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 MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 [4.045353233814239] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.18141294 0. 0. ] [ 0. 16.18141294 0. ] [ 0. 0. 16.18141294]] Unrelaxed Cell Vector: [16.181412935256954, 0.0, 16.181412935256954, 0.0, 0.0, 16.181412935256954] Unrelaxed Cell Energy: -860.1700316966529 Energy of Unrelaxed Cell With Vacancy: -860.1700316966529 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:04 -856.084130* 0.0991 FIRE: 1 16:51:04 -856.087481* 0.0938 FIRE: 2 16:51:04 -856.093625* 0.0834 FIRE: 3 16:51:04 -856.101553* 0.0687 FIRE: 4 16:51:04 -856.110007* 0.0521 FIRE: 5 16:51:04 -856.117721* 0.0405 FIRE: 6 16:51:04 -856.123664* 0.0293 FIRE: 7 16:51:04 -856.127248* 0.0171 FIRE: 8 16:51:04 -856.128487* 0.0264 FIRE: 9 16:51:04 -856.128545* 0.0260 FIRE: 10 16:51:04 -856.128656* 0.0252 FIRE: 11 16:51:04 -856.128815* 0.0240 FIRE: 12 16:51:04 -856.129012* 0.0224 FIRE: 13 16:51:04 -856.129235* 0.0205 FIRE: 14 16:51:04 -856.129472* 0.0183 FIRE: 15 16:51:04 -856.129710* 0.0159 FIRE: 16 16:51:05 -856.129960* 0.0131 FIRE: 17 16:51:05 -856.130207* 0.0098 FIRE: 18 16:51:05 -856.130431* 0.0063 FIRE: 19 16:51:05 -856.130615* 0.0049 FIRE: 20 16:51:05 -856.130752* 0.0062 FIRE: 21 16:51:05 -856.130848* 0.0069 FIRE: 22 16:51:05 -856.130917* 0.0068 FIRE: 23 16:51:05 -856.130972* 0.0069 FIRE: 24 16:51:05 -856.131009* 0.0064 FIRE: 25 16:51:05 -856.131017* 0.0063 FIRE: 26 16:51:05 -856.131033* 0.0060 FIRE: 27 16:51:05 -856.131055* 0.0057 FIRE: 28 16:51:05 -856.131082* 0.0052 FIRE: 29 16:51:05 -856.131111* 0.0046 FIRE: 30 16:51:05 -856.131140* 0.0040 FIRE: 31 16:51:05 -856.131167* 0.0032 FIRE: 32 16:51:05 -856.131191* 0.0024 FIRE: 33 16:51:05 -856.131209* 0.0013 FIRE: 34 16:51:05 -856.131217* 0.0010 FIRE: 35 16:51:05 -856.131214* 0.0016 FIRE: 36 16:51:05 -856.131214* 0.0016 FIRE: 37 16:51:05 -856.131214* 0.0016 FIRE: 38 16:51:05 -856.131215* 0.0015 FIRE: 39 16:51:05 -856.131216* 0.0014 FIRE: 40 16:51:05 -856.131217* 0.0013 FIRE: 41 16:51:05 -856.131217* 0.0012 FIRE: 42 16:51:05 -856.131218* 0.0010 FIRE: 43 16:51:05 -856.131219* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677487 Iterations: 381 Function evaluations: 687 Current VFE: 0.6774868293277905 Energy of Supercell: -860.1700316966529 Unrelaxed Cell Volume: 4236.910816043288 Current Relaxed Cell Volume: 4232.0292368654955 Current Relaxation Volume: 4.881579177792446 Current Cell: [[1.61751961e+01 0.00000000e+00 0.00000000e+00] [6.12163812e-05 1.61751953e+01 0.00000000e+00] [3.82810146e-05 3.44035215e-05 1.61751967e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:13 -856.132506* 0.0013 FIRE: 1 16:51:13 -856.132506* 0.0012 FIRE: 2 16:51:13 -856.132507* 0.0011 FIRE: 3 16:51:13 -856.132508* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677485 Iterations: 280 Function evaluations: 531 Current VFE: 0.6774847584747477 Energy of Supercell: -860.1700316966529 Unrelaxed Cell Volume: 4236.910816043288 Current Relaxed Cell Volume: 4232.027593375051 Current Relaxation Volume: 4.883222668237067 Current Cell: [[ 1.61751942e+01 0.00000000e+00 0.00000000e+00] [ 3.86943240e-07 1.61751940e+01 0.00000000e+00] [ 6.70627426e-08 -2.79839414e-07 1.61751937e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:17 -856.132508* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677485 Iterations: 118 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:18 -856.132508* 0.0009 FIRE: 1 16:51:18 -856.132508* 0.0008 FIRE: 2 16:51:18 -856.132508* 0.0007 FIRE: 3 16:51:18 -856.132509* 0.0006 FIRE: 4 16:51:18 -856.132509* 0.0005 FIRE: 5 16:51:18 -856.132510* 0.0004 FIRE: 6 16:51:19 -856.132510* 0.0002 FIRE: 7 16:51:19 -856.132510* 0.0001 FIRE: 8 16:51:19 -856.132510* 0.0003 FIRE: 9 16:51:19 -856.132510* 0.0003 FIRE: 10 16:51:19 -856.132510* 0.0002 FIRE: 11 16:51:19 -856.132510* 0.0002 FIRE: 12 16:51:19 -856.132510* 0.0002 FIRE: 13 16:51:19 -856.132510* 0.0002 FIRE: 14 16:51:19 -856.132510* 0.0002 FIRE: 15 16:51:19 -856.132510* 0.0001 FIRE: 16 16:51:19 -856.132510* 0.0001 FIRE: 17 16:51:19 -856.132510* 0.0001 FIRE: 18 16:51:19 -856.132510* 0.0000 FIRE: 19 16:51:19 -856.132510* 0.0000 FIRE: 20 16:51:19 -856.132510* 0.0001 Optimization terminated successfully. Current function value: 0.677482 Iterations: 191 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6774824159784885 Vacancy Formation Energy (unrelaxed): 0.7258629399123038 Unrelaxed Cell Volume: 4236.910816043288 Relaxed Cell Volume: 4232.027593375051 Relaxation Volume: 4.883222668237067 Relaxed Cell Vector: [16.175186846698466, 3.981662865592382e-07, 16.175186863237094, 6.591584303603076e-08, -2.855389153529156e-07, 16.175187131357475] Unrelaxed Cell Vector: [16.181412935256954, 0.0, 16.181412935256954, 0.0, 0.0, 16.181412935256954] Relaxed Cell: [[ 1.61751868e+01 0.00000000e+00 0.00000000e+00] [ 3.98166287e-07 1.61751869e+01 0.00000000e+00] [ 6.59158430e-08 -2.85538915e-07 1.61751871e+01]] Unrelaxed Cell: [[16.18141294 0. 0. ] [ 0. 16.18141294 0. ] [ 0. 0. 16.18141294]] Supercell Size: 5 Unrelaxed Cell: [[20.22676617 0. 0. ] [ 0. 20.22676617 0. ] [ 0. 0. 20.22676617]] Unrelaxed Cell Vector: [20.226766169071194, 0.0, 20.226766169071194, 0.0, 0.0, 20.226766169071194] Unrelaxed Cell Energy: -1680.0195931575163 Energy of Unrelaxed Cell With Vacancy: -1680.0195931575163 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:21 -1675.933691* 0.0991 FIRE: 1 16:51:21 -1675.937043* 0.0938 FIRE: 2 16:51:21 -1675.943186* 0.0834 FIRE: 3 16:51:21 -1675.951114* 0.0687 FIRE: 4 16:51:21 -1675.959568* 0.0521 FIRE: 5 16:51:21 -1675.967284* 0.0405 FIRE: 6 16:51:21 -1675.973232* 0.0293 FIRE: 7 16:51:21 -1675.976828* 0.0172 FIRE: 8 16:51:21 -1675.978096* 0.0263 FIRE: 9 16:51:21 -1675.978155* 0.0259 FIRE: 10 16:51:21 -1675.978268* 0.0251 FIRE: 11 16:51:21 -1675.978430* 0.0239 FIRE: 12 16:51:21 -1675.978630* 0.0223 FIRE: 13 16:51:21 -1675.978856* 0.0204 FIRE: 14 16:51:21 -1675.979097* 0.0182 FIRE: 15 16:51:21 -1675.979339* 0.0158 FIRE: 16 16:51:21 -1675.979594* 0.0129 FIRE: 17 16:51:21 -1675.979847* 0.0096 FIRE: 18 16:51:21 -1675.980080* 0.0060 FIRE: 19 16:51:21 -1675.980277* 0.0049 FIRE: 20 16:51:21 -1675.980437* 0.0061 FIRE: 21 16:51:21 -1675.980570* 0.0068 FIRE: 22 16:51:21 -1675.980695* 0.0069 FIRE: 23 16:51:21 -1675.980823* 0.0069 FIRE: 24 16:51:21 -1675.980942* 0.0061 FIRE: 25 16:51:21 -1675.981020* 0.0042 FIRE: 26 16:51:21 -1675.981021* 0.0043 FIRE: 27 16:51:21 -1675.981029* 0.0042 FIRE: 28 16:51:21 -1675.981044* 0.0041 FIRE: 29 16:51:21 -1675.981064* 0.0038 FIRE: 30 16:51:21 -1675.981088* 0.0035 FIRE: 31 16:51:21 -1675.981113* 0.0031 FIRE: 32 16:51:21 -1675.981136* 0.0026 FIRE: 33 16:51:21 -1675.981157* 0.0021 FIRE: 34 16:51:21 -1675.981175* 0.0018 FIRE: 35 16:51:21 -1675.981190* 0.0015 FIRE: 36 16:51:21 -1675.981201* 0.0010 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677694 Iterations: 307 Function evaluations: 593 Current VFE: 0.6776936425092117 Energy of Supercell: -1680.0195931575163 Unrelaxed Cell Volume: 8275.216437584553 Current Relaxed Cell Volume: 8270.337505017438 Current Relaxation Volume: 4.878932567115044 Current Cell: [[2.02227903e+01 0.00000000e+00 0.00000000e+00] [4.07728442e-05 2.02227902e+01 0.00000000e+00] [3.57096575e-05 5.75356355e-05 2.02227903e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:30 -1675.981860* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677694 Iterations: 230 Function evaluations: 457 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:40 -1675.981860* 0.0010 FIRE: 1 16:51:40 -1675.981862* 0.0009 FIRE: 2 16:51:40 -1675.981864* 0.0008 FIRE: 3 16:51:40 -1675.981867* 0.0007 FIRE: 4 16:51:40 -1675.981870* 0.0005 FIRE: 5 16:51:40 -1675.981872* 0.0004 FIRE: 6 16:51:40 -1675.981874* 0.0004 FIRE: 7 16:51:40 -1675.981875* 0.0004 FIRE: 8 16:51:40 -1675.981875* 0.0005 FIRE: 9 16:51:40 -1675.981876* 0.0005 FIRE: 10 16:51:40 -1675.981877* 0.0003 FIRE: 11 16:51:40 -1675.981877* 0.0002 FIRE: 12 16:51:40 -1675.981877* 0.0002 FIRE: 13 16:51:40 -1675.981877* 0.0002 FIRE: 14 16:51:40 -1675.981877* 0.0002 FIRE: 15 16:51:40 -1675.981877* 0.0002 FIRE: 16 16:51:40 -1675.981878* 0.0002 FIRE: 17 16:51:40 -1675.981878* 0.0001 FIRE: 18 16:51:40 -1675.981878* 0.0001 FIRE: 19 16:51:41 -1675.981878* 0.0001 FIRE: 20 16:51:41 -1675.981878* 0.0001 Optimization terminated successfully. Current function value: 0.677676 Iterations: 287 Function evaluations: 586 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6776760357231524 Vacancy Formation Energy (unrelaxed): 0.7258629399125311 Unrelaxed Cell Volume: 8275.216437584553 Relaxed Cell Volume: 8270.337505017438 Relaxation Volume: 4.878932567115044 Relaxed Cell Vector: [20.222790244844578, -5.50778241694561e-07, 20.22279002455911, 5.065012559998101e-07, 1.4449242775497746e-06, 20.222790114482578] Unrelaxed Cell Vector: [20.226766169071194, 0.0, 20.226766169071194, 0.0, 0.0, 20.226766169071194] Relaxed Cell: [[ 2.02227902e+01 0.00000000e+00 0.00000000e+00] [-5.50778242e-07 2.02227900e+01 0.00000000e+00] [ 5.06501256e-07 1.44492428e-06 2.02227901e+01]] Unrelaxed Cell: [[20.22676617 0. 0. ] [ 0. 20.22676617 0. ] [ 0. 0. 20.22676617]] Supercell Size: 6 Unrelaxed Cell: [[24.2721194 0. 0. ] [ 0. 24.2721194 0. ] [ 0. 0. 24.2721194]] Unrelaxed Cell Vector: [24.27211940288543, 0.0, 24.27211940288543, 0.0, 0.0, 24.27211940288543] Unrelaxed Cell Energy: -2903.073856976179 Energy of Unrelaxed Cell With Vacancy: -2903.073856976179 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:54 -2898.987955* 0.0991 FIRE: 1 16:51:54 -2898.991306* 0.0938 FIRE: 2 16:51:54 -2898.997450* 0.0834 FIRE: 3 16:51:54 -2899.005378* 0.0687 FIRE: 4 16:51:54 -2899.013832* 0.0521 FIRE: 5 16:51:54 -2899.021548* 0.0405 FIRE: 6 16:51:54 -2899.027496* 0.0293 FIRE: 7 16:51:54 -2899.031092* 0.0172 FIRE: 8 16:51:54 -2899.032358* 0.0263 FIRE: 9 16:51:54 -2899.032417* 0.0259 FIRE: 10 16:51:54 -2899.032530* 0.0251 FIRE: 11 16:51:54 -2899.032691* 0.0239 FIRE: 12 16:51:54 -2899.032891* 0.0223 FIRE: 13 16:51:54 -2899.033117* 0.0204 FIRE: 14 16:51:54 -2899.033356* 0.0182 FIRE: 15 16:51:54 -2899.033597* 0.0158 FIRE: 16 16:51:54 -2899.033851* 0.0129 FIRE: 17 16:51:54 -2899.034103* 0.0096 FIRE: 18 16:51:54 -2899.034335* 0.0060 FIRE: 19 16:51:54 -2899.034532* 0.0049 FIRE: 20 16:51:54 -2899.034692* 0.0061 FIRE: 21 16:51:54 -2899.034827* 0.0068 FIRE: 22 16:51:54 -2899.034957* 0.0069 FIRE: 23 16:51:54 -2899.035095* 0.0068 FIRE: 24 16:51:54 -2899.035233* 0.0062 FIRE: 25 16:51:54 -2899.035344* 0.0043 FIRE: 26 16:51:54 -2899.035395* 0.0030 FIRE: 27 16:51:54 -2899.035404* 0.0030 FIRE: 28 16:51:54 -2899.035420* 0.0028 FIRE: 29 16:51:54 -2899.035443* 0.0026 FIRE: 30 16:51:54 -2899.035468* 0.0024 FIRE: 31 16:51:54 -2899.035494* 0.0021 FIRE: 32 16:51:54 -2899.035519* 0.0020 FIRE: 33 16:51:54 -2899.035541* 0.0019 FIRE: 34 16:51:54 -2899.035560* 0.0017 FIRE: 35 16:51:55 -2899.035575* 0.0013 FIRE: 36 16:51:55 -2899.035588* 0.0012 FIRE: 37 16:51:55 -2899.035597* 0.0010 FIRE: 38 16:51:55 -2899.035603* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677834 Iterations: 403 Function evaluations: 719 Current VFE: 0.6778337443352029 Energy of Supercell: -2903.073856976179 Unrelaxed Cell Volume: 14299.574004146094 Current Relaxed Cell Volume: 14294.702955546469 Current Relaxation Volume: 4.871048599625283 Current Cell: [[ 2.42693604e+01 0.00000000e+00 0.00000000e+00] [-5.62662769e-07 2.42693651e+01 0.00000000e+00] [ 6.25937023e-07 -2.94195410e-06 2.42693636e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:20 -2899.035984* 0.0010 FIRE: 1 16:52:20 -2899.035986* 0.0010 FIRE: 2 16:52:20 -2899.035989* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677829 Iterations: 154 Function evaluations: 347 Current VFE: 0.6778292715721363 Energy of Supercell: -2903.073856976179 Unrelaxed Cell Volume: 14299.574004146094 Current Relaxed Cell Volume: 14294.703701813965 Current Relaxation Volume: 4.870302332128631 Current Cell: [[ 2.42693634e+01 0.00000000e+00 0.00000000e+00] [-5.53798693e-07 2.42693637e+01 0.00000000e+00] [ 6.51153018e-07 -2.99102607e-06 2.42693634e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:26 -2899.035989* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.677829 Iterations: 106 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:33 -2899.035989* 0.0010 FIRE: 1 16:52:33 -2899.035990* 0.0010 FIRE: 2 16:52:33 -2899.035992* 0.0009 FIRE: 3 16:52:33 -2899.035995* 0.0009 FIRE: 4 16:52:33 -2899.035998* 0.0008 FIRE: 5 16:52:33 -2899.036001* 0.0007 FIRE: 6 16:52:33 -2899.036003* 0.0005 FIRE: 7 16:52:33 -2899.036005* 0.0004 FIRE: 8 16:52:33 -2899.036006* 0.0002 FIRE: 9 16:52:33 -2899.036007* 0.0003 FIRE: 10 16:52:33 -2899.036009* 0.0004 FIRE: 11 16:52:33 -2899.036010* 0.0006 FIRE: 12 16:52:33 -2899.036012* 0.0007 FIRE: 13 16:52:33 -2899.036013* 0.0006 FIRE: 14 16:52:33 -2899.036014* 0.0003 FIRE: 15 16:52:33 -2899.036014* 0.0002 FIRE: 16 16:52:33 -2899.036014* 0.0002 FIRE: 17 16:52:33 -2899.036014* 0.0002 FIRE: 18 16:52:33 -2899.036014* 0.0002 FIRE: 19 16:52:33 -2899.036015* 0.0001 FIRE: 20 16:52:33 -2899.036015* 0.0001 Optimization terminated successfully. Current function value: 0.677803 Iterations: 182 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6778030873811076 Vacancy Formation Energy (unrelaxed): 0.7258629399138954 Unrelaxed Cell Volume: 14299.574004146094 Relaxed Cell Volume: 14294.703701813965 Relaxation Volume: 4.870302332128631 Relaxed Cell Vector: [24.269360376901204, -5.57917275180412e-07, 24.269359660271576, 6.442546616916516e-07, -3.064196567974042e-06, 24.269360113538575] Unrelaxed Cell Vector: [24.27211940288543, 0.0, 24.27211940288543, 0.0, 0.0, 24.27211940288543] Relaxed Cell: [[ 2.42693604e+01 0.00000000e+00 0.00000000e+00] [-5.57917275e-07 2.42693597e+01 0.00000000e+00] [ 6.44254662e-07 -3.06419657e-06 2.42693601e+01]] Unrelaxed Cell: [[24.2721194 0. 0. ] [ 0. 24.2721194 0. ] [ 0. 0. 24.2721194]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7258629399123038, 0.7258629399125311, 0.7258629399138954] Formation Energy By Size: [0.6774824159784885, 0.6776760357231524, 0.6778030873811076] Relaxation Volume By Size: [4.883222668237067, 4.878932567115044, 4.870302332128631] [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: [0.72586294 0.72586294] Fitting Results: (array([ 7.25862940e-01, -2.98163181e-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: [0.67748242 0.67767604] Fitting Results: (array([ 0.67787918, -0.02539275]), 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: [4.88322267 4.87893257] Fitting Results: (array([4.87443148, 0.56263621]), 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: [0.72586294 0.72586294] Fitting Results: (array([ 7.25862940e-01, -4.04778463e-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: [0.67767604 0.67780309] Fitting Results: (array([ 0.67797761, -0.03769665]), 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: [4.87893257 4.87030233] Fitting Results: (array([4.85844761, 2.56061917]), 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: [0.72586294 0.72586294 0.72586294] Fitting Results: (array([ 7.25862940e-01, -1.25176458e-10]), array([4.87653799e-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: [0.67748242 0.67767604 0.67780309] Fitting Results: (array([ 0.67792247, -0.02852161]), array([5.25118334e-10]), 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: [4.88322267 4.87893257 4.87030233] Fitting Results: (array([4.8674016 , 1.07071915]), array([1.38470001e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.72586294 0.72586294 0.72586294] Fitting Results: (array([ 7.25862940e-01, -2.03094206e-09, 6.61614868e-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: [0.67748242 0.67767604 0.67780309] Fitting Results: (array([ 0.67805714, -0.09105936, 0.21710911]), 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: [4.88322267 4.87893257 4.87030233] Fitting Results: (array([ 4.8455335 , 11.22599035, -35.25553401]), 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: [0.72586294 0.72586294 0.72586294] Fitting Results: (array([ 7.25862940e-01, -1.13104985e-09, 1.27890563e-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: [0.67748242 0.67767604 0.67780309] Fitting Results: (array([ 0.67803398, -0.06152937, 0.41967325]), 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: [4.88322267 4.87893257 4.87030233] Fitting Results: (array([ 4.84929449, 6.43072623, -68.14916537]), 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: [0.72586294 0.72586294 0.72586294] Fitting Results: (array([ 7.25862940e-01, -8.35450941e-10, 3.41004316e-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: [0.67748242 0.67767604 0.67780309] Fitting Results: (array([ 0.67801905, -0.05182929, 1.11900663]), 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: [4.88322267 4.87893257 4.87030233] Fitting Results: (array([ 4.85171757, 4.85556549, -181.71129228]), 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: [[0.7258629399127693, 0.7258629399157692], [0.725862939914089], [0.7258629399181932], [0.7258629399174875], [0.7258629399170322]] Formation Energy Fits By Size: [[0.6778791777503403, 0.6779776088892879], [0.677922468849468], [0.6780571360346626], [0.6780339752594468], [0.6780190535793708]] Relaxation Volume Fits By Size: [[4.8744314774132445, 4.858447613740702], [4.867401598107887], [4.8455334987205], [4.849294490186808], [4.851717565878576]] [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" 0.7258629399157692 "source-unit" "eV" "source-std-uncert-value" 2.618419102873315e-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" 4.045353233814239 "source-unit" "angstrom" } "host-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-c" { "source-value" 4.045353233814239 "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" 3.360039186315156 "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" 4.045353233814239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045353233814239 "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" 0.6779776088892879 "source-unit" "eV" "source-std-uncert-value" 8.372680999098142e-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" 4.045353233814239 "source-unit" "angstrom" } "host-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-c" { "source-value" 4.045353233814239 "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" 3.360039186315156 "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" 4.045353233814239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045353233814239 "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" 4.858447613740702 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014258223215715796 } "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" 4.045353233814239 "source-unit" "angstrom" } "host-b" { "source-value" 4.045353233814239 "source-unit" "angstrom" } "host-c" { "source-value" 4.045353233814239 "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" ] } } ]