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: Li bcc MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 [3.532111041247845] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.66055521 0. 0. ] [ 0. 17.66055521 0. ] [ 0. 0. 17.66055521]] Unrelaxed Cell Vector: [17.660555206239227, 0.0, 17.660555206239227, 0.0, 0.0, 17.660555206239227] Unrelaxed Cell Energy: -412.0973433729878 Energy of Unrelaxed Cell With Vacancy: -412.0973433729878 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:52 -409.988465* 0.0544 FIRE: 1 16:07:52 -409.988893* 0.0505 FIRE: 2 16:07:52 -409.989629* 0.0427 FIRE: 3 16:07:52 -409.990470* 0.0308 FIRE: 4 16:07:52 -409.991224* 0.0243 FIRE: 5 16:07:52 -409.991825* 0.0197 FIRE: 6 16:07:52 -409.992238* 0.0152 FIRE: 7 16:07:52 -409.992519* 0.0110 FIRE: 8 16:07:52 -409.992711* 0.0111 FIRE: 9 16:07:52 -409.992803* 0.0090 FIRE: 10 16:07:52 -409.992780* 0.0064 FIRE: 11 16:07:52 -409.992786* 0.0062 FIRE: 12 16:07:52 -409.992798* 0.0059 FIRE: 13 16:07:52 -409.992815* 0.0054 FIRE: 14 16:07:52 -409.992835* 0.0048 FIRE: 15 16:07:52 -409.992856* 0.0041 FIRE: 16 16:07:52 -409.992877* 0.0033 FIRE: 17 16:07:52 -409.992896* 0.0032 FIRE: 18 16:07:52 -409.992913* 0.0030 FIRE: 19 16:07:52 -409.992925* 0.0028 FIRE: 20 16:07:52 -409.992932* 0.0024 FIRE: 21 16:07:52 -409.992932* 0.0020 FIRE: 22 16:07:52 -409.992933* 0.0020 FIRE: 23 16:07:52 -409.992933* 0.0020 FIRE: 24 16:07:52 -409.992934* 0.0020 FIRE: 25 16:07:52 -409.992936* 0.0020 FIRE: 26 16:07:52 -409.992937* 0.0019 FIRE: 27 16:07:52 -409.992938* 0.0019 FIRE: 28 16:07:52 -409.992940* 0.0018 FIRE: 29 16:07:52 -409.992942* 0.0018 FIRE: 30 16:07:52 -409.992944* 0.0017 FIRE: 31 16:07:52 -409.992945* 0.0016 FIRE: 32 16:07:52 -409.992947* 0.0015 FIRE: 33 16:07:52 -409.992948* 0.0014 FIRE: 34 16:07:52 -409.992949* 0.0012 FIRE: 35 16:07:52 -409.992950* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.456003 Iterations: 240 Function evaluations: 464 Current VFE: 0.45600293209434994 Energy of Supercell: -412.0973433729878 Unrelaxed Cell Volume: 5508.242578168419 Current Relaxed Cell Volume: 5508.140675055511 Current Relaxation Volume: 0.10190311290807585 Current Cell: [[ 1.76604462e+01 0.00000000e+00 0.00000000e+00] [ 3.06699117e-09 1.76604464e+01 0.00000000e+00] [-4.15027135e-08 8.76117498e-08 1.76604463e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:04 -409.992951* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.456003 Iterations: 123 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:12 -409.992951* 0.0010 FIRE: 1 16:08:12 -409.992951* 0.0010 FIRE: 2 16:08:12 -409.992952* 0.0009 FIRE: 3 16:08:12 -409.992952* 0.0009 FIRE: 4 16:08:12 -409.992953* 0.0009 FIRE: 5 16:08:12 -409.992953* 0.0008 FIRE: 6 16:08:12 -409.992954* 0.0007 FIRE: 7 16:08:12 -409.992954* 0.0006 FIRE: 8 16:08:12 -409.992954* 0.0005 FIRE: 9 16:08:12 -409.992955* 0.0004 FIRE: 10 16:08:12 -409.992955* 0.0003 FIRE: 11 16:08:12 -409.992955* 0.0002 FIRE: 12 16:08:12 -409.992955* 0.0001 FIRE: 13 16:08:12 -409.992955* 0.0001 FIRE: 14 16:08:12 -409.992955* 0.0001 FIRE: 15 16:08:12 -409.992955* 0.0001 FIRE: 16 16:08:12 -409.992955* 0.0001 FIRE: 17 16:08:12 -409.992955* 0.0001 FIRE: 18 16:08:12 -409.992955* 0.0001 FIRE: 19 16:08:12 -409.992955* 0.0001 FIRE: 20 16:08:12 -409.992955* 0.0001 Optimization terminated successfully. Current function value: 0.455999 Iterations: 196 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.45599869060953324 Vacancy Formation Energy (unrelaxed): 0.46048932571358137 Unrelaxed Cell Volume: 5508.242578168419 Relaxed Cell Volume: 5508.140675055511 Relaxation Volume: 0.10190311290807585 Relaxed Cell Vector: [17.66044495029275, 3.0442653550287023e-09, 17.66044474860943, -4.265933317594837e-08, 8.79028271621887e-08, 17.66044471576685] Unrelaxed Cell Vector: [17.660555206239227, 0.0, 17.660555206239227, 0.0, 0.0, 17.660555206239227] Relaxed Cell: [[ 1.76604450e+01 0.00000000e+00 0.00000000e+00] [ 3.04426536e-09 1.76604447e+01 0.00000000e+00] [-4.26593332e-08 8.79028272e-08 1.76604447e+01]] Unrelaxed Cell: [[17.66055521 0. 0. ] [ 0. 17.66055521 0. ] [ 0. 0. 17.66055521]] Supercell Size: 6 Unrelaxed Cell: [[21.19266625 0. 0. ] [ 0. 21.19266625 0. ] [ 0. 0. 21.19266625]] Unrelaxed Cell Vector: [21.19266624748707, 0.0, 21.19266624748707, 0.0, 0.0, 21.19266624748707] Unrelaxed Cell Energy: -712.1042093485844 Energy of Unrelaxed Cell With Vacancy: -712.1042093485844 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:23 -709.995331* 0.0544 FIRE: 1 16:08:23 -709.995759* 0.0505 FIRE: 2 16:08:23 -709.996495* 0.0427 FIRE: 3 16:08:23 -709.997336* 0.0308 FIRE: 4 16:08:23 -709.998089* 0.0242 FIRE: 5 16:08:23 -709.998691* 0.0197 FIRE: 6 16:08:23 -709.999104* 0.0152 FIRE: 7 16:08:23 -709.999387* 0.0110 FIRE: 8 16:08:23 -709.999585* 0.0112 FIRE: 9 16:08:23 -709.999685* 0.0091 FIRE: 10 16:08:23 -709.999672* 0.0065 FIRE: 11 16:08:23 -709.999678* 0.0063 FIRE: 12 16:08:23 -709.999689* 0.0060 FIRE: 13 16:08:23 -709.999705* 0.0055 FIRE: 14 16:08:23 -709.999724* 0.0049 FIRE: 15 16:08:23 -709.999744* 0.0041 FIRE: 16 16:08:23 -709.999764* 0.0033 FIRE: 17 16:08:23 -709.999782* 0.0032 FIRE: 18 16:08:23 -709.999798* 0.0030 FIRE: 19 16:08:23 -709.999811* 0.0027 FIRE: 20 16:08:24 -709.999818* 0.0024 FIRE: 21 16:08:24 -709.999819* 0.0020 FIRE: 22 16:08:24 -709.999819* 0.0020 FIRE: 23 16:08:24 -709.999820* 0.0020 FIRE: 24 16:08:24 -709.999820* 0.0019 FIRE: 25 16:08:24 -709.999822* 0.0019 FIRE: 26 16:08:24 -709.999823* 0.0019 FIRE: 27 16:08:24 -709.999824* 0.0019 FIRE: 28 16:08:24 -709.999826* 0.0018 FIRE: 29 16:08:24 -709.999827* 0.0017 FIRE: 30 16:08:24 -709.999829* 0.0017 FIRE: 31 16:08:24 -709.999831* 0.0016 FIRE: 32 16:08:24 -709.999832* 0.0015 FIRE: 33 16:08:24 -709.999834* 0.0013 FIRE: 34 16:08:24 -709.999835* 0.0012 FIRE: 35 16:08:24 -709.999836* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.455984 Iterations: 202 Function evaluations: 414 Current VFE: 0.4559839340098506 Energy of Supercell: -712.1042093485844 Unrelaxed Cell Volume: 9518.243175075018 Current Relaxed Cell Volume: 9518.132969137045 Current Relaxation Volume: 0.11020593797366018 Current Cell: [[ 2.11925846e+01 0.00000000e+00 0.00000000e+00] [-1.05098171e-08 2.11925844e+01 0.00000000e+00] [ 1.49827443e-07 -6.91317694e-09 2.11925843e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:38 -709.999836* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.455984 Iterations: 94 Function evaluations: 251 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:47 -709.999836* 0.0010 FIRE: 1 16:08:47 -709.999836* 0.0009 FIRE: 2 16:08:47 -709.999837* 0.0009 FIRE: 3 16:08:47 -709.999837* 0.0009 FIRE: 4 16:08:47 -709.999838* 0.0008 FIRE: 5 16:08:47 -709.999838* 0.0008 FIRE: 6 16:08:48 -709.999839* 0.0007 FIRE: 7 16:08:48 -709.999839* 0.0006 FIRE: 8 16:08:48 -709.999839* 0.0005 FIRE: 9 16:08:48 -709.999839* 0.0004 FIRE: 10 16:08:48 -709.999840* 0.0003 FIRE: 11 16:08:48 -709.999840* 0.0002 FIRE: 12 16:08:48 -709.999840* 0.0001 FIRE: 13 16:08:48 -709.999840* 0.0001 FIRE: 14 16:08:48 -709.999840* 0.0001 FIRE: 15 16:08:48 -709.999840* 0.0001 FIRE: 16 16:08:48 -709.999840* 0.0001 FIRE: 17 16:08:48 -709.999840* 0.0001 FIRE: 18 16:08:48 -709.999840* 0.0001 FIRE: 19 16:08:48 -709.999840* 0.0001 FIRE: 20 16:08:48 -709.999840* 0.0001 Optimization terminated successfully. Current function value: 0.455980 Iterations: 178 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.4559798454860129 Vacancy Formation Energy (unrelaxed): 0.46048932571602563 Unrelaxed Cell Volume: 9518.243175075018 Relaxed Cell Volume: 9518.132969137045 Relaxation Volume: 0.11020593797366018 Relaxed Cell Vector: [21.192583362571675, -1.0419975073289905e-08, 21.19258342819752, 1.5060525770065554e-07, -7.0926577007406926e-09, 21.192583348480643] Unrelaxed Cell Vector: [21.19266624748707, 0.0, 21.19266624748707, 0.0, 0.0, 21.19266624748707] Relaxed Cell: [[ 2.11925834e+01 0.00000000e+00 0.00000000e+00] [-1.04199751e-08 2.11925834e+01 0.00000000e+00] [ 1.50605258e-07 -7.09265770e-09 2.11925833e+01]] Unrelaxed Cell: [[21.19266625 0. 0. ] [ 0. 21.19266625 0. ] [ 0. 0. 21.19266625]] Supercell Size: 7 Unrelaxed Cell: [[24.72477729 0. 0. ] [ 0. 24.72477729 0. ] [ 0. 0. 24.72477729]] Unrelaxed Cell Vector: [24.724777288734916, 0.0, 24.724777288734916, 0.0, 0.0, 24.724777288734916] Unrelaxed Cell Energy: -1130.795110215598 Energy of Unrelaxed Cell With Vacancy: -1130.795110215598 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:10 -1128.686232* 0.0544 FIRE: 1 16:09:10 -1128.686660* 0.0505 FIRE: 2 16:09:11 -1128.687396* 0.0427 FIRE: 3 16:09:11 -1128.688237* 0.0308 FIRE: 4 16:09:11 -1128.688990* 0.0242 FIRE: 5 16:09:11 -1128.689592* 0.0197 FIRE: 6 16:09:11 -1128.690005* 0.0152 FIRE: 7 16:09:11 -1128.690289* 0.0110 FIRE: 8 16:09:11 -1128.690487* 0.0112 FIRE: 9 16:09:11 -1128.690589* 0.0091 FIRE: 10 16:09:11 -1128.690580* 0.0065 FIRE: 11 16:09:11 -1128.690586* 0.0063 FIRE: 12 16:09:11 -1128.690598* 0.0060 FIRE: 13 16:09:11 -1128.690614* 0.0055 FIRE: 14 16:09:11 -1128.690633* 0.0049 FIRE: 15 16:09:11 -1128.690653* 0.0041 FIRE: 16 16:09:11 -1128.690673* 0.0033 FIRE: 17 16:09:11 -1128.690691* 0.0032 FIRE: 18 16:09:11 -1128.690707* 0.0030 FIRE: 19 16:09:11 -1128.690719* 0.0027 FIRE: 20 16:09:11 -1128.690725* 0.0024 FIRE: 21 16:09:11 -1128.690726* 0.0020 FIRE: 22 16:09:11 -1128.690726* 0.0020 FIRE: 23 16:09:11 -1128.690727* 0.0020 FIRE: 24 16:09:12 -1128.690728* 0.0020 FIRE: 25 16:09:12 -1128.690729* 0.0019 FIRE: 26 16:09:12 -1128.690730* 0.0019 FIRE: 27 16:09:12 -1128.690732* 0.0019 FIRE: 28 16:09:12 -1128.690733* 0.0018 FIRE: 29 16:09:12 -1128.690735* 0.0018 FIRE: 30 16:09:12 -1128.690737* 0.0017 FIRE: 31 16:09:12 -1128.690739* 0.0016 FIRE: 32 16:09:12 -1128.690740* 0.0015 FIRE: 33 16:09:12 -1128.690742* 0.0013 FIRE: 34 16:09:12 -1128.690743* 0.0011 FIRE: 35 16:09:12 -1128.690743* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.455977 Iterations: 208 Function evaluations: 425 Current VFE: 0.4559770514597403 Energy of Supercell: -1130.795110215598 Unrelaxed Cell Volume: 15114.617634494129 Current Relaxed Cell Volume: 15114.50259323171 Current Relaxation Volume: 0.11504126241925405 Current Cell: [[ 2.47247145e+01 0.00000000e+00 0.00000000e+00] [-1.65588464e-07 2.47247147e+01 0.00000000e+00] [-1.86216645e-07 -1.32695659e-07 2.47247145e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:37 -1128.690744* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.455977 Iterations: 99 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:50 -1128.690744* 0.0009 FIRE: 1 16:09:50 -1128.690744* 0.0009 FIRE: 2 16:09:50 -1128.690744* 0.0009 FIRE: 3 16:09:50 -1128.690745* 0.0009 FIRE: 4 16:09:50 -1128.690746* 0.0008 FIRE: 5 16:09:50 -1128.690746* 0.0008 FIRE: 6 16:09:50 -1128.690746* 0.0007 FIRE: 7 16:09:50 -1128.690747* 0.0006 FIRE: 8 16:09:50 -1128.690747* 0.0005 FIRE: 9 16:09:50 -1128.690747* 0.0004 FIRE: 10 16:09:50 -1128.690748* 0.0003 FIRE: 11 16:09:50 -1128.690748* 0.0003 FIRE: 12 16:09:50 -1128.690748* 0.0001 FIRE: 13 16:09:50 -1128.690748* 0.0001 FIRE: 14 16:09:50 -1128.690748* 0.0001 FIRE: 15 16:09:50 -1128.690748* 0.0001 FIRE: 16 16:09:50 -1128.690748* 0.0001 FIRE: 17 16:09:50 -1128.690748* 0.0001 FIRE: 18 16:09:50 -1128.690748* 0.0001 FIRE: 19 16:09:50 -1128.690748* 0.0001 FIRE: 20 16:09:50 -1128.690748* 0.0001 Optimization terminated successfully. Current function value: 0.455973 Iterations: 162 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.45597286855831953 Vacancy Formation Energy (unrelaxed): 0.46048932571147816 Unrelaxed Cell Volume: 15114.617634494129 Relaxed Cell Volume: 15114.50259323171 Relaxation Volume: 0.11504126241925405 Relaxed Cell Vector: [24.724714609955285, -1.6166449648630558e-07, 24.72471410110318, -1.939407938925541e-07, -1.3146671852285732e-07, 24.72471436242992] Unrelaxed Cell Vector: [24.724777288734916, 0.0, 24.724777288734916, 0.0, 0.0, 24.724777288734916] Relaxed Cell: [[ 2.47247146e+01 0.00000000e+00 0.00000000e+00] [-1.61664496e-07 2.47247141e+01 0.00000000e+00] [-1.93940794e-07 -1.31466719e-07 2.47247144e+01]] Unrelaxed Cell: [[24.72477729 0. 0. ] [ 0. 24.72477729 0. ] [ 0. 0. 24.72477729]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.46048932571358137, 0.46048932571602563, 0.46048932571147816] Formation Energy By Size: [0.45599869060953324, 0.4559798454860129, 0.45597286855831953] Relaxation Volume By Size: [0.10190311290807585, 0.11020593797366018, 0.11504126241925405] [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: [0.46048933 0.46048933] Fitting Results: (array([ 4.60489326e-01, -7.25214492e-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: [0.45599869 0.45597985] Fitting Results: (array([0.45595396, 0.00559141]), 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: [0.10190311 0.11020594] Fitting Results: (array([ 0.12161092, -2.46347557]), 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: [0.46048933 0.46048933] Fitting Results: (array([4.60489326e-01, 2.65285139e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.45597985 0.45597287] Fitting Results: (array([0.455961 , 0.00407013]), 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: [0.11020594 0.11504126] Fitting Results: (array([ 0.12326512, -2.8207836 ]), 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: [0.46048933 0.46048933 0.46048933] Fitting Results: (array([4.60489326e-01, 2.55326059e-10]), array([9.48664359e-24]), 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: [0.45599869 0.45597985 0.45597287] Fitting Results: (array([0.45595712, 0.00514984]), array([1.92395416e-12]), 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: [0.10190311 0.11020594 0.11504126] Fitting Results: (array([ 0.12235249, -2.56718923]), array([1.06135899e-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: [0.46048933 0.46048933 0.46048933] Fitting Results: (array([ 4.60489326e-01, 2.07703535e-08, -8.74558466e-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: [0.45599869 0.45597985 0.45597287] Fitting Results: (array([ 0.45596839, -0.00408891, 0.03938492]), 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: [0.10190311 0.11020594 0.11504126] Fitting Results: (array([ 0.12499937, -4.73712541, 9.25046807]), 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: [0.46048933 0.46048933 0.46048933] Fitting Results: (array([ 4.60489326e-01, 1.09175677e-08, -2.05018927e-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: [0.45599869 0.45597985 0.45597287] Fitting Results: (array([4.55966360e-01, 3.48197728e-04, 9.23283396e-02]), 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: [0.10190311 0.11020594 0.11504126] Fitting Results: (array([ 0.1245235 , -3.6949666 , 21.68546889]), 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: [0.46048933 0.46048933 0.46048933] Fitting Results: (array([ 4.60489326e-01, 7.66564982e-09, -6.64378486e-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: [0.45599869 0.45597985 0.45597287] Fitting Results: (array([0.45596504, 0.00181267, 0.29919658]), 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: [0.10190311 0.11020594 0.11504126] Fitting Results: (array([ 0.12421363, -3.35100147, 70.27331166]), 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: [[0.4604893257193831, 0.4604893257037439], [0.4604893257123722], [0.46048932568734796], [0.4604893256918469], [0.4604893256947767]] Formation Energy Fits By Size: [[0.4559539593273312, 0.4559610022875969], [0.4559571166693167], [0.4559683860362627], [0.45596635995902707], [0.4559650406822449]] Relaxation Volume Fits By Size: [[0.12161091745935294, 0.12326512131884677], [0.12235249303281415], [0.12499936730057416], [0.12452349569881825], [0.12421363270617126]] [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" 0.4604893257037439 "source-unit" "eV" "source-std-uncert-value" 4.18290142082272e-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" 3.532111041247845 "source-unit" "angstrom" } "host-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "host-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6483893734919823 "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" 3.532111041247845 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } } { "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" 0.4559610022875969 "source-unit" "eV" "source-std-uncert-value" 8.486248208490124e-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" 3.532111041247845 "source-unit" "angstrom" } "host-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "host-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6483893734919823 "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" 3.532111041247845 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.12326512131884677 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0017733160346903637 } "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" 3.532111041247845 "source-unit" "angstrom" } "host-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "host-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } } ]