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_Zhakhovsky_2009_Al__MO_519613893196_000 [4.031999975442886] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.1279999 0. 0. ] [ 0. 16.1279999 0. ] [ 0. 0. 16.1279999]] Unrelaxed Cell Vector: [16.127999901771545, 0.0, 16.127999901771545, 0.0, 0.0, 16.127999901771545] Unrelaxed Cell Energy: -860.3377265114302 Energy of Unrelaxed Cell With Vacancy: -860.3377265114302 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:34 -856.221241* 0.0988 FIRE: 1 16:41:34 -856.222427* 0.0946 FIRE: 2 16:41:34 -856.224608* 0.0864 FIRE: 3 16:41:34 -856.227443* 0.0746 FIRE: 4 16:41:35 -856.230499* 0.0598 FIRE: 5 16:41:35 -856.233344* 0.0427 FIRE: 6 16:41:35 -856.235628* 0.0246 FIRE: 7 16:41:35 -856.237162* 0.0184 FIRE: 8 16:41:35 -856.238016* 0.0163 FIRE: 9 16:41:35 -856.238227* 0.0248 FIRE: 10 16:41:35 -856.238280* 0.0242 FIRE: 11 16:41:35 -856.238382* 0.0232 FIRE: 12 16:41:35 -856.238525* 0.0216 FIRE: 13 16:41:35 -856.238700* 0.0195 FIRE: 14 16:41:35 -856.238893* 0.0170 FIRE: 15 16:41:35 -856.239091* 0.0141 FIRE: 16 16:41:35 -856.239281* 0.0109 FIRE: 17 16:41:35 -856.239468* 0.0072 FIRE: 18 16:41:35 -856.239633* 0.0047 FIRE: 19 16:41:35 -856.239757* 0.0044 FIRE: 20 16:41:35 -856.239827* 0.0061 FIRE: 21 16:41:35 -856.239852* 0.0098 FIRE: 22 16:41:35 -856.239856* 0.0096 FIRE: 23 16:41:35 -856.239865* 0.0094 FIRE: 24 16:41:35 -856.239877* 0.0090 FIRE: 25 16:41:35 -856.239892* 0.0086 FIRE: 26 16:41:35 -856.239910* 0.0080 FIRE: 27 16:41:35 -856.239929* 0.0073 FIRE: 28 16:41:35 -856.239949* 0.0066 FIRE: 29 16:41:35 -856.239970* 0.0057 FIRE: 30 16:41:35 -856.239993* 0.0046 FIRE: 31 16:41:35 -856.240016* 0.0033 FIRE: 32 16:41:35 -856.240036* 0.0019 FIRE: 33 16:41:35 -856.240052* 0.0018 FIRE: 34 16:41:35 -856.240064* 0.0022 FIRE: 35 16:41:35 -856.240075* 0.0024 FIRE: 36 16:41:35 -856.240085* 0.0029 FIRE: 37 16:41:35 -856.240096* 0.0032 FIRE: 38 16:41:35 -856.240108* 0.0030 FIRE: 39 16:41:35 -856.240115* 0.0021 FIRE: 40 16:41:35 -856.240113* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735104 Iterations: 277 Function evaluations: 532 Current VFE: 0.7351038644567325 Energy of Supercell: -860.3377265114302 Unrelaxed Cell Volume: 4195.092452500689 Current Relaxed Cell Volume: 4189.609619135165 Current Relaxation Volume: 5.4828333655241295 Current Cell: [[1.61209714e+01 0.00000000e+00 0.00000000e+00] [1.01847258e-04 1.61209702e+01 0.00000000e+00] [2.57977605e-05 3.44379782e-05 1.61209702e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:38 -856.241928* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735104 Iterations: 282 Function evaluations: 542 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -856.241928* 0.0009 FIRE: 1 16:41:41 -856.241929* 0.0008 FIRE: 2 16:41:41 -856.241930* 0.0007 FIRE: 3 16:41:41 -856.241932* 0.0006 FIRE: 4 16:41:41 -856.241933* 0.0005 FIRE: 5 16:41:41 -856.241934* 0.0004 FIRE: 6 16:41:41 -856.241935* 0.0004 FIRE: 7 16:41:41 -856.241935* 0.0004 FIRE: 8 16:41:41 -856.241935* 0.0005 FIRE: 9 16:41:41 -856.241936* 0.0005 FIRE: 10 16:41:41 -856.241936* 0.0004 FIRE: 11 16:41:41 -856.241937* 0.0003 FIRE: 12 16:41:41 -856.241937* 0.0003 FIRE: 13 16:41:41 -856.241937* 0.0003 FIRE: 14 16:41:41 -856.241937* 0.0003 FIRE: 15 16:41:41 -856.241937* 0.0003 FIRE: 16 16:41:41 -856.241937* 0.0003 FIRE: 17 16:41:41 -856.241937* 0.0002 FIRE: 18 16:41:41 -856.241937* 0.0002 FIRE: 19 16:41:41 -856.241937* 0.0001 FIRE: 20 16:41:41 -856.241937* 0.0001 Optimization terminated successfully. Current function value: 0.735095 Iterations: 370 Function evaluations: 705 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7350952205150634 Vacancy Formation Energy (unrelaxed): 0.7557914019257623 Unrelaxed Cell Volume: 4195.092452500689 Relaxed Cell Volume: 4189.609619135165 Relaxation Volume: 5.4828333655241295 Relaxed Cell Vector: [16.12097189068806, -6.348864170351757e-07, 16.12097119306071, 5.905610406796432e-07, -2.1242335407998875e-07, 16.120971853188564] Unrelaxed Cell Vector: [16.127999901771545, 0.0, 16.127999901771545, 0.0, 0.0, 16.127999901771545] Relaxed Cell: [[ 1.61209719e+01 0.00000000e+00 0.00000000e+00] [-6.34886417e-07 1.61209712e+01 0.00000000e+00] [ 5.90561041e-07 -2.12423354e-07 1.61209719e+01]] Unrelaxed Cell: [[16.1279999 0. 0. ] [ 0. 16.1279999 0. ] [ 0. 0. 16.1279999]] Supercell Size: 5 Unrelaxed Cell: [[20.15999988 0. 0. ] [ 0. 20.15999988 0. ] [ 0. 0. 20.15999988]] Unrelaxed Cell Vector: [20.15999987721443, 0.0, 20.15999987721443, 0.0, 0.0, 20.15999987721443] Unrelaxed Cell Energy: -1680.3471220922522 Energy of Unrelaxed Cell With Vacancy: -1680.3471220922522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1676.230636* 0.0988 FIRE: 1 16:41:45 -1676.231822* 0.0946 FIRE: 2 16:41:45 -1676.234005* 0.0864 FIRE: 3 16:41:45 -1676.236841* 0.0746 FIRE: 4 16:41:45 -1676.239900* 0.0598 FIRE: 5 16:41:45 -1676.242749* 0.0427 FIRE: 6 16:41:45 -1676.245041* 0.0246 FIRE: 7 16:41:45 -1676.246587* 0.0184 FIRE: 8 16:41:45 -1676.247460* 0.0164 FIRE: 9 16:41:45 -1676.247702* 0.0248 FIRE: 10 16:41:45 -1676.247756* 0.0242 FIRE: 11 16:41:45 -1676.247860* 0.0231 FIRE: 12 16:41:45 -1676.248007* 0.0215 FIRE: 13 16:41:45 -1676.248186* 0.0194 FIRE: 14 16:41:45 -1676.248385* 0.0169 FIRE: 15 16:41:45 -1676.248590* 0.0141 FIRE: 16 16:41:45 -1676.248789* 0.0109 FIRE: 17 16:41:45 -1676.248987* 0.0072 FIRE: 18 16:41:45 -1676.249167* 0.0048 FIRE: 19 16:41:45 -1676.249310* 0.0045 FIRE: 20 16:41:45 -1676.249407* 0.0061 FIRE: 21 16:41:45 -1676.249466* 0.0098 FIRE: 22 16:41:45 -1676.249513* 0.0124 FIRE: 23 16:41:45 -1676.249575* 0.0133 FIRE: 24 16:41:45 -1676.249668* 0.0123 FIRE: 25 16:41:45 -1676.249780* 0.0093 FIRE: 26 16:41:45 -1676.249870* 0.0044 FIRE: 27 16:41:45 -1676.249891* 0.0026 FIRE: 28 16:41:45 -1676.249897* 0.0025 FIRE: 29 16:41:45 -1676.249908* 0.0024 FIRE: 30 16:41:45 -1676.249922* 0.0021 FIRE: 31 16:41:45 -1676.249937* 0.0018 FIRE: 32 16:41:45 -1676.249951* 0.0014 FIRE: 33 16:41:45 -1676.249962* 0.0011 FIRE: 34 16:41:45 -1676.249970* 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735529 Iterations: 261 Function evaluations: 524 Current VFE: 0.7355290687655724 Energy of Supercell: -1680.3471220922522 Unrelaxed Cell Volume: 8193.539946290415 Current Relaxed Cell Volume: 8188.068260199943 Current Relaxation Volume: 5.471686090471849 Current Cell: [[ 2.01555105e+01 0.00000000e+00 0.00000000e+00] [ 1.14806787e-04 2.01555124e+01 0.00000000e+00] [-5.16206982e-06 2.14044521e-05 2.01555107e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:49 -1676.250899* 0.0011 FIRE: 1 16:41:49 -1676.250900* 0.0010 FIRE: 2 16:41:49 -1676.250901* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735527 Iterations: 261 Function evaluations: 501 Current VFE: 0.7355265287310431 Energy of Supercell: -1680.3471220922522 Unrelaxed Cell Volume: 8193.539946290415 Current Relaxed Cell Volume: 8188.0662277777665 Current Relaxation Volume: 5.473718512648702 Current Cell: [[ 2.01555102e+01 0.00000000e+00 0.00000000e+00] [ 2.46736710e-06 2.01555084e+01 0.00000000e+00] [-9.92143985e-06 -4.90562509e-07 2.01555101e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:53 -1676.250901* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735527 Iterations: 91 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:56 -1676.250901* 0.0009 FIRE: 1 16:41:56 -1676.250902* 0.0008 FIRE: 2 16:41:56 -1676.250903* 0.0007 FIRE: 3 16:41:56 -1676.250905* 0.0007 FIRE: 4 16:41:56 -1676.250907* 0.0006 FIRE: 5 16:41:56 -1676.250909* 0.0005 FIRE: 6 16:41:56 -1676.250911* 0.0005 FIRE: 7 16:41:56 -1676.250913* 0.0004 FIRE: 8 16:41:56 -1676.250914* 0.0005 FIRE: 9 16:41:56 -1676.250915* 0.0006 FIRE: 10 16:41:56 -1676.250915* 0.0006 FIRE: 11 16:41:56 -1676.250915* 0.0005 FIRE: 12 16:41:56 -1676.250916* 0.0005 FIRE: 13 16:41:56 -1676.250916* 0.0004 FIRE: 14 16:41:56 -1676.250916* 0.0004 FIRE: 15 16:41:56 -1676.250916* 0.0004 FIRE: 16 16:41:56 -1676.250916* 0.0003 FIRE: 17 16:41:56 -1676.250916* 0.0003 FIRE: 18 16:41:56 -1676.250916* 0.0002 FIRE: 19 16:41:56 -1676.250917* 0.0001 FIRE: 20 16:41:56 -1676.250917* 0.0001 Optimization terminated successfully. Current function value: 0.735511 Iterations: 148 Function evaluations: 399 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7355111883205154 Vacancy Formation Energy (unrelaxed): 0.7557914019264445 Unrelaxed Cell Volume: 8193.539946290415 Relaxed Cell Volume: 8188.0662277777665 Relaxation Volume: 5.473718512648702 Relaxed Cell Vector: [20.155509493788678, 2.576125853385045e-06, 20.15550898053953, -9.701552934182525e-06, -4.818378221447517e-07, 20.155507782616954] Unrelaxed Cell Vector: [20.15999987721443, 0.0, 20.15999987721443, 0.0, 0.0, 20.15999987721443] Relaxed Cell: [[ 2.01555095e+01 0.00000000e+00 0.00000000e+00] [ 2.57612585e-06 2.01555090e+01 0.00000000e+00] [-9.70155293e-06 -4.81837822e-07 2.01555078e+01]] Unrelaxed Cell: [[20.15999988 0. 0. ] [ 0. 20.15999988 0. ] [ 0. 0. 20.15999988]] Supercell Size: 6 Unrelaxed Cell: [[24.19199985 0. 0. ] [ 0. 24.19199985 0. ] [ 0. 0. 24.19199985]] Unrelaxed Cell Vector: [24.191999852657318, 0.0, 24.191999852657318, 0.0, 0.0, 24.191999852657318] Unrelaxed Cell Energy: -2903.6398269761444 Energy of Unrelaxed Cell With Vacancy: -2903.6398269761444 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2899.523341* 0.0988 FIRE: 1 16:41:59 -2899.524527* 0.0946 FIRE: 2 16:41:59 -2899.526710* 0.0864 FIRE: 3 16:41:59 -2899.529546* 0.0746 FIRE: 4 16:41:59 -2899.532605* 0.0598 FIRE: 5 16:41:59 -2899.535455* 0.0427 FIRE: 6 16:41:59 -2899.537746* 0.0246 FIRE: 7 16:41:59 -2899.539293* 0.0184 FIRE: 8 16:41:59 -2899.540168* 0.0164 FIRE: 9 16:41:59 -2899.540413* 0.0248 FIRE: 10 16:41:59 -2899.540467* 0.0242 FIRE: 11 16:41:59 -2899.540572* 0.0231 FIRE: 12 16:41:59 -2899.540719* 0.0215 FIRE: 13 16:41:59 -2899.540899* 0.0194 FIRE: 14 16:41:59 -2899.541099* 0.0169 FIRE: 15 16:41:59 -2899.541306* 0.0141 FIRE: 16 16:41:59 -2899.541506* 0.0109 FIRE: 17 16:41:59 -2899.541707* 0.0072 FIRE: 18 16:41:59 -2899.541889* 0.0048 FIRE: 19 16:41:59 -2899.542037* 0.0045 FIRE: 20 16:41:59 -2899.542139* 0.0061 FIRE: 21 16:41:59 -2899.542207* 0.0098 FIRE: 22 16:41:59 -2899.542265* 0.0124 FIRE: 23 16:41:59 -2899.542342* 0.0133 FIRE: 24 16:41:59 -2899.542454* 0.0123 FIRE: 25 16:41:59 -2899.542591* 0.0093 FIRE: 26 16:41:59 -2899.542712* 0.0044 FIRE: 27 16:41:59 -2899.542770* 0.0026 FIRE: 28 16:41:59 -2899.542776* 0.0024 FIRE: 29 16:41:59 -2899.542788* 0.0022 FIRE: 30 16:41:59 -2899.542803* 0.0020 FIRE: 31 16:41:59 -2899.542820* 0.0016 FIRE: 32 16:41:59 -2899.542837* 0.0012 FIRE: 33 16:41:59 -2899.542851* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735745 Iterations: 370 Function evaluations: 681 Current VFE: 0.7357445048705813 Energy of Supercell: -2903.6398269761444 Unrelaxed Cell Volume: 14158.437027189822 Current Relaxed Cell Volume: 14152.969005712186 Current Relaxation Volume: 5.4680214776362845 Current Cell: [[ 2.41888856e+01 0.00000000e+00 0.00000000e+00] [ 1.76149405e-06 2.41888826e+01 0.00000000e+00] [-5.63103154e-07 -1.02466786e-06 2.41888872e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:09 -2899.543388* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735745 Iterations: 103 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:13 -2899.543388* 0.0009 FIRE: 1 16:42:13 -2899.543390* 0.0008 FIRE: 2 16:42:13 -2899.543393* 0.0008 FIRE: 3 16:42:13 -2899.543398* 0.0007 FIRE: 4 16:42:13 -2899.543403* 0.0007 FIRE: 5 16:42:13 -2899.543409* 0.0006 FIRE: 6 16:42:13 -2899.543415* 0.0005 FIRE: 7 16:42:13 -2899.543421* 0.0005 FIRE: 8 16:42:13 -2899.543426* 0.0004 FIRE: 9 16:42:13 -2899.543430* 0.0003 FIRE: 10 16:42:13 -2899.543433* 0.0004 FIRE: 11 16:42:13 -2899.543435* 0.0005 FIRE: 12 16:42:13 -2899.543435* 0.0004 FIRE: 13 16:42:13 -2899.543435* 0.0004 FIRE: 14 16:42:13 -2899.543436* 0.0003 FIRE: 15 16:42:13 -2899.543436* 0.0003 FIRE: 16 16:42:13 -2899.543436* 0.0003 FIRE: 17 16:42:13 -2899.543437* 0.0003 FIRE: 18 16:42:13 -2899.543437* 0.0002 FIRE: 19 16:42:13 -2899.543438* 0.0002 FIRE: 20 16:42:13 -2899.543438* 0.0002 Optimization terminated successfully. Current function value: 0.735695 Iterations: 186 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7356948028923398 Vacancy Formation Energy (unrelaxed): 0.755791401937131 Unrelaxed Cell Volume: 14158.437027189822 Relaxed Cell Volume: 14152.969005712186 Relaxation Volume: 5.4680214776362845 Relaxed Cell Vector: [24.188885244353123, 1.7396285371288234e-06, 24.188884447660087, -5.89093563342779e-07, -1.0198097896276266e-06, 24.188884508991535] Unrelaxed Cell Vector: [24.191999852657318, 0.0, 24.191999852657318, 0.0, 0.0, 24.191999852657318] Relaxed Cell: [[ 2.41888852e+01 0.00000000e+00 0.00000000e+00] [ 1.73962854e-06 2.41888844e+01 0.00000000e+00] [-5.89093563e-07 -1.01980979e-06 2.41888845e+01]] Unrelaxed Cell: [[24.19199985 0. 0. ] [ 0. 24.19199985 0. ] [ 0. 0. 24.19199985]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7557914019257623, 0.7557914019264445, 0.755791401937131] Formation Energy By Size: [0.7350952205150634, 0.7355111883205154, 0.7356948028923398] Relaxation Volume By Size: [5.4828333655241295, 5.473718512648702, 5.4680214776362845] [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: [0.7557914 0.7557914] Fitting Results: (array([ 7.55791402e-01, -8.94489443e-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: [0.73509522 0.73551119] Fitting Results: (array([ 0.73594761, -0.05455315]), 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: [5.48283337 5.47371851] Fitting Results: (array([5.46415539, 1.19539054]), 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: [0.7557914 0.7557914] Fitting Results: (array([ 7.55791402e-01, -3.17072580e-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: [0.73551119 0.7356948 ] Fitting Results: (array([ 0.73594702, -0.05447905]), 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: [5.47371851 5.46802148] Fitting Results: (array([5.46019588, 1.69032907]), 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: [0.7557914 0.7557914 0.7557914] Fitting Results: (array([ 7.55791402e-01, -8.73022484e-10]), array([3.29332134e-23]), 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: [0.73509522 0.73551119 0.7356948 ] Fitting Results: (array([ 0.73594735, -0.05453431]), array([1.90493093e-14]), 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: [5.48283337 5.47371851 5.46802148] Fitting Results: (array([5.46241395, 1.32125239]), array([8.49717691e-07]), 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: [0.7557914 0.7557914 0.7557914] Fitting Results: (array([ 7.55791402e-01, -1.65344279e-08, 5.43708978e-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: [0.73509522 0.73551119 0.7356948 ] Fitting Results: (array([ 0.73594654, -0.05415765, -0.00130764]), 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: [5.48283337 5.47371851 5.46802148] Fitting Results: (array([ 5.45699681, 3.83690697, -8.73346894]), 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: [0.7557914 0.7557914 0.7557914] Fitting Results: (array([ 7.55791402e-01, -9.13919700e-09, 1.05099282e-07]), 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: [0.73509522 0.73551119 0.7356948 ] Fitting Results: (array([ 0.73594668, -0.0543355 , -0.00252768]), 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: [5.48283337 5.47371851 5.46802148] Fitting Results: (array([ 5.45792848, 2.64902848, -16.88184951]), 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: [0.7557914 0.7557914 0.7557914] Fitting Results: (array([ 7.55791402e-01, -6.70999246e-09, 2.80234192e-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: [0.73509522 0.73551119 0.7356948 ] Fitting Results: (array([ 0.73594677, -0.05439393, -0.00673975]), 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: [5.48283337 5.47371851 5.46802148] Fitting Results: (array([ 5.45852872, 2.25883109, -45.0133567 ]), 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: [[0.7557914019271597, 0.7557914019518104], [0.7557914019380014], [0.7557914019717268], [0.7557914019659268], [0.7557914019621894]] Formation Energy Fits By Size: [[0.7359476135590219, 0.73594702071078], [0.735947352817835], [0.7359465417208089], [0.7359466812175681], [0.7359467710904668]] Relaxation Volume Fits By Size: [[5.464155388320382, 5.4601958800917565], [5.46241395298747], [5.456996807218296], [5.457928476617117], [5.458528718732331]] [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" 0.7557914019518104 "source-unit" "eV" "source-std-uncert-value" 4.97019782415049e-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" 4.031999975442886 "source-unit" "angstrom" } "host-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "host-c" { "source-value" 4.031999975442886 "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" 3.36069424418623 "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" 4.031999975442886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.031999975442886 "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" 0.73594702071078 "source-unit" "eV" "source-std-uncert-value" 4.970428625894425e-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" 4.031999975442886 "source-unit" "angstrom" } "host-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "host-c" { "source-value" 4.031999975442886 "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" 3.36069424418623 "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" 4.031999975442886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.031999975442886 "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" 5.4601958800917565 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0032687149798224205 } "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" 4.031999975442886 "source-unit" "angstrom" } "host-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "host-c" { "source-value" 4.031999975442886 "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" ] } } ]