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: Ni fcc MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 [3.521391749382019] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Unrelaxed Cell Energy: -1139.2000000009355 Energy of Unrelaxed Cell With Vacancy: -1139.2000000009355 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:25 -1133.150210* 0.0278 FIRE: 1 14:13:25 -1133.150475* 0.0250 FIRE: 2 14:13:25 -1133.150919* 0.0198 FIRE: 3 14:13:25 -1133.151411* 0.0163 FIRE: 4 14:13:25 -1133.151832* 0.0141 FIRE: 5 14:13:25 -1133.152125* 0.0103 FIRE: 6 14:13:25 -1133.152295* 0.0081 FIRE: 7 14:13:25 -1133.152365* 0.0071 FIRE: 8 14:13:25 -1133.152373* 0.0068 FIRE: 9 14:13:25 -1133.152388* 0.0063 FIRE: 10 14:13:25 -1133.152408* 0.0056 FIRE: 11 14:13:25 -1133.152431* 0.0046 FIRE: 12 14:13:25 -1133.152455* 0.0037 FIRE: 13 14:13:25 -1133.152478* 0.0029 FIRE: 14 14:13:25 -1133.152497* 0.0024 FIRE: 15 14:13:25 -1133.152513* 0.0022 FIRE: 16 14:13:25 -1133.152524* 0.0018 FIRE: 17 14:13:25 -1133.152530* 0.0026 FIRE: 18 14:13:25 -1133.152532* 0.0032 FIRE: 19 14:13:25 -1133.152533* 0.0031 FIRE: 20 14:13:25 -1133.152534* 0.0030 FIRE: 21 14:13:25 -1133.152535* 0.0029 FIRE: 22 14:13:25 -1133.152537* 0.0026 FIRE: 23 14:13:25 -1133.152539* 0.0024 FIRE: 24 14:13:25 -1133.152541* 0.0021 FIRE: 25 14:13:25 -1133.152543* 0.0017 FIRE: 26 14:13:25 -1133.152544* 0.0013 FIRE: 27 14:13:25 -1133.152546* 0.0009 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597023 Iterations: 390 Function evaluations: 699 Current VFE: 1.5970232752949869 Energy of Supercell: -1139.2000000009355 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1833360498526 Current Relaxation Volume: 1.4381968582583795 Current Cell: [[ 1.40831505e+01 0.00000000e+00 0.00000000e+00] [-1.58150216e-07 1.40831502e+01 0.00000000e+00] [-1.07509551e-08 1.12781380e-08 1.40831502e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:30 -1133.152977* 0.0020 FIRE: 1 14:13:30 -1133.152978* 0.0019 FIRE: 2 14:13:30 -1133.152979* 0.0015 FIRE: 3 14:13:30 -1133.152981* 0.0011 FIRE: 4 14:13:30 -1133.152982* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597018 Iterations: 150 Function evaluations: 337 Current VFE: 1.5970179071539405 Energy of Supercell: -1139.2000000009355 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2793.1791204622687 Current Relaxation Volume: 1.4424124458423648 Current Cell: [[ 1.40831431e+01 0.00000000e+00 0.00000000e+00] [-1.57325862e-07 1.40831430e+01 0.00000000e+00] [-1.09395728e-08 1.14766587e-08 1.40831435e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:33 -1133.152982* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597018 Iterations: 103 Function evaluations: 251 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:35 -1133.152982* 0.0006 FIRE: 1 14:13:35 -1133.152982* 0.0005 FIRE: 2 14:13:35 -1133.152983* 0.0005 FIRE: 3 14:13:35 -1133.152983* 0.0004 FIRE: 4 14:13:35 -1133.152984* 0.0003 FIRE: 5 14:13:35 -1133.152984* 0.0002 FIRE: 6 14:13:35 -1133.152985* 0.0002 FIRE: 7 14:13:35 -1133.152985* 0.0001 FIRE: 8 14:13:35 -1133.152985* 0.0001 FIRE: 9 14:13:35 -1133.152985* 0.0001 FIRE: 10 14:13:35 -1133.152985* 0.0001 FIRE: 11 14:13:35 -1133.152985* 0.0001 FIRE: 12 14:13:35 -1133.152985* 0.0001 FIRE: 13 14:13:35 -1133.152985* 0.0001 FIRE: 14 14:13:35 -1133.152985* 0.0001 FIRE: 15 14:13:35 -1133.152985* 0.0001 FIRE: 16 14:13:35 -1133.152985* 0.0001 FIRE: 17 14:13:35 -1133.152985* 0.0001 FIRE: 18 14:13:35 -1133.152985* 0.0000 FIRE: 19 14:13:35 -1133.152985* 0.0000 FIRE: 20 14:13:35 -1133.152985* 0.0000 Optimization terminated successfully. Current function value: 1.597015 Iterations: 201 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5970150717719207 Vacancy Formation Energy (unrelaxed): 1.5997896095461783 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2793.1791204622687 Relaxation Volume: 1.4424124458423648 Relaxed Cell Vector: [14.083138262321118, -1.5603310893065368e-07, 14.083138144735951, -1.1111589170461746e-08, 1.1779415398520484e-08, 14.083138180249026] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40831383e+01 0.00000000e+00 0.00000000e+00] [-1.56033109e-07 1.40831381e+01 0.00000000e+00] [-1.11115892e-08 1.17794154e-08 1.40831382e+01]] Unrelaxed Cell: [[14.085567 0. 0. ] [ 0. 14.085567 0. ] [ 0. 0. 14.085567]] Supercell Size: 5 Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Unrelaxed Cell Energy: -2225.0000000019554 Energy of Unrelaxed Cell With Vacancy: -2225.0000000019554 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:39 -2218.950210* 0.0278 FIRE: 1 14:13:39 -2218.950475* 0.0250 FIRE: 2 14:13:39 -2218.950919* 0.0198 FIRE: 3 14:13:39 -2218.951411* 0.0163 FIRE: 4 14:13:39 -2218.951832* 0.0141 FIRE: 5 14:13:39 -2218.952125* 0.0103 FIRE: 6 14:13:39 -2218.952296* 0.0081 FIRE: 7 14:13:39 -2218.952373* 0.0071 FIRE: 8 14:13:39 -2218.952376* 0.0088 FIRE: 9 14:13:39 -2218.952387* 0.0086 FIRE: 10 14:13:39 -2218.952407* 0.0082 FIRE: 11 14:13:39 -2218.952435* 0.0077 FIRE: 12 14:13:39 -2218.952469* 0.0070 FIRE: 13 14:13:39 -2218.952504* 0.0062 FIRE: 14 14:13:39 -2218.952539* 0.0052 FIRE: 15 14:13:39 -2218.952571* 0.0041 FIRE: 16 14:13:39 -2218.952598* 0.0027 FIRE: 17 14:13:39 -2218.952618* 0.0014 FIRE: 18 14:13:39 -2218.952627* 0.0014 FIRE: 19 14:13:39 -2218.952626* 0.0025 FIRE: 20 14:13:39 -2218.952626* 0.0024 FIRE: 21 14:13:39 -2218.952627* 0.0024 FIRE: 22 14:13:39 -2218.952629* 0.0023 FIRE: 23 14:13:39 -2218.952630* 0.0022 FIRE: 24 14:13:39 -2218.952632* 0.0021 FIRE: 25 14:13:39 -2218.952635* 0.0019 FIRE: 26 14:13:39 -2218.952637* 0.0018 FIRE: 27 14:13:39 -2218.952639* 0.0016 FIRE: 28 14:13:39 -2218.952642* 0.0013 FIRE: 29 14:13:39 -2218.952644* 0.0010 FIRE: 30 14:13:39 -2218.952646* 0.0006 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597133 Iterations: 401 Function evaluations: 717 Current VFE: 1.597132718244211 Energy of Supercell: -2225.0000000019554 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.807732780633 Current Relaxation Volume: 1.4374486805254492 Current Cell: [[ 1.76054127e+01 0.00000000e+00 0.00000000e+00] [-7.59065053e-08 1.76054135e+01 0.00000000e+00] [ 6.15095389e-08 -1.49582466e-07 1.76054128e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:48 -2218.952867* 0.0013 FIRE: 1 14:13:48 -2218.952868* 0.0012 FIRE: 2 14:13:48 -2218.952869* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597131 Iterations: 126 Function evaluations: 301 Current VFE: 1.5971314385669757 Energy of Supercell: -2225.0000000019554 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.806811427627 Current Relaxation Volume: 1.43837003353201 Current Cell: [[ 1.76054118e+01 0.00000000e+00 0.00000000e+00] [-7.87569871e-08 1.76054122e+01 0.00000000e+00] [ 6.34940787e-08 -1.50376780e-07 1.76054121e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:53 -2218.952869* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597131 Iterations: 104 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:56 -2218.952869* 0.0009 FIRE: 1 14:13:56 -2218.952869* 0.0009 FIRE: 2 14:13:56 -2218.952870* 0.0007 FIRE: 3 14:13:56 -2218.952870* 0.0005 FIRE: 4 14:13:56 -2218.952871* 0.0003 FIRE: 5 14:13:56 -2218.952872* 0.0003 FIRE: 6 14:13:56 -2218.952873* 0.0002 FIRE: 7 14:13:56 -2218.952874* 0.0002 FIRE: 8 14:13:56 -2218.952874* 0.0002 FIRE: 9 14:13:56 -2218.952875* 0.0002 FIRE: 10 14:13:56 -2218.952875* 0.0001 FIRE: 11 14:13:56 -2218.952875* 0.0001 FIRE: 12 14:13:56 -2218.952875* 0.0001 FIRE: 13 14:13:56 -2218.952875* 0.0001 FIRE: 14 14:13:56 -2218.952875* 0.0001 FIRE: 15 14:13:56 -2218.952875* 0.0001 FIRE: 16 14:13:56 -2218.952875* 0.0001 FIRE: 17 14:13:56 -2218.952875* 0.0001 FIRE: 18 14:13:56 -2218.952875* 0.0001 FIRE: 19 14:13:56 -2218.952875* 0.0000 FIRE: 20 14:13:56 -2218.952875* 0.0000 Optimization terminated successfully. Current function value: 1.597125 Iterations: 163 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5971249279423319 Vacancy Formation Energy (unrelaxed): 1.5997896095464057 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.806811427627 Relaxation Volume: 1.43837003353201 Relaxed Cell Vector: [17.60540782327823, -8.061275311275016e-08, 17.605407108983673, 6.35534685800716e-08, -1.502613073903079e-07, 17.605407688134896] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[ 1.76054078e+01 0.00000000e+00 0.00000000e+00] [-8.06127531e-08 1.76054071e+01 0.00000000e+00] [ 6.35534686e-08 -1.50261307e-07 1.76054077e+01]] Unrelaxed Cell: [[17.60695875 0. 0. ] [ 0. 17.60695875 0. ] [ 0. 0. 17.60695875]] Supercell Size: 6 Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Unrelaxed Cell Energy: -3844.8000000036195 Energy of Unrelaxed Cell With Vacancy: -3844.8000000036195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:02 -3838.750210* 0.0278 FIRE: 1 14:14:02 -3838.750475* 0.0250 FIRE: 2 14:14:02 -3838.750919* 0.0198 FIRE: 3 14:14:02 -3838.751411* 0.0163 FIRE: 4 14:14:02 -3838.751832* 0.0141 FIRE: 5 14:14:02 -3838.752125* 0.0103 FIRE: 6 14:14:02 -3838.752296* 0.0081 FIRE: 7 14:14:02 -3838.752373* 0.0071 FIRE: 8 14:14:02 -3838.752377* 0.0088 FIRE: 9 14:14:02 -3838.752387* 0.0086 FIRE: 10 14:14:02 -3838.752408* 0.0082 FIRE: 11 14:14:02 -3838.752437* 0.0077 FIRE: 12 14:14:02 -3838.752471* 0.0070 FIRE: 13 14:14:02 -3838.752507* 0.0062 FIRE: 14 14:14:02 -3838.752544* 0.0052 FIRE: 15 14:14:02 -3838.752577* 0.0041 FIRE: 16 14:14:02 -3838.752607* 0.0027 FIRE: 17 14:14:02 -3838.752631* 0.0014 FIRE: 18 14:14:02 -3838.752645* 0.0014 FIRE: 19 14:14:02 -3838.752649* 0.0024 FIRE: 20 14:14:02 -3838.752649* 0.0023 FIRE: 21 14:14:02 -3838.752650* 0.0023 FIRE: 22 14:14:02 -3838.752652* 0.0022 FIRE: 23 14:14:02 -3838.752654* 0.0021 FIRE: 24 14:14:02 -3838.752656* 0.0020 FIRE: 25 14:14:02 -3838.752659* 0.0019 FIRE: 26 14:14:02 -3838.752662* 0.0017 FIRE: 27 14:14:02 -3838.752665* 0.0016 FIRE: 28 14:14:02 -3838.752668* 0.0013 FIRE: 29 14:14:02 -3838.752672* 0.0010 FIRE: 30 14:14:02 -3838.752675* 0.0007 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597197 Iterations: 287 Function evaluations: 543 Current VFE: 1.5971974323333598 Energy of Supercell: -3844.8000000036195 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.412229306641 Current Relaxation Volume: 1.435444258248026 Current Cell: [[ 2.11272791e+01 0.00000000e+00 0.00000000e+00] [ 3.35381728e-07 2.11272788e+01 0.00000000e+00] [-9.31268004e-08 3.32886905e-07 2.11272779e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:14 -3838.752803* 0.0011 FIRE: 1 14:14:14 -3838.752803* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597197 Iterations: 124 Function evaluations: 297 Current VFE: 1.5971965843223188 Energy of Supercell: -3844.8000000036195 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.412250190077 Current Relaxation Volume: 1.4354233748126717 Current Cell: [[ 2.11272782e+01 0.00000000e+00 0.00000000e+00] [ 3.42711332e-07 2.11272790e+01 0.00000000e+00] [-9.37154202e-08 3.36318302e-07 2.11272786e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:20 -3838.752803* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.597197 Iterations: 113 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:25 -3838.752803* 0.0010 FIRE: 1 14:14:25 -3838.752804* 0.0009 FIRE: 2 14:14:25 -3838.752806* 0.0007 FIRE: 3 14:14:25 -3838.752808* 0.0005 FIRE: 4 14:14:25 -3838.752810* 0.0004 FIRE: 5 14:14:25 -3838.752813* 0.0004 FIRE: 6 14:14:25 -3838.752816* 0.0003 FIRE: 7 14:14:25 -3838.752819* 0.0003 FIRE: 8 14:14:25 -3838.752822* 0.0002 FIRE: 9 14:14:25 -3838.752824* 0.0002 FIRE: 10 14:14:25 -3838.752826* 0.0001 FIRE: 11 14:14:25 -3838.752827* 0.0001 FIRE: 12 14:14:25 -3838.752827* 0.0002 FIRE: 13 14:14:25 -3838.752827* 0.0002 FIRE: 14 14:14:25 -3838.752827* 0.0001 FIRE: 15 14:14:25 -3838.752827* 0.0001 FIRE: 16 14:14:25 -3838.752827* 0.0001 FIRE: 17 14:14:25 -3838.752827* 0.0001 FIRE: 18 14:14:26 -3838.752827* 0.0001 FIRE: 19 14:14:26 -3838.752827* 0.0001 FIRE: 20 14:14:26 -3838.752827* 0.0001 Optimization terminated successfully. Current function value: 1.597173 Iterations: 171 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5971729149919156 Vacancy Formation Energy (unrelaxed): 1.5997896095450415 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.412250190077 Relaxation Volume: 1.4354233748126717 Relaxed Cell Vector: [21.1272740371475, 3.5142203600871526e-07, 21.127274625736547, -9.637813947549045e-08, 3.3107278398040866e-07, 21.127274175388123] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[ 2.11272740e+01 0.00000000e+00 0.00000000e+00] [ 3.51422036e-07 2.11272746e+01 0.00000000e+00] [-9.63781395e-08 3.31072784e-07 2.11272742e+01]] Unrelaxed Cell: [[21.1283505 0. 0. ] [ 0. 21.1283505 0. ] [ 0. 0. 21.1283505]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5997896095461783, 1.5997896095464057, 1.5997896095450415] Formation Energy By Size: [1.5970150717719207, 1.5971249279423319, 1.5971729149919156] Relaxation Volume By Size: [1.4424124458423648, 1.43837003353201, 1.4354233748126717] [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: [1.59978961 1.59978961] Fitting Results: (array([ 1.59978961e+00, -2.98163185e-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: [1.59701507 1.59712493] Fitting Results: (array([ 1.59724019, -0.01440737]), 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: [1.44241245 1.43837003] Fitting Results: (array([1.43412881, 0.53015243]), 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: [1.59978961 1.59978961] Fitting Results: (array([1.59978961e+00, 4.04825046e-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: [1.59712493 1.59717291] Fitting Results: (array([ 1.59723883, -0.01423792]), 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: [1.43837003 1.43542337] Fitting Results: (array([1.43137577, 0.87428336]), 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: [1.59978961 1.59978961 1.59978961] Fitting Results: (array([1.59978961e+00, 8.06814643e-11]), array([6.55212961e-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: [1.59701507 1.59712493 1.59717291] Fitting Results: (array([ 1.59723959, -0.01436428]), array([9.96000108e-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: [1.44241245 1.43837003 1.43542337] Fitting Results: (array([1.43291799, 0.61766422]), array([4.10789686e-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: [1.59978961 1.59978961 1.59978961] Fitting Results: (array([ 1.59978961e+00, 2.28972827e-09, -7.66903447e-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: [1.59701507 1.59712493 1.59717291] Fitting Results: (array([ 1.59723774, -0.013503 , -0.00299005]), 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: [1.44241245 1.43837003 1.43542337] Fitting Results: (array([ 1.42915145, 2.36679968, -6.07238384]), 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: [1.59978961 1.59978961 1.59978961] Fitting Results: (array([ 1.59978961e+00, 1.24662833e-09, -1.48242911e-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: [1.59701507 1.59712493 1.59717291] Fitting Results: (array([ 1.59723805, -0.01390969, -0.00577979]), 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: [1.44241245 1.43837003 1.43542337] Fitting Results: (array([ 1.42979924, 1.54086738, -11.73795553]), 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: [1.59978961 1.59978961 1.59978961] Fitting Results: (array([ 1.59978961e+00, 9.03988150e-10, -3.95271325e-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: [1.59701507 1.59712493 1.59717291] Fitting Results: (array([ 1.59723826, -0.01404328, -0.0154111 ]), 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: [1.44241245 1.43837003 1.43542337] Fitting Results: (array([ 1.43021659, 1.269563 , -31.29780176]), 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: [[1.5997896095466433, 1.5997896095431672], [1.5997896095451147], [1.5997896095403588], [1.5997896095411768], [1.599789609541703]] Formation Energy Fits By Size: [[1.5972401868752215, 1.5972388312688166], [1.5972395906645926], [1.5972377360106618], [1.5972380549838605], [1.597238260487171]] Relaxation Volume Fits By Size: [[1.43412881405885, 1.4313757666817126], [1.4329179934975826], [1.4291514502577998], [1.429799240298048], [1.4302165888387066]] [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" 1.5997896095431672 "source-unit" "eV" "source-std-uncert-value" 2.36693304032089e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.45000000000361 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } { "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" 1.5972388312688166 "source-unit" "eV" "source-std-uncert-value" 2.3694657460322126e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.45000000000361 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4313757666817126 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006208221267853022 } "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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" [ "Ni" ] } } ]