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: Mg hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.742623326555286, 4.478774474367866] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.71311663 0. 0. ] [-6.85655832 11.87590737 0. ] [ 0. 0. 22.39387237]] Unrelaxed Cell Vector: [13.71311663277643, -6.856558316388215, 11.875907369043308, 0.0, 0.0, 22.393872371839333] Unrelaxed Cell Energy: -163.58287834384527 Energy of Unrelaxed Cell With Vacancy: -163.58287834384527 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:55 -162.274215* 0.0738 FIRE: 1 13:35:55 -162.274925* 0.0702 FIRE: 2 13:35:55 -162.276203* 0.0633 FIRE: 3 13:35:55 -162.277802* 0.0534 FIRE: 4 13:35:55 -162.279420* 0.0412 FIRE: 5 13:35:55 -162.280776* 0.0276 FIRE: 6 13:35:55 -162.281673* 0.0142 FIRE: 7 13:35:55 -162.282062* 0.0125 FIRE: 8 13:35:55 -162.282045* 0.0161 FIRE: 9 13:35:55 -162.282067* 0.0157 FIRE: 10 13:35:55 -162.282111* 0.0150 FIRE: 11 13:35:55 -162.282171* 0.0140 FIRE: 12 13:35:55 -162.282245* 0.0127 FIRE: 13 13:35:55 -162.282326* 0.0112 FIRE: 14 13:35:55 -162.282408* 0.0095 FIRE: 15 13:35:55 -162.282485* 0.0082 FIRE: 16 13:35:55 -162.282558* 0.0067 FIRE: 17 13:35:55 -162.282618* 0.0049 FIRE: 18 13:35:55 -162.282653* 0.0028 FIRE: 19 13:35:55 -162.282658* 0.0038 FIRE: 20 13:35:55 -162.282658* 0.0038 FIRE: 21 13:35:55 -162.282660* 0.0037 FIRE: 22 13:35:55 -162.282661* 0.0036 FIRE: 23 13:35:55 -162.282664* 0.0035 FIRE: 24 13:35:55 -162.282667* 0.0033 FIRE: 25 13:35:55 -162.282670* 0.0031 FIRE: 26 13:35:55 -162.282673* 0.0029 FIRE: 27 13:35:55 -162.282677* 0.0027 FIRE: 28 13:35:55 -162.282681* 0.0024 FIRE: 29 13:35:55 -162.282686* 0.0020 FIRE: 30 13:35:55 -162.282690* 0.0016 FIRE: 31 13:35:55 -162.282694* 0.0011 FIRE: 32 13:35:56 -162.282698* 0.0011 FIRE: 33 13:35:56 -162.282701* 0.0013 FIRE: 34 13:35:56 -162.282704* 0.0013 FIRE: 35 13:35:56 -162.282707* 0.0013 FIRE: 36 13:35:56 -162.282710* 0.0014 FIRE: 37 13:35:56 -162.282713* 0.0012 FIRE: 38 13:35:56 -162.282716* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645816 Iterations: 311 Function evaluations: 579 Current VFE: 0.6458164546121736 Energy of Supercell: -163.58287834384527 Unrelaxed Cell Volume: 3646.969825135931 Current Relaxed Cell Volume: 3646.4295063503378 Current Relaxation Volume: 0.5403187855931719 Current Cell: [[ 1.37124538e+01 0.00000000e+00 0.00000000e+00] [-6.85622723e+00 1.18753331e+01 0.00000000e+00] [ 3.37714189e-07 3.04307141e-08 2.23927197e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:36 -162.282730* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645816 Iterations: 151 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:03 -162.282730* 0.0009 FIRE: 1 13:37:03 -162.282731* 0.0008 FIRE: 2 13:37:03 -162.282731* 0.0007 FIRE: 3 13:37:03 -162.282732* 0.0006 FIRE: 4 13:37:03 -162.282732* 0.0005 FIRE: 5 13:37:03 -162.282733* 0.0004 FIRE: 6 13:37:03 -162.282733* 0.0003 FIRE: 7 13:37:03 -162.282733* 0.0003 FIRE: 8 13:37:03 -162.282734* 0.0003 FIRE: 9 13:37:03 -162.282734* 0.0004 FIRE: 10 13:37:03 -162.282734* 0.0003 FIRE: 11 13:37:03 -162.282735* 0.0003 FIRE: 12 13:37:03 -162.282735* 0.0002 FIRE: 13 13:37:03 -162.282735* 0.0003 FIRE: 14 13:37:03 -162.282735* 0.0003 FIRE: 15 13:37:04 -162.282735* 0.0003 FIRE: 16 13:37:04 -162.282735* 0.0003 FIRE: 17 13:37:04 -162.282735* 0.0002 FIRE: 18 13:37:04 -162.282735* 0.0002 FIRE: 19 13:37:04 -162.282735* 0.0001 FIRE: 20 13:37:04 -162.282735* 0.0001 Optimization terminated successfully. Current function value: 0.645812 Iterations: 216 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.6458117109574175 Vacancy Formation Energy (unrelaxed): 0.6543315133753822 Unrelaxed Cell Volume: 3646.969825135931 Relaxed Cell Volume: 3646.4295063503378 Relaxation Volume: 0.5403187855931719 Relaxed Cell Vector: [13.712462184270036, -6.856231183963966, 11.87534071205113, 3.397027606321057e-07, 3.117491224082216e-08, 22.392710461317925] Unrelaxed Cell Vector: [13.71311663277643, -6.856558316388215, 11.875907369043308, 0.0, 0.0, 22.393872371839333] Relaxed Cell: [[ 1.37124622e+01 0.00000000e+00 0.00000000e+00] [-6.85623118e+00 1.18753407e+01 0.00000000e+00] [ 3.39702761e-07 3.11749122e-08 2.23927105e+01]] Unrelaxed Cell: [[13.71311663 0. 0. ] [-6.85655832 11.87590737 0. ] [ 0. 0. 22.39387237]] Supercell Size: 6 Unrelaxed Cell: [[16.45573996 0. 0. ] [-8.22786998 14.25108884 0. ] [ 0. 0. 26.87264685]] Unrelaxed Cell Vector: [16.455739959331716, -8.227869979665858, 14.25108884285197, 0.0, 0.0, 26.872646846207196] Unrelaxed Cell Energy: -282.67121377817114 Energy of Unrelaxed Cell With Vacancy: -282.67121377817114 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:27 -281.362551* 0.0738 FIRE: 1 13:37:28 -281.363260* 0.0702 FIRE: 2 13:37:28 -281.364539* 0.0633 FIRE: 3 13:37:28 -281.366139* 0.0534 FIRE: 4 13:37:28 -281.367758* 0.0412 FIRE: 5 13:37:28 -281.369114* 0.0275 FIRE: 6 13:37:28 -281.370011* 0.0142 FIRE: 7 13:37:28 -281.370402* 0.0125 FIRE: 8 13:37:28 -281.370391* 0.0161 FIRE: 9 13:37:28 -281.370415* 0.0158 FIRE: 10 13:37:28 -281.370459* 0.0151 FIRE: 11 13:37:28 -281.370522* 0.0141 FIRE: 12 13:37:28 -281.370598* 0.0128 FIRE: 13 13:37:28 -281.370682* 0.0112 FIRE: 14 13:37:28 -281.370768* 0.0094 FIRE: 15 13:37:28 -281.370850* 0.0082 FIRE: 16 13:37:28 -281.370929* 0.0068 FIRE: 17 13:37:28 -281.370996* 0.0052 FIRE: 18 13:37:28 -281.371040* 0.0033 FIRE: 19 13:37:28 -281.371054* 0.0040 FIRE: 20 13:37:28 -281.371055* 0.0039 FIRE: 21 13:37:28 -281.371057* 0.0039 FIRE: 22 13:37:28 -281.371059* 0.0038 FIRE: 23 13:37:28 -281.371062* 0.0036 FIRE: 24 13:37:28 -281.371065* 0.0035 FIRE: 25 13:37:28 -281.371069* 0.0033 FIRE: 26 13:37:28 -281.371073* 0.0031 FIRE: 27 13:37:28 -281.371078* 0.0028 FIRE: 28 13:37:28 -281.371083* 0.0025 FIRE: 29 13:37:28 -281.371089* 0.0022 FIRE: 30 13:37:28 -281.371095* 0.0018 FIRE: 31 13:37:28 -281.371102* 0.0018 FIRE: 32 13:37:28 -281.371108* 0.0018 FIRE: 33 13:37:28 -281.371113* 0.0018 FIRE: 34 13:37:28 -281.371119* 0.0017 FIRE: 35 13:37:28 -281.371124* 0.0014 FIRE: 36 13:37:29 -281.371129* 0.0010 FIRE: 37 13:37:29 -281.371133* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645741 Iterations: 326 Function evaluations: 600 Current VFE: 0.6457406655659952 Energy of Supercell: -282.67121377817114 Unrelaxed Cell Volume: 6301.963857834894 Current Relaxed Cell Volume: 6301.421808465137 Current Relaxation Volume: 0.5420493697574784 Current Cell: [[ 1.64552712e+01 0.00000000e+00 0.00000000e+00] [-8.22763537e+00 1.42506825e+01 0.00000000e+00] [-2.32035824e-07 3.24142663e-07 2.68718670e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:15 -281.371142* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645741 Iterations: 161 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:39 -281.371142* 0.0008 FIRE: 1 13:38:39 -281.371142* 0.0008 FIRE: 2 13:38:39 -281.371143* 0.0006 FIRE: 3 13:38:39 -281.371143* 0.0005 FIRE: 4 13:38:39 -281.371144* 0.0004 FIRE: 5 13:38:39 -281.371145* 0.0003 FIRE: 6 13:38:39 -281.371145* 0.0003 FIRE: 7 13:38:39 -281.371146* 0.0003 FIRE: 8 13:38:39 -281.371146* 0.0004 FIRE: 9 13:38:39 -281.371147* 0.0005 FIRE: 10 13:38:39 -281.371147* 0.0004 FIRE: 11 13:38:39 -281.371148* 0.0003 FIRE: 12 13:38:39 -281.371149* 0.0001 FIRE: 13 13:38:39 -281.371149* 0.0002 FIRE: 14 13:38:39 -281.371150* 0.0003 FIRE: 15 13:38:39 -281.371150* 0.0003 FIRE: 16 13:38:39 -281.371150* 0.0003 FIRE: 17 13:38:39 -281.371150* 0.0002 FIRE: 18 13:38:39 -281.371150* 0.0001 FIRE: 19 13:38:39 -281.371150* 0.0001 FIRE: 20 13:38:39 -281.371150* 0.0001 Optimization terminated successfully. Current function value: 0.645732 Iterations: 241 Function evaluations: 510 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6457323339560048 Vacancy Formation Energy (unrelaxed): 0.6543315133760643 Unrelaxed Cell Volume: 6301.963857834894 Relaxed Cell Volume: 6301.421808465137 Relaxation Volume: 0.5420493697574784 Relaxed Cell Vector: [16.455273095524674, -8.227636324715775, 14.25068447418175, -2.3969049650050896e-07, 3.3295414165273837e-07, 26.871860865141656] Unrelaxed Cell Vector: [16.455739959331716, -8.227869979665858, 14.25108884285197, 0.0, 0.0, 26.872646846207196] Relaxed Cell: [[ 1.64552731e+01 0.00000000e+00 0.00000000e+00] [-8.22763632e+00 1.42506845e+01 0.00000000e+00] [-2.39690497e-07 3.32954142e-07 2.68718609e+01]] Unrelaxed Cell: [[16.45573996 0. 0. ] [-8.22786998 14.25108884 0. ] [ 0. 0. 26.87264685]] Supercell Size: 7 Unrelaxed Cell: [[19.19836329 0. 0. ] [-9.59918164 16.62627032 0. ] [ 0. 0. 31.35142132]] Unrelaxed Cell Vector: [19.198363285887, -9.5991816429435, 16.62627031666063, 0.0, 0.0, 31.351421320575064] Unrelaxed Cell Energy: -448.8714181755816 Energy of Unrelaxed Cell With Vacancy: -448.8714181755816 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:15 -447.562755* 0.0738 FIRE: 1 13:39:16 -447.563465* 0.0702 FIRE: 2 13:39:16 -447.564744* 0.0633 FIRE: 3 13:39:16 -447.566343* 0.0534 FIRE: 4 13:39:16 -447.567963* 0.0412 FIRE: 5 13:39:16 -447.569319* 0.0275 FIRE: 6 13:39:16 -447.570217* 0.0142 FIRE: 7 13:39:16 -447.570608* 0.0125 FIRE: 8 13:39:16 -447.570598* 0.0161 FIRE: 9 13:39:16 -447.570621* 0.0158 FIRE: 10 13:39:16 -447.570666* 0.0151 FIRE: 11 13:39:16 -447.570729* 0.0141 FIRE: 12 13:39:16 -447.570805* 0.0128 FIRE: 13 13:39:16 -447.570890* 0.0112 FIRE: 14 13:39:16 -447.570976* 0.0093 FIRE: 15 13:39:16 -447.571058* 0.0082 FIRE: 16 13:39:16 -447.571138* 0.0068 FIRE: 17 13:39:16 -447.571206* 0.0051 FIRE: 18 13:39:16 -447.571253* 0.0033 FIRE: 19 13:39:16 -447.571271* 0.0039 FIRE: 20 13:39:16 -447.571271* 0.0039 FIRE: 21 13:39:16 -447.571273* 0.0038 FIRE: 22 13:39:16 -447.571276* 0.0037 FIRE: 23 13:39:16 -447.571279* 0.0036 FIRE: 24 13:39:16 -447.571283* 0.0035 FIRE: 25 13:39:16 -447.571287* 0.0033 FIRE: 26 13:39:16 -447.571291* 0.0031 FIRE: 27 13:39:16 -447.571297* 0.0028 FIRE: 28 13:39:16 -447.571303* 0.0025 FIRE: 29 13:39:17 -447.571310* 0.0022 FIRE: 30 13:39:17 -447.571318* 0.0019 FIRE: 31 13:39:17 -447.571325* 0.0020 FIRE: 32 13:39:17 -447.571333* 0.0020 FIRE: 33 13:39:17 -447.571341* 0.0020 FIRE: 34 13:39:17 -447.571348* 0.0019 FIRE: 35 13:39:17 -447.571356* 0.0018 FIRE: 36 13:39:17 -447.571363* 0.0014 FIRE: 37 13:39:17 -447.571370* 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645711 Iterations: 397 Function evaluations: 721 Current VFE: 0.6457112211515437 Energy of Supercell: -448.8714181755816 Unrelaxed Cell Volume: 10007.285200173004 Current Relaxed Cell Volume: 10006.743797718294 Current Relaxation Volume: 0.5414024547098961 Current Cell: [[ 1.91980184e+01 0.00000000e+00 0.00000000e+00] [-9.59900848e+00 1.66259712e+01 0.00000000e+00] [ 1.27327133e-07 1.73198631e-06 3.13508524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:31 -447.571375* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.645711 Iterations: 170 Function evaluations: 353 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:04 -447.571375* 0.0010 FIRE: 1 13:41:04 -447.571376* 0.0009 FIRE: 2 13:41:04 -447.571377* 0.0008 FIRE: 3 13:41:04 -447.571378* 0.0007 FIRE: 4 13:41:04 -447.571379* 0.0006 FIRE: 5 13:41:04 -447.571379* 0.0004 FIRE: 6 13:41:04 -447.571380* 0.0003 FIRE: 7 13:41:04 -447.571381* 0.0004 FIRE: 8 13:41:05 -447.571381* 0.0005 FIRE: 9 13:41:05 -447.571382* 0.0005 FIRE: 10 13:41:05 -447.571383* 0.0004 FIRE: 11 13:41:05 -447.571384* 0.0003 FIRE: 12 13:41:05 -447.571385* 0.0001 FIRE: 13 13:41:05 -447.571385* 0.0003 FIRE: 14 13:41:05 -447.571385* 0.0004 FIRE: 15 13:41:05 -447.571385* 0.0004 FIRE: 16 13:41:05 -447.571386* 0.0003 FIRE: 17 13:41:05 -447.571386* 0.0003 FIRE: 18 13:41:05 -447.571386* 0.0002 FIRE: 19 13:41:05 -447.571386* 0.0001 FIRE: 20 13:41:05 -447.571386* 0.0001 Optimization terminated successfully. Current function value: 0.645701 Iterations: 207 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6457007462946649 Vacancy Formation Energy (unrelaxed): 0.6543315133753254 Unrelaxed Cell Volume: 10007.285200173004 Relaxed Cell Volume: 10006.743797718294 Relaxation Volume: 0.5414024547098961 Relaxed Cell Vector: [19.198016403022926, -9.599008052354751, 16.62596941817231, 1.3081921453347557e-07, 1.7673114086032212e-06, 31.350850528701223] Unrelaxed Cell Vector: [19.198363285887, -9.5991816429435, 16.62627031666063, 0.0, 0.0, 31.351421320575064] Relaxed Cell: [[ 1.91980164e+01 0.00000000e+00 0.00000000e+00] [-9.59900805e+00 1.66259694e+01 0.00000000e+00] [ 1.30819215e-07 1.76731141e-06 3.13508505e+01]] Unrelaxed Cell: [[19.19836329 0. 0. ] [-9.59918164 16.62627032 0. ] [ 0. 0. 31.35142132]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6543315133753822, 0.6543315133760643, 0.6543315133753254] Formation Energy By Size: [0.6458117109574175, 0.6457323339560048, 0.6457007462946649] Relaxation Volume By Size: [0.5403187855931719, 0.5420493697574784, 0.5414024547098961] [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: [0.65433151 0.65433151] Fitting Results: (array([ 6.54331513e-01, -2.02412525e-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: [0.64581171 0.64573233] Fitting Results: (array([0.6456233 , 0.02355142]), 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: [0.54031879 0.54204937] Fitting Results: (array([ 0.54442655, -0.51347003]), 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: [0.65433151 0.65433151] Fitting Results: (array([6.54331513e-01, 4.31043699e-10]), 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: [0.64573233 0.64570075] Fitting Results: (array([0.64564702, 0.0184273 ]), 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: [0.54204937 0.54140245] Fitting Results: (array([0.54030219, 0.37739088]), 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: [0.65433151 0.65433151 0.65433151] Fitting Results: (array([ 6.54331513e-01, -1.84787663e-11]), array([3.33560671e-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: [0.64581171 0.64573233 0.64570075] Fitting Results: (array([0.64563393, 0.02206407]), array([2.18280823e-11]), 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: [0.54031879 0.54204937 0.54140245] Fitting Results: (array([ 0.54257761, -0.25488518]), array([6.59776051e-07]), 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: [0.65433151 0.65433151 0.65433151] Fitting Results: (array([ 6.54331513e-01, 3.82835332e-09, -1.63990985e-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: [0.64581171 0.64573233 0.64570075] Fitting Results: (array([ 0.64567189, -0.00905478, 0.13266011]), 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: [0.54031879 0.54204937 0.54140245] Fitting Results: (array([ 0.53597827, 5.15532433, -23.06379822]), 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: [0.65433151 0.65433151 0.65433151] Fitting Results: (array([ 6.54331513e-01, 1.98082897e-09, -3.84436916e-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: [0.64581171 0.64573233 0.64570075] Fitting Results: (array([0.64566507, 0.00589072, 0.31098931]), 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: [0.54031879 0.54204937 0.54140245] Fitting Results: (array([ 0.53716474, 2.55695415, -54.0674564 ]), 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: [0.65433151 0.65433151 0.65433151] Fitting Results: (array([ 6.54331513e-01, 1.37105246e-09, -1.24579530e-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: [0.64581171 0.64573233 0.64570075] Fitting Results: (array([0.64566062, 0.01082349, 1.00778307]), 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: [0.54031879 0.54204937 0.54140245] Fitting Results: (array([ 0.53793731, 1.69936051, -175.2094563 ]), 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: [[0.6543315133770015, 0.6543315133740686], [0.6543315133756867], [0.654331513370994], [0.6543315133718377], [0.6543315133723873]] Formation Energy Fits By Size: [[0.6456232996134054, 0.6456470223982127], [0.6456339344802304], [0.6456718930597048], [0.6456650686290039], [0.6456606249124377]] Relaxation Volume Fits By Size: [[0.5444265458073501, 0.5403021897470791], [0.5425776070003221], [0.5359782680709885], [0.5371647384768873], [0.5379373066849973]] [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" 0.6543315133740686 "source-unit" "eV" "source-std-uncert-value" 1.0474856878773149e-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" [ "hcp" ] } "host-a" { "source-value" 2.742623326555286 "source-unit" "angstrom" } "host-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "host-c" { "source-value" 4.478774474367866 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.6543315133753328 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.742623326555286 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.478774474367866 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.6456470223982127 "source-unit" "eV" "source-std-uncert-value" 2.698652311224688e-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" [ "hcp" ] } "host-a" { "source-value" 2.742623326555286 "source-unit" "angstrom" } "host-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "host-c" { "source-value" 4.478774474367866 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.6543315133753328 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.742623326555286 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.478774474367866 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5403021897470791 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0051017161767760956 } "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" [ "hcp" ] } "host-a" { "source-value" 2.742623326555286 "source-unit" "angstrom" } "host-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "host-c" { "source-value" 4.478774474367866 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]