861.417557* 0.0325 FIRE: 8 16:50:23 -861.417659* 0.0321 FIRE: 9 16:50:23 -861.417856* 0.0312 FIRE: 10 16:50:24 -861.418136* 0.0299 FIRE: 11 16:50:24 -861.418482* 0.0283 FIRE: 12 16:50:24 -861.418874* 0.0263 FIRE: 13 16:50:24 -861.419288* 0.0239 FIRE: 14 16:50:24 -861.419700* 0.0212 FIRE: 15 16:50:24 -861.420126* 0.0180 FIRE: 16 16:50:24 -861.420531* 0.0142 FIRE: 17 16:50:24 -861.420872* 0.0098 FIRE: 18 16:50:24 -861.421111* 0.0088 FIRE: 19 16:50:24 -861.421239* 0.0136 FIRE: 20 16:50:24 -861.421290* 0.0169 FIRE: 21 16:50:24 -861.421302* 0.0167 FIRE: 22 16:50:24 -861.421325* 0.0163 FIRE: 23 16:50:24 -861.421357* 0.0156 FIRE: 24 16:50:24 -861.421398* 0.0148 FIRE: 25 16:50:24 -861.421445* 0.0138 FIRE: 26 16:50:24 -861.421496* 0.0126 FIRE: 27 16:50:24 -861.421548* 0.0113 FIRE: 28 16:50:24 -861.421604* 0.0096 FIRE: 29 16:50:24 -861.421661* 0.0077 FIRE: 30 16:50:24 -861.421714* 0.0054 FIRE: 31 16:50:24 -861.421758* 0.0029 FIRE: 32 16:50:24 -861.421789* 0.0034 FIRE: 33 16:50:24 -861.421809* 0.0040 FIRE: 34 16:50:24 -861.421822* 0.0044 FIRE: 35 16:50:24 -861.421838* 0.0056 FIRE: 36 16:50:24 -861.421863* 0.0062 FIRE: 37 16:50:24 -861.421895* 0.0057 FIRE: 38 16:50:24 -861.421924* 0.0041 FIRE: 39 16:50:24 -861.421929* 0.0016 FIRE: 40 16:50:25 -861.421930* 0.0015 FIRE: 41 16:50:25 -861.421931* 0.0015 FIRE: 42 16:50:25 -861.421933* 0.0014 FIRE: 43 16:50:25 -861.421935* 0.0013 FIRE: 44 16:50:25 -861.421937* 0.0012 FIRE: 45 16:50:25 -861.421939* 0.0010 FIRE: 46 16:50:25 -861.421941* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.733772 Iterations: 225 Function evaluations: 458 Current VFE: 0.7337721290476793 Energy of Supercell: -865.537366841568 Unrelaxed Cell Volume: 4174.634873530957 Current Relaxed Cell Volume: 4171.107344450506 Current Relaxation Volume: 3.527529080450222 Current Cell: [[1.60972038e+01 0.00000000e+00 0.00000000e+00] [1.08058277e-05 1.60972033e+01 0.00000000e+00] [1.90841192e-05 1.13346448e-04 1.60972058e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:56 -861.422589* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.733772 Iterations: 240 Function evaluations: 475 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:36 -861.422589* 0.0007 FIRE: 1 16:51:37 -861.422590* 0.0007 FIRE: 2 16:51:37 -861.422590* 0.0007 FIRE: 3 16:51:37 -861.422591* 0.0006 FIRE: 4 16:51:37 -861.422592* 0.0006 FIRE: 5 16:51:37 -861.422593* 0.0005 FIRE: 6 16:51:37 -861.422594* 0.0004 FIRE: 7 16:51:37 -861.422595* 0.0003 FIRE: 8 16:51:37 -861.422596* 0.0002 FIRE: 9 16:51:37 -861.422597* 0.0002 FIRE: 10 16:51:37 -861.422598* 0.0001 FIRE: 11 16:51:38 -861.422598* 0.0001 FIRE: 12 16:51:38 -861.422598* 0.0001 FIRE: 13 16:51:38 -861.422598* 0.0001 FIRE: 14 16:51:38 -861.422598* 0.0001 FIRE: 15 16:51:38 -861.422598* 0.0001 FIRE: 16 16:51:38 -861.422598* 0.0001 FIRE: 17 16:51:38 -861.422598* 0.0001 FIRE: 18 16:51:38 -861.422598* 0.0001 FIRE: 19 16:51:38 -861.422598* 0.0001 FIRE: 20 16:51:38 -861.422598* 0.0000 Optimization terminated successfully. Current function value: 0.733763 Iterations: 311 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7337634446070069 Vacancy Formation Energy (unrelaxed): 0.7857771904189121 Unrelaxed Cell Volume: 4174.634873530957 Relaxed Cell Volume: 4171.107344450506 Relaxation Volume: 3.527529080450222 Relaxed Cell Vector: [16.097198614891504, 1.0949949919072077e-05, 16.09719816290757, -3.2486627469250947e-06, 1.230519796497929e-06, 16.097197676101754] Unrelaxed Cell Vector: [16.101740837097168, 0.0, 16.101740837097168, 0.0, 0.0, 16.101740837097168] Relaxed Cell: [[ 1.60971986e+01 0.00000000e+00 0.00000000e+00] [ 1.09499499e-05 1.60971982e+01 0.00000000e+00] [-3.24866275e-06 1.23051980e-06 1.60971977e+01]] Unrelaxed Cell: [[16.10174084 0. 0. ] [ 0. 16.10174084 0. ] [ 0. 0. 16.10174084]] Supercell Size: 5 Unrelaxed Cell: [[20.12717605 0. 0. ] [ 0. 20.12717605 0. ] [ 0. 0. 20.12717605]] Unrelaxed Cell Vector: [20.12717604637146, 0.0, 20.12717604637146, 0.0, 0.0, 20.12717604637146] Unrelaxed Cell Energy: -1690.5026696136256 Energy of Unrelaxed Cell With Vacancy: -1690.5026696136256 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:27 -1686.335887* 0.1994 FIRE: 1 16:52:27 -1686.340764* 0.1886 FIRE: 2 16:52:27 -1686.349444* 0.1675 FIRE: 3 16:52:27 -1686.360023* 0.1372 FIRE: 4 16:52:27 -1686.370245* 0.0996 FIRE: 5 16:52:28 -1686.378063* 0.0572 FIRE: 6 16:52:28 -1686.382237* 0.0334 FIRE: 7 16:52:28 -1686.382864* 0.0325 FIRE: 8 16:52:28 -1686.382965* 0.0320 FIRE: 9 16:52:28 -1686.383161* 0.0312 FIRE: 10 16:52:28 -1686.383440* 0.0299 FIRE: 11 16:52:28 -1686.383784* 0.0282 FIRE: 12 16:52:28 -1686.384173* 0.0262 FIRE: 13 16:52:28 -1686.384584* 0.0238 FIRE: 14 16:52:28 -1686.384993* 0.0212 FIRE: 15 16:52:28 -1686.385416* 0.0179 FIRE: 16 16:52:28 -1686.385818* 0.0141 FIRE: 17 16:52:28 -1686.386157* 0.0098 FIRE: 18 16:52:29 -1686.386397* 0.0087 FIRE: 19 16:52:29 -1686.386532* 0.0135 FIRE: 20 16:52:29 -1686.386598* 0.0169 FIRE: 21 16:52:29 -1686.386610* 0.0167 FIRE: 22 16:52:29 -1686.386634* 0.0163 FIRE: 23 16:52:29 -1686.386669* 0.0156 FIRE: 24 16:52:29 -1686.386712* 0.0148 FIRE: 25 16:52:29 -1686.386762* 0.0138 FIRE: 26 16:52:29 -1686.386816* 0.0126 FIRE: 27 16:52:29 -1686.386872* 0.0113 FIRE: 28 16:52:29 -1686.386933* 0.0096 FIRE: 29 16:52:29 -1686.386996* 0.0077 FIRE: 30 16:52:29 -1686.387056* 0.0055 FIRE: 31 16:52:30 -1686.387109* 0.0030 FIRE: 32 16:52:30 -1686.387151* 0.0036 FIRE: 33 16:52:30 -1686.387183* 0.0043 FIRE: 34 16:52:30 -1686.387211* 0.0047 FIRE: 35 16:52:30 -1686.387245* 0.0054 FIRE: 36 16:52:30 -1686.387290* 0.0059 FIRE: 37 16:52:30 -1686.387345* 0.0054 FIRE: 38 16:52:30 -1686.387398* 0.0037 FIRE: 39 16:52:30 -1686.387426* 0.0011 FIRE: 40 16:52:30 -1686.387414* 0.0027 FIRE: 41 16:52:31 -1686.387416* 0.0027 FIRE: 42 16:52:31 -1686.387420* 0.0025 FIRE: 43 16:52:31 -1686.387425* 0.0022 FIRE: 44 16:52:31 -1686.387431* 0.0019 FIRE: 45 16:52:31 -1686.387436* 0.0015 FIRE: 46 16:52:31 -1686.387440* 0.0010 FIRE: 47 16:52:31 -1686.387443* 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.733891 Iterations: 315 Function evaluations: 598 Current VFE: 0.7338909273828449 Energy of Supercell: -1690.5026696136256 Unrelaxed Cell Volume: 8153.58373736517 Current Relaxed Cell Volume: 8150.00874831331 Current Relaxation Volume: 3.5749890518600296 Current Cell: [[2.01242356e+01 0.00000000e+00 0.00000000e+00] [4.89310749e-05 2.01242325e+01 0.00000000e+00] [3.82496511e-05 5.13559704e-05 2.01242338e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:11 -1686.387773* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.733891 Iterations: 204 Function evaluations: 423 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:44 -1686.387773* 0.0007 FIRE: 1 16:53:44 -1686.387774* 0.0007 FIRE: 2 16:53:44 -1686.387775* 0.0006 FIRE: 3 16:53:44 -1686.387776* 0.0006 FIRE: 4 16:53:44 -1686.387777* 0.0005 FIRE: 5 16:53:44 -1686.387778* 0.0005 FIRE: 6 16:53:44 -1686.387780* 0.0004 FIRE: 7 16:53:44 -1686.387781* 0.0003 FIRE: 8 16:53:44 -1686.387782* 0.0002 FIRE: 9 16:53:44 -1686.387783* 0.0002 FIRE: 10 16:53:44 -1686.387783* 0.0001 FIRE: 11 16:53:44 -1686.387783* 0.0001 FIRE: 12 16:53:44 -1686.387783* 0.0001 FIRE: 13 16:53:44 -1686.387783* 0.0001 FIRE: 14 16:53:44 -1686.387783* 0.0001 FIRE: 15 16:53:44 -1686.387783* 0.0001 FIRE: 16 16:53:44 -1686.387783* 0.0001 FIRE: 17 16:53:44 -1686.387783* 0.0001 FIRE: 18 16:53:44 -1686.387783* 0.0001 FIRE: 19 16:53:44 -1686.387783* 0.0001 FIRE: 20 16:53:44 -1686.387783* 0.0000 Optimization terminated successfully. Current function value: 0.733881 Iterations: 267 Function evaluations: 565 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.733881424568608 Vacancy Formation Energy (unrelaxed): 0.7857771904207311 Unrelaxed Cell Volume: 8153.58373736517 Relaxed Cell Volume: 8150.00874831331 Relaxation Volume: 3.5749890518600296 Relaxed Cell Vector: [20.124236591918724, -6.220244976447968e-06, 20.124234775194726, 4.928403879168744e-06, 1.5876184917865367e-06, 20.12423413996155] Unrelaxed Cell Vector: [20.12717604637146, 0.0, 20.12717604637146, 0.0, 0.0, 20.12717604637146] Relaxed Cell: [[ 2.01242366e+01 0.00000000e+00 0.00000000e+00] [-6.22024498e-06 2.01242348e+01 0.00000000e+00] [ 4.92840388e-06 1.58761849e-06 2.01242341e+01]] Unrelaxed Cell: [[20.12717605 0. 0. ] [ 0. 20.12717605 0. ] [ 0. 0. 20.12717605]] Supercell Size: 6 Unrelaxed Cell: [[24.15261126 0. 0. ] [ 0. 24.15261126 0. ] [ 0. 0. 24.15261126]] Unrelaxed Cell Vector: [24.152611255645752, 0.0, 24.152611255645752, 0.0, 0.0, 24.152611255645752] Unrelaxed Cell Energy: -2921.188613088775 Energy of Unrelaxed Cell With Vacancy: -2921.188613088775 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:10 -2917.021831* 0.1994 FIRE: 1 16:54:10 -2917.026707* 0.1886 FIRE: 2 16:54:10 -2917.035387* 0.1675 FIRE: 3 16:54:10 -2917.045967* 0.1372 FIRE: 4 16:54:10 -2917.056189* 0.0996 FIRE: 5 16:54:10 -2917.064006* 0.0572 FIRE: 6 16:54:10 -2917.068181* 0.0334 FIRE: 7 16:54:10 -2917.068808* 0.0325 FIRE: 8 16:54:10 -2917.068909* 0.0320 FIRE: 9 16:54:10 -2917.069105* 0.0312 FIRE: 10 16:54:10 -2917.069384* 0.0299 FIRE: 11 16:54:10 -2917.069728* 0.0282 FIRE: 12 16:54:10 -2917.070117* 0.0262 FIRE: 13 16:54:10 -2917.070528* 0.0238 FIRE: 14 16:54:10 -2917.070937* 0.0212 FIRE: 15 16:54:10 -2917.071360* 0.0179 FIRE: 16 16:54:10 -2917.071762* 0.0141 FIRE: 17 16:54:10 -2917.072101* 0.0098 FIRE: 18 16:54:10 -2917.072339* 0.0087 FIRE: 19 16:54:10 -2917.072472* 0.0135 FIRE: 20 16:54:10 -2917.072536* 0.0169 FIRE: 21 16:54:10 -2917.072548* 0.0167 FIRE: 22 16:54:10 -2917.072572* 0.0163 FIRE: 23 16:54:10 -2917.072606* 0.0156 FIRE: 24 16:54:10 -2917.072650* 0.0148 FIRE: 25 16:54:10 -2917.072699* 0.0138 FIRE: 26 16:54:10 -2917.072754* 0.0126 FIRE: 27 16:54:10 -2917.072810* 0.0113 FIRE: 28 16:54:10 -2917.072871* 0.0096 FIRE: 29 16:54:10 -2917.072934* 0.0077 FIRE: 30 16:54:10 -2917.072995* 0.0055 FIRE: 31 16:54:10 -2917.073049* 0.0030 FIRE: 32 16:54:11 -2917.073092* 0.0036 FIRE: 33 16:54:11 -2917.073127* 0.0043 FIRE: 34 16:54:11 -2917.073159* 0.0047 FIRE: 35 16:54:11 -2917.073197* 0.0054 FIRE: 36 16:54:11 -2917.073249* 0.0059 FIRE: 37 16:54:11 -2917.073312* 0.0054 FIRE: 38 16:54:11 -2917.073374* 0.0037 FIRE: 39 16:54:11 -2917.073412* 0.0012 FIRE: 40 16:54:11 -2917.073413* 0.0026 FIRE: 41 16:54:11 -2917.073416* 0.0025 FIRE: 42 16:54:11 -2917.073420* 0.0023 FIRE: 43 16:54:11 -2917.073425* 0.0021 FIRE: 44 16:54:11 -2917.073431* 0.0017 FIRE: 45 16:54:11 -2917.073437* 0.0013 FIRE: 46 16:54:11 -2917.073442* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.733974 Iterations: 259 Function evaluations: 506 Current VFE: 0.7339744925643572 Energy of Supercell: -2921.188613088775 Unrelaxed Cell Volume: 14089.392698167001 Current Relaxed Cell Volume: 14085.78059535018 Current Relaxation Volume: 3.612102816821789 Current Cell: [[2.41505477e+01 0.00000000e+00 0.00000000e+00] [2.65939051e-05 2.41505459e+01 0.00000000e+00] [2.97130250e-05 3.49083494e-05 2.41505476e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:35 -2917.073633* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.733974 Iterations: 217 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:54:58 -2917.073633* 0.0009 FIRE: 1 16:54:58 -2917.073634* 0.0009 FIRE: 2 16:54:58 -2917.073636* 0.0008 FIRE: 3 16:54:58 -2917.073638* 0.0007 FIRE: 4 16:54:58 -2917.073640* 0.0006 FIRE: 5 16:54:58 -2917.073643* 0.0004 FIRE: 6 16:54:58 -2917.073646* 0.0004 FIRE: 7 16:54:58 -2917.073649* 0.0004 FIRE: 8 16:54:59 -2917.073652* 0.0004 FIRE: 9 16:54:59 -2917.073655* 0.0003 FIRE: 10 16:54:59 -2917.073658* 0.0002 FIRE: 11 16:54:59 -2917.073659* 0.0002 FIRE: 12 16:54:59 -2917.073660* 0.0003 FIRE: 13 16:54:59 -2917.073660* 0.0005 FIRE: 14 16:54:59 -2917.073661* 0.0004 FIRE: 15 16:54:59 -2917.073661* 0.0004 FIRE: 16 16:54:59 -2917.073661* 0.0004 FIRE: 17 16:54:59 -2917.073661* 0.0003 FIRE: 18 16:54:59 -2917.073661* 0.0002 FIRE: 19 16:54:59 -2917.073662* 0.0002 FIRE: 20 16:54:59 -2917.073662* 0.0002 Optimization terminated successfully. Current function value: 0.733946 Iterations: 249 Function evaluations: 532 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7339459437343976 Vacancy Formation Energy (unrelaxed): 0.7857771904159563 Unrelaxed Cell Volume: 14089.392698167001 Relaxed Cell Volume: 14085.78059535018 Relaxation Volume: 3.612102816821789 Relaxed Cell Vector: [24.15055091354833, 3.679067729515809e-05, 24.150550403488275, 2.311642897364893e-05, 1.1636624390445465e-05, 24.150549171851516] Unrelaxed Cell Vector: [24.152611255645752, 0.0, 24.152611255645752, 0.0, 0.0, 24.152611255645752] Relaxed Cell: [[2.41505509e+01 0.00000000e+00 0.00000000e+00] [3.67906773e-05 2.41505504e+01 0.00000000e+00] [2.31164290e-05 1.16366244e-05 2.41505492e+01]] Unrelaxed Cell: [[24.15261126 0. 0. ] [ 0. 24.15261126 0. ] [ 0. 0. 24.15261126]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7857771904189121, 0.7857771904207311, 0.7857771904159563] Formation Energy By Size: [0.7337634446070069, 0.733881424568608, 0.7339459437343976] Relaxation Volume By Size: [3.527529080450222, 3.5749890518600296, 3.612102816821789] [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: [0.78577719 0.78577719] Fitting Results: (array([ 7.85777190e-01, -2.38571691e-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: [0.73376344 0.73388142] Fitting Results: (array([ 0.73400521, -0.01547278]), 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: [3.52752908 3.57498905] Fitting Results: (array([ 3.62478312, -6.22425855]), 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: [0.78577719 0.78577719] Fitting Results: (array([7.85777190e-01, 1.41670133e-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: [0.73388142 0.73394594] Fitting Results: (array([ 0.73403457, -0.01914305]), 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: [3.57498905 3.61210282] Fitting Results: (array([ 3.66308326, -11.01177642]), 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: [0.78577719 0.78577719 0.78577719] Fitting Results: (array([7.85777190e-01, 1.82356038e-10]), array([9.5043608e-24]), 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: [0.73376344 0.73388142 0.73394594] Fitting Results: (array([ 0.73401812, -0.01640612]), array([4.67269606e-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: [3.52752908 3.57498905 3.61210282] Fitting Results: (array([ 3.64162794, -7.44171446]), array([7.95047271e-05]), 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: [0.78577719 0.78577719 0.78577719] Fitting Results: (array([ 7.85777190e-01, 8.59582576e-09, -2.92086112e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.73376344 0.73388142 0.73394594] Fitting Results: (array([ 0.73405829, -0.03506122, 0.06476393]), 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: [3.52752908 3.57498905 3.61210282] Fitting Results: (array([ 3.69402775, -31.77552678, 84.47844781]), 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: [0.78577719 0.78577719 0.78577719] Fitting Results: (array([ 7.85777190e-01, 4.62303088e-09, -5.64604261e-08]), 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: [0.73376344 0.73388142 0.73394594] Fitting Results: (array([ 0.73405138, -0.02625238, 0.12518908]), 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: [3.52752908 3.57498905 3.61210282] Fitting Results: (array([ 3.68501575, -20.28523224, 163.2973623 ]), 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: [0.78577719 0.78577719 0.78577719] Fitting Results: (array([ 7.85777190e-01, 3.31803695e-09, -1.50544720e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.73376344 0.73388142 0.73394594] Fitting Results: (array([ 0.73404693, -0.02335883, 0.33380116]), 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: [3.52752908 3.57498905 3.61210282] Fitting Results: (array([ 3.67920964, -16.51087063, 435.4121517 ]), 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: [[0.7857771904226392, 0.7857771904093975], [0.7857771904168154], [0.7857771903986985], [0.7857771904018144], [0.7857771904038214]] Formation Energy Fits By Size: [[0.7340052068234022, 0.7340345689621306], [0.7340181206154388], [0.734058292014613], [0.7340513831247819], [0.7340469319679106]] Relaxation Volume Fits By Size: [[3.6247831202244156, 3.6630832631978327], [3.64162794498], [3.6940277495737046], [3.6850157538615083], [3.679209639186638]] [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" 0.7857771904093975 "source-unit" "eV" "source-std-uncert-value" 2.8548829959620166e-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" 4.025435209274292 "source-unit" "angstrom" } "host-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "host-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3810053392251644 "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" 4.025435209274292 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } } { "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" 0.7340345689621306 "source-unit" "eV" "source-std-uncert-value" 3.711898316424785e-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" 4.025435209274292 "source-unit" "angstrom" } "host-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "host-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3810053392251644 "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" 4.025435209274292 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.6630832631978327 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0314127787003 } "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" 4.025435209274292 "source-unit" "angstrom" } "host-b" { "source-value" 4.025435209274292 "source-unit" "angstrom" } "host-c" { "source-value" 4.025435209274292 "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" [ "Al" ] } } ]