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 EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 [4.03203821182251] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12815285 0. 0. ] [ 0. 16.12815285 0. ] [ 0. 0. 16.12815285]] Unrelaxed Cell Vector: [16.12815284729004, 0.0, 16.12815284729004, 0.0, 0.0, 16.12815284729004] Unrelaxed Cell Energy: -860.1513006895348 Energy of Unrelaxed Cell With Vacancy: -860.1513006895348 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -856.021800* 0.2358 FIRE: 1 16:36:44 -856.029717* 0.2234 FIRE: 2 16:36:44 -856.043822* 0.1991 FIRE: 3 16:36:44 -856.061066* 0.1640 FIRE: 4 16:36:44 -856.077831* 0.1200 FIRE: 5 16:36:44 -856.090831* 0.0696 FIRE: 6 16:36:44 -856.098044* 0.0445 FIRE: 7 16:36:44 -856.099602* 0.0419 FIRE: 8 16:36:44 -856.099790* 0.0413 FIRE: 9 16:36:44 -856.100154* 0.0402 FIRE: 10 16:36:44 -856.100671* 0.0386 FIRE: 11 16:36:44 -856.101307* 0.0365 FIRE: 12 16:36:44 -856.102021* 0.0339 FIRE: 13 16:36:44 -856.102771* 0.0309 FIRE: 14 16:36:44 -856.103512* 0.0276 FIRE: 15 16:36:44 -856.104272* 0.0235 FIRE: 16 16:36:44 -856.104987* 0.0186 FIRE: 17 16:36:44 -856.105583* 0.0131 FIRE: 18 16:36:44 -856.106001* 0.0122 FIRE: 19 16:36:44 -856.106239* 0.0178 FIRE: 20 16:36:44 -856.106364* 0.0215 FIRE: 21 16:36:45 -856.106478* 0.0225 FIRE: 22 16:36:45 -856.106652* 0.0204 FIRE: 23 16:36:45 -856.106874* 0.0147 FIRE: 24 16:36:45 -856.107017* 0.0100 FIRE: 25 16:36:45 -856.107037* 0.0098 FIRE: 26 16:36:45 -856.107076* 0.0094 FIRE: 27 16:36:45 -856.107130* 0.0089 FIRE: 28 16:36:45 -856.107195* 0.0082 FIRE: 29 16:36:45 -856.107265* 0.0073 FIRE: 30 16:36:45 -856.107334* 0.0064 FIRE: 31 16:36:45 -856.107398* 0.0053 FIRE: 32 16:36:45 -856.107456* 0.0040 FIRE: 33 16:36:45 -856.107502* 0.0027 FIRE: 34 16:36:45 -856.107529* 0.0038 FIRE: 35 16:36:45 -856.107538* 0.0044 FIRE: 36 16:36:45 -856.107538* 0.0043 FIRE: 37 16:36:45 -856.107540* 0.0042 FIRE: 38 16:36:45 -856.107543* 0.0040 FIRE: 39 16:36:45 -856.107546* 0.0038 FIRE: 40 16:36:45 -856.107550* 0.0035 FIRE: 41 16:36:45 -856.107553* 0.0031 FIRE: 42 16:36:45 -856.107557* 0.0027 FIRE: 43 16:36:45 -856.107561* 0.0023 FIRE: 44 16:36:45 -856.107564* 0.0017 FIRE: 45 16:36:45 -856.107567* 0.0010 FIRE: 46 16:36:45 -856.107569* 0.0005 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681326 Iterations: 299 Function evaluations: 559 Current VFE: 0.6813262598774372 Energy of Supercell: -860.1513006895348 Unrelaxed Cell Volume: 4195.211802701368 Current Relaxed Cell Volume: 4188.852614700919 Current Relaxation Volume: 6.359188000448739 Current Cell: [[ 1.61199996e+01 0.00000000e+00 0.00000000e+00] [ 9.76040639e-05 1.61199994e+01 0.00000000e+00] [-3.82138186e-05 3.02434767e-05 1.61199998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:51 -856.110008* 0.0010 FIRE: 1 16:36:51 -856.110009* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681326 Iterations: 219 Function evaluations: 449 Current VFE: 0.6813260275939683 Energy of Supercell: -860.1513006895348 Unrelaxed Cell Volume: 4195.211802701368 Current Relaxed Cell Volume: 4188.852189895384 Current Relaxation Volume: 6.359612805983488 Current Cell: [[ 1.61199992e+01 0.00000000e+00 0.00000000e+00] [-3.65393135e-07 1.61199989e+01 0.00000000e+00] [-8.71607189e-07 -5.60814068e-07 1.61199991e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:54 -856.110009* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681326 Iterations: 113 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:57 -856.110009* 0.0010 FIRE: 1 16:36:57 -856.110009* 0.0009 FIRE: 2 16:36:57 -856.110009* 0.0008 FIRE: 3 16:36:57 -856.110010* 0.0007 FIRE: 4 16:36:57 -856.110010* 0.0006 FIRE: 5 16:36:57 -856.110011* 0.0004 FIRE: 6 16:36:57 -856.110011* 0.0002 FIRE: 7 16:36:57 -856.110012* 0.0002 FIRE: 8 16:36:57 -856.110012* 0.0002 FIRE: 9 16:36:57 -856.110012* 0.0002 FIRE: 10 16:36:57 -856.110012* 0.0003 FIRE: 11 16:36:57 -856.110012* 0.0003 FIRE: 12 16:36:57 -856.110012* 0.0002 FIRE: 13 16:36:57 -856.110012* 0.0002 FIRE: 14 16:36:57 -856.110012* 0.0002 FIRE: 15 16:36:57 -856.110012* 0.0002 FIRE: 16 16:36:57 -856.110012* 0.0002 FIRE: 17 16:36:57 -856.110012* 0.0001 FIRE: 18 16:36:57 -856.110012* 0.0001 FIRE: 19 16:36:57 -856.110012* 0.0000 FIRE: 20 16:36:57 -856.110012* 0.0000 Optimization terminated successfully. Current function value: 0.681322 Iterations: 192 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6813224112777334 Vacancy Formation Energy (unrelaxed): 0.769535013776931 Unrelaxed Cell Volume: 4195.211802701368 Relaxed Cell Volume: 4188.852189895384 Relaxation Volume: 6.359612805983488 Relaxed Cell Vector: [16.119995935726543, -3.6874320758855094e-07, 16.11999592671846, -8.946796759424495e-07, -5.752233680719278e-07, 16.11999468204708] Unrelaxed Cell Vector: [16.12815284729004, 0.0, 16.12815284729004, 0.0, 0.0, 16.12815284729004] Relaxed Cell: [[ 1.61199959e+01 0.00000000e+00 0.00000000e+00] [-3.68743208e-07 1.61199959e+01 0.00000000e+00] [-8.94679676e-07 -5.75223368e-07 1.61199947e+01]] Unrelaxed Cell: [[16.12815285 0. 0. ] [ 0. 16.12815285 0. ] [ 0. 0. 16.12815285]] Supercell Size: 5 Unrelaxed Cell: [[20.16019106 0. 0. ] [ 0. 20.16019106 0. ] [ 0. 0. 20.16019106]] Unrelaxed Cell Vector: [20.16019105911255, 0.0, 20.16019105911255, 0.0, 0.0, 20.16019105911255] Unrelaxed Cell Energy: -1679.9830091591584 Energy of Unrelaxed Cell With Vacancy: -1679.9830091591584 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:00 -1675.853508* 0.2358 FIRE: 1 16:37:00 -1675.861426* 0.2234 FIRE: 2 16:37:00 -1675.875532* 0.1991 FIRE: 3 16:37:00 -1675.892781* 0.1640 FIRE: 4 16:37:00 -1675.909557* 0.1200 FIRE: 5 16:37:00 -1675.922579* 0.0696 FIRE: 6 16:37:00 -1675.929835* 0.0446 FIRE: 7 16:37:00 -1675.931464* 0.0421 FIRE: 8 16:37:00 -1675.931655* 0.0415 FIRE: 9 16:37:00 -1675.932025* 0.0404 FIRE: 10 16:37:00 -1675.932550* 0.0388 FIRE: 11 16:37:00 -1675.933198* 0.0367 FIRE: 12 16:37:00 -1675.933927* 0.0341 FIRE: 13 16:37:00 -1675.934695* 0.0311 FIRE: 14 16:37:00 -1675.935457* 0.0278 FIRE: 15 16:37:00 -1675.936244* 0.0237 FIRE: 16 16:37:00 -1675.936996* 0.0190 FIRE: 17 16:37:00 -1675.937640* 0.0135 FIRE: 18 16:37:00 -1675.938122* 0.0123 FIRE: 19 16:37:00 -1675.938441* 0.0179 FIRE: 20 16:37:00 -1675.938662* 0.0217 FIRE: 21 16:37:00 -1675.938888* 0.0228 FIRE: 22 16:37:00 -1675.939188* 0.0207 FIRE: 23 16:37:00 -1675.939541* 0.0150 FIRE: 24 16:37:00 -1675.939805* 0.0090 FIRE: 25 16:37:00 -1675.939791* 0.0060 FIRE: 26 16:37:00 -1675.939812* 0.0060 FIRE: 27 16:37:00 -1675.939852* 0.0059 FIRE: 28 16:37:00 -1675.939907* 0.0058 FIRE: 29 16:37:00 -1675.939972* 0.0056 FIRE: 30 16:37:00 -1675.940042* 0.0054 FIRE: 31 16:37:00 -1675.940112* 0.0051 FIRE: 32 16:37:00 -1675.940177* 0.0047 FIRE: 33 16:37:00 -1675.940240* 0.0042 FIRE: 34 16:37:00 -1675.940295* 0.0034 FIRE: 35 16:37:00 -1675.940339* 0.0024 FIRE: 36 16:37:00 -1675.940369* 0.0021 FIRE: 37 16:37:00 -1675.940381* 0.0013 FIRE: 38 16:37:00 -1675.940381* 0.0013 FIRE: 39 16:37:00 -1675.940383* 0.0012 FIRE: 40 16:37:00 -1675.940385* 0.0012 FIRE: 41 16:37:00 -1675.940388* 0.0011 FIRE: 42 16:37:00 -1675.940391* 0.0010 FIRE: 43 16:37:00 -1675.940394* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681410 Iterations: 260 Function evaluations: 522 Current VFE: 0.6814099034281753 Energy of Supercell: -1679.9830091591584 Unrelaxed Cell Volume: 8193.7730521511 Current Relaxed Cell Volume: 8187.421549474277 Current Relaxation Volume: 6.351502676823657 Current Cell: [[ 2.01549808e+01 0.00000000e+00 0.00000000e+00] [-1.60744205e-05 2.01549808e+01 0.00000000e+00] [ 1.97230665e-05 3.18383406e-05 2.01549802e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:06 -1675.941633* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681410 Iterations: 254 Function evaluations: 486 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:11 -1675.941633* 0.0009 FIRE: 1 16:37:11 -1675.941634* 0.0009 FIRE: 2 16:37:11 -1675.941636* 0.0008 FIRE: 3 16:37:11 -1675.941638* 0.0007 FIRE: 4 16:37:11 -1675.941640* 0.0006 FIRE: 5 16:37:11 -1675.941642* 0.0004 FIRE: 6 16:37:11 -1675.941644* 0.0003 FIRE: 7 16:37:11 -1675.941644* 0.0003 FIRE: 8 16:37:11 -1675.941645* 0.0003 FIRE: 9 16:37:11 -1675.941645* 0.0003 FIRE: 10 16:37:11 -1675.941645* 0.0003 FIRE: 11 16:37:11 -1675.941645* 0.0002 FIRE: 12 16:37:11 -1675.941645* 0.0002 FIRE: 13 16:37:11 -1675.941645* 0.0002 FIRE: 14 16:37:11 -1675.941645* 0.0002 FIRE: 15 16:37:11 -1675.941645* 0.0002 FIRE: 16 16:37:11 -1675.941645* 0.0001 FIRE: 17 16:37:11 -1675.941645* 0.0001 FIRE: 18 16:37:11 -1675.941646* 0.0001 FIRE: 19 16:37:11 -1675.941646* 0.0001 FIRE: 20 16:37:11 -1675.941646* 0.0002 Optimization terminated successfully. Current function value: 0.681397 Iterations: 284 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6813974792480622 Vacancy Formation Energy (unrelaxed): 0.7695350137764763 Unrelaxed Cell Volume: 8193.7730521511 Relaxed Cell Volume: 8187.421549474277 Relaxation Volume: 6.351502676823657 Relaxed Cell Vector: [20.154979230634595, -8.396014362852371e-06, 20.15498048804197, -3.0348573801410093e-06, 1.2189635337780479e-06, 20.15497808909038] Unrelaxed Cell Vector: [20.16019105911255, 0.0, 20.16019105911255, 0.0, 0.0, 20.16019105911255] Relaxed Cell: [[ 2.01549792e+01 0.00000000e+00 0.00000000e+00] [-8.39601436e-06 2.01549805e+01 0.00000000e+00] [-3.03485738e-06 1.21896353e-06 2.01549781e+01]] Unrelaxed Cell: [[20.16019106 0. 0. ] [ 0. 20.16019106 0. ] [ 0. 0. 20.16019106]] Supercell Size: 6 Unrelaxed Cell: [[24.19222927 0. 0. ] [ 0. 24.19222927 0. ] [ 0. 0. 24.19222927]] Unrelaxed Cell Vector: [24.19222927093506, 0.0, 24.19222927093506, 0.0, 0.0, 24.19222927093506] Unrelaxed Cell Energy: -2903.0106398271355 Energy of Unrelaxed Cell With Vacancy: -2903.0106398271355 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:19 -2898.881139* 0.2358 FIRE: 1 16:37:19 -2898.889057* 0.2234 FIRE: 2 16:37:19 -2898.903163* 0.1991 FIRE: 3 16:37:19 -2898.920412* 0.1640 FIRE: 4 16:37:19 -2898.937188* 0.1200 FIRE: 5 16:37:19 -2898.950211* 0.0696 FIRE: 6 16:37:19 -2898.957469* 0.0446 FIRE: 7 16:37:19 -2898.959102* 0.0421 FIRE: 8 16:37:19 -2898.959294* 0.0415 FIRE: 9 16:37:19 -2898.959664* 0.0404 FIRE: 10 16:37:19 -2898.960190* 0.0388 FIRE: 11 16:37:19 -2898.960839* 0.0367 FIRE: 12 16:37:19 -2898.961570* 0.0341 FIRE: 13 16:37:20 -2898.962340* 0.0312 FIRE: 14 16:37:20 -2898.963104* 0.0278 FIRE: 15 16:37:20 -2898.963895* 0.0238 FIRE: 16 16:37:20 -2898.964651* 0.0190 FIRE: 17 16:37:20 -2898.965302* 0.0135 FIRE: 18 16:37:20 -2898.965794* 0.0123 FIRE: 19 16:37:20 -2898.966127* 0.0179 FIRE: 20 16:37:20 -2898.966368* 0.0217 FIRE: 21 16:37:20 -2898.966620* 0.0229 FIRE: 22 16:37:20 -2898.966957* 0.0208 FIRE: 23 16:37:20 -2898.967359* 0.0151 FIRE: 24 16:37:20 -2898.967684* 0.0088 FIRE: 25 16:37:20 -2898.967740* 0.0058 FIRE: 26 16:37:20 -2898.967761* 0.0058 FIRE: 27 16:37:20 -2898.967802* 0.0057 FIRE: 28 16:37:20 -2898.967859* 0.0056 FIRE: 29 16:37:20 -2898.967926* 0.0055 FIRE: 30 16:37:20 -2898.967999* 0.0052 FIRE: 31 16:37:20 -2898.968072* 0.0049 FIRE: 32 16:37:20 -2898.968140* 0.0045 FIRE: 33 16:37:20 -2898.968206* 0.0040 FIRE: 34 16:37:20 -2898.968266* 0.0032 FIRE: 35 16:37:20 -2898.968315* 0.0025 FIRE: 36 16:37:20 -2898.968350* 0.0022 FIRE: 37 16:37:20 -2898.968369* 0.0014 FIRE: 38 16:37:20 -2898.968368* 0.0023 FIRE: 39 16:37:20 -2898.968370* 0.0023 FIRE: 40 16:37:20 -2898.968373* 0.0022 FIRE: 41 16:37:20 -2898.968377* 0.0022 FIRE: 42 16:37:20 -2898.968381* 0.0021 FIRE: 43 16:37:20 -2898.968387* 0.0019 FIRE: 44 16:37:20 -2898.968393* 0.0018 FIRE: 45 16:37:20 -2898.968399* 0.0016 FIRE: 46 16:37:20 -2898.968406* 0.0014 FIRE: 47 16:37:20 -2898.968412* 0.0011 FIRE: 48 16:37:20 -2898.968418* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681541 Iterations: 257 Function evaluations: 508 Current VFE: 0.6815405955812821 Energy of Supercell: -2903.0106398271355 Unrelaxed Cell Volume: 14158.839834117114 Current Relaxed Cell Volume: 14152.489351154805 Current Relaxation Volume: 6.350482962308888 Current Cell: [[2.41886085e+01 0.00000000e+00 0.00000000e+00] [5.31383132e-05 2.41886137e+01 0.00000000e+00] [6.47278657e-05 5.71880944e-06 2.41886134e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:29 -2898.969133* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681541 Iterations: 209 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:35 -2898.969133* 0.0008 FIRE: 1 16:37:35 -2898.969134* 0.0008 FIRE: 2 16:37:35 -2898.969135* 0.0007 FIRE: 3 16:37:35 -2898.969136* 0.0007 FIRE: 4 16:37:35 -2898.969138* 0.0006 FIRE: 5 16:37:35 -2898.969140* 0.0005 FIRE: 6 16:37:35 -2898.969142* 0.0004 FIRE: 7 16:37:35 -2898.969144* 0.0003 FIRE: 8 16:37:35 -2898.969146* 0.0002 FIRE: 9 16:37:35 -2898.969149* 0.0002 FIRE: 10 16:37:35 -2898.969151* 0.0002 FIRE: 11 16:37:35 -2898.969153* 0.0002 FIRE: 12 16:37:35 -2898.969154* 0.0002 FIRE: 13 16:37:35 -2898.969156* 0.0003 FIRE: 14 16:37:35 -2898.969156* 0.0002 FIRE: 15 16:37:35 -2898.969156* 0.0001 FIRE: 16 16:37:35 -2898.969156* 0.0001 FIRE: 17 16:37:35 -2898.969156* 0.0001 FIRE: 18 16:37:35 -2898.969156* 0.0001 FIRE: 19 16:37:35 -2898.969156* 0.0001 FIRE: 20 16:37:35 -2898.969156* 0.0001 Optimization terminated successfully. Current function value: 0.681518 Iterations: 293 Function evaluations: 595 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6815175645024283 Vacancy Formation Energy (unrelaxed): 0.7695350137773858 Unrelaxed Cell Volume: 14158.839834117114 Relaxed Cell Volume: 14152.489351154805 Relaxation Volume: 6.350482962308888 Relaxed Cell Vector: [24.18861346423124, 3.555529903608646e-07, 24.18861324157453, 3.8578092700015954e-07, 1.0977650838608903e-05, 24.188612819816548] Unrelaxed Cell Vector: [24.19222927093506, 0.0, 24.19222927093506, 0.0, 0.0, 24.19222927093506] Relaxed Cell: [[2.41886135e+01 0.00000000e+00 0.00000000e+00] [3.55552990e-07 2.41886132e+01 0.00000000e+00] [3.85780927e-07 1.09776508e-05 2.41886128e+01]] Unrelaxed Cell: [[24.19222927 0. 0. ] [ 0. 24.19222927 0. ] [ 0. 0. 24.19222927]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.769535013776931, 0.7695350137764763, 0.7695350137773858] Formation Energy By Size: [0.6813224112777334, 0.6813974792480622, 0.6815175645024283] Relaxation Volume By Size: [6.359612805983488, 6.351502676823657, 6.350482962308888] [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: [0.76953501 0.76953501] Fitting Results: (array([7.69535014e-01, 5.96326230e-11]), 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: [0.68132241 0.68139748] Fitting Results: (array([ 0.68147624, -0.00984498]), 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: [6.35961281 6.35150268] Fitting Results: (array([6.34299369, 1.0636235 ]), 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: [0.76953501 0.76953501] Fitting Results: (array([ 7.69535014e-01, -2.69867837e-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: [0.68139748 0.68151756] Fitting Results: (array([ 0.68168252, -0.03562969]), 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: [6.35150268 6.35048296] Fitting Results: (array([6.34908226, 0.30255266]), 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: [0.76953501 0.76953501 0.76953501] Fitting Results: (array([ 7.69535014e-01, -2.41493964e-11]), array([3.76577327e-25]), 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: [0.68132241 0.68139748 0.68151756] Fitting Results: (array([ 0.68156696, -0.01640198]), array([2.30619845e-09]), 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: [6.35961281 6.35150268 6.35048296] Fitting Results: (array([6.34567151, 0.87008475]), array([2.00919597e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.76953501 0.76953501 0.76953501] Fitting Results: (array([ 7.69535014e-01, -1.69886382e-09, 5.81402017e-09]), 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: [0.68132241 0.68139748 0.68151756] Fitting Results: (array([ 0.68184918, -0.14745952, 0.45498574]), 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: [6.35961281 6.35150268 6.35048296] Fitting Results: (array([ 6.35400149, -2.99825693, 13.42952336]), 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: [0.76953501 0.76953501 0.76953501] Fitting Results: (array([ 7.69535014e-01, -9.08072728e-10, 1.12385370e-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: [0.68132241 0.68139748 0.68151756] Fitting Results: (array([ 0.68180064, -0.08557486, 0.87949026]), 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: [6.35961281 6.35150268 6.35048296] Fitting Results: (array([ 6.35256886, -1.17164691, 25.95935174]), 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: [0.76953501 0.76953501 0.76953501] Fitting Results: (array([ 7.69535014e-01, -6.48311636e-10, 2.99661641e-08]), 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: [0.68132241 0.68139748 0.68151756] Fitting Results: (array([ 0.68176937, -0.06524682, 2.34505162]), 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: [6.35961281 6.35150268 6.35048296] Fitting Results: (array([ 6.35164586, -0.57163734, 69.21738991]), 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: [[0.7695350137759988, 0.7695350137786351], [0.7695350137771584], [0.7695350137807652], [0.7695350137801448], [0.7695350137797448]] Formation Energy Fits By Size: [[0.6814762390857838, 0.6816825167749092], [0.6815669622856089], [0.6818491782191033], [0.6818006412292751], [0.6817693705387512]] Relaxation Volume Fits By Size: [[6.342993688852682, 6.349082255557834], [6.345671507555139], [6.3540014948825245], [6.352568859576743], [6.351645862591576]] [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" 0.7695350137786351 "source-unit" "eV" "source-std-uncert-value" 2.3031078853819152e-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" 4.03203821182251 "source-unit" "angstrom" } "host-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "host-c" { "source-value" 4.03203821182251 "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" 3.359966018318317 "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" 4.03203821182251 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03203821182251 "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" 0.6816825167749092 "source-unit" "eV" "source-std-uncert-value" 0.000168245260182949 } "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" 4.03203821182251 "source-unit" "angstrom" } "host-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "host-c" { "source-value" 4.03203821182251 "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" 3.359966018318317 "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" 4.03203821182251 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03203821182251 "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" 6.349082255557834 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0054390645441579075 } "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" 4.03203821182251 "source-unit" "angstrom" } "host-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "host-c" { "source-value" 4.03203821182251 "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" ] } } ]