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: Ca fcc MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 [5.580486714839936] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.32194686 0. 0. ] [ 0. 22.32194686 0. ] [ 0. 0. 22.32194686]] Unrelaxed Cell Vector: [22.321946859359745, 0.0, 22.321946859359745, 0.0, 0.0, 22.321946859359745] Unrelaxed Cell Energy: -471.0400000038976 Energy of Unrelaxed Cell With Vacancy: -471.0400000038976 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:01 -468.095932* 0.0271 FIRE: 1 16:25:01 -468.096168* 0.0267 FIRE: 2 16:25:01 -468.096626* 0.0259 FIRE: 3 16:25:01 -468.097279* 0.0246 FIRE: 4 16:25:01 -468.098088* 0.0230 FIRE: 5 16:25:01 -468.099006* 0.0211 FIRE: 6 16:25:01 -468.099981* 0.0188 FIRE: 7 16:25:01 -468.100957* 0.0163 FIRE: 8 16:25:01 -468.101976* 0.0133 FIRE: 9 16:25:01 -468.102956* 0.0098 FIRE: 10 16:25:01 -468.103787* 0.0059 FIRE: 11 16:25:01 -468.104353* 0.0053 FIRE: 12 16:25:01 -468.104570* 0.0055 FIRE: 13 16:25:01 -468.104579* 0.0054 FIRE: 14 16:25:01 -468.104596* 0.0053 FIRE: 15 16:25:01 -468.104620* 0.0052 FIRE: 16 16:25:01 -468.104650* 0.0050 FIRE: 17 16:25:01 -468.104685* 0.0048 FIRE: 18 16:25:01 -468.104724* 0.0046 FIRE: 19 16:25:01 -468.104765* 0.0043 FIRE: 20 16:25:01 -468.104810* 0.0040 FIRE: 21 16:25:01 -468.104858* 0.0035 FIRE: 22 16:25:01 -468.104905* 0.0030 FIRE: 23 16:25:01 -468.104948* 0.0024 FIRE: 24 16:25:01 -468.104984* 0.0017 FIRE: 25 16:25:01 -468.105011* 0.0017 FIRE: 26 16:25:01 -468.105032* 0.0020 FIRE: 27 16:25:01 -468.105050* 0.0021 FIRE: 28 16:25:01 -468.105068* 0.0020 FIRE: 29 16:25:01 -468.105088* 0.0015 FIRE: 30 16:25:01 -468.105102* 0.0016 FIRE: 31 16:25:01 -468.105102* 0.0014 FIRE: 32 16:25:01 -468.105103* 0.0014 FIRE: 33 16:25:01 -468.105105* 0.0014 FIRE: 34 16:25:01 -468.105108* 0.0013 FIRE: 35 16:25:01 -468.105111* 0.0012 FIRE: 36 16:25:01 -468.105115* 0.0010 FIRE: 37 16:25:01 -468.105119* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094502 Iterations: 261 Function evaluations: 507 Current VFE: 1.0945016689216231 Energy of Supercell: -471.0400000038976 Unrelaxed Cell Volume: 11122.341095008178 Current Relaxed Cell Volume: 11113.713036855876 Current Relaxation Volume: 8.628058152302401 Current Cell: [[2.23161729e+01 0.00000000e+00 0.00000000e+00] [3.95067840e-05 2.23161730e+01 0.00000000e+00] [4.87034876e-05 3.10661054e-05 2.23161741e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:04 -468.105498* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094502 Iterations: 247 Function evaluations: 471 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:07 -468.105498* 0.0009 FIRE: 1 16:25:07 -468.105499* 0.0009 FIRE: 2 16:25:07 -468.105499* 0.0009 FIRE: 3 16:25:07 -468.105500* 0.0008 FIRE: 4 16:25:07 -468.105501* 0.0008 FIRE: 5 16:25:07 -468.105502* 0.0008 FIRE: 6 16:25:07 -468.105503* 0.0007 FIRE: 7 16:25:07 -468.105504* 0.0007 FIRE: 8 16:25:07 -468.105506* 0.0006 FIRE: 9 16:25:07 -468.105507* 0.0005 FIRE: 10 16:25:07 -468.105508* 0.0004 FIRE: 11 16:25:07 -468.105510* 0.0003 FIRE: 12 16:25:07 -468.105511* 0.0001 FIRE: 13 16:25:07 -468.105511* 0.0001 FIRE: 14 16:25:07 -468.105511* 0.0002 FIRE: 15 16:25:07 -468.105511* 0.0002 FIRE: 16 16:25:07 -468.105511* 0.0001 FIRE: 17 16:25:07 -468.105511* 0.0001 FIRE: 18 16:25:07 -468.105512* 0.0001 FIRE: 19 16:25:07 -468.105512* 0.0001 FIRE: 20 16:25:07 -468.105512* 0.0001 Optimization terminated successfully. Current function value: 1.094488 Iterations: 392 Function evaluations: 740 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0944883630909885 Vacancy Formation Energy (unrelaxed): 1.1040682467959186 Unrelaxed Cell Volume: 11122.341095008178 Relaxed Cell Volume: 11113.713036855876 Relaxation Volume: 8.628058152302401 Relaxed Cell Vector: [22.316163460418075, -4.590678365072333e-07, 22.316163252775162, 2.540742730614695e-07, -4.3490949104085886e-08, 22.316163364231627] Unrelaxed Cell Vector: [22.321946859359745, 0.0, 22.321946859359745, 0.0, 0.0, 22.321946859359745] Relaxed Cell: [[ 2.23161635e+01 0.00000000e+00 0.00000000e+00] [-4.59067837e-07 2.23161633e+01 0.00000000e+00] [ 2.54074273e-07 -4.34909491e-08 2.23161634e+01]] Unrelaxed Cell: [[22.32194686 0. 0. ] [ 0. 22.32194686 0. ] [ 0. 0. 22.32194686]] Supercell Size: 5 Unrelaxed Cell: [[27.90243357 0. 0. ] [ 0. 27.90243357 0. ] [ 0. 0. 27.90243357]] Unrelaxed Cell Vector: [27.90243357419968, 0.0, 27.90243357419968, 0.0, 0.0, 27.90243357419968] Unrelaxed Cell Energy: -920.0000000075961 Energy of Unrelaxed Cell With Vacancy: -920.0000000075961 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:11 -917.055932* 0.0271 FIRE: 1 16:25:11 -917.056168* 0.0267 FIRE: 2 16:25:11 -917.056626* 0.0259 FIRE: 3 16:25:11 -917.057279* 0.0246 FIRE: 4 16:25:11 -917.058088* 0.0230 FIRE: 5 16:25:11 -917.059006* 0.0211 FIRE: 6 16:25:11 -917.059981* 0.0188 FIRE: 7 16:25:11 -917.060957* 0.0163 FIRE: 8 16:25:11 -917.061976* 0.0133 FIRE: 9 16:25:11 -917.062956* 0.0098 FIRE: 10 16:25:11 -917.063787* 0.0059 FIRE: 11 16:25:11 -917.064352* 0.0053 FIRE: 12 16:25:11 -917.064569* 0.0055 FIRE: 13 16:25:11 -917.064577* 0.0054 FIRE: 14 16:25:11 -917.064594* 0.0053 FIRE: 15 16:25:11 -917.064618* 0.0052 FIRE: 16 16:25:11 -917.064649* 0.0050 FIRE: 17 16:25:11 -917.064684* 0.0048 FIRE: 18 16:25:11 -917.064723* 0.0046 FIRE: 19 16:25:11 -917.064764* 0.0043 FIRE: 20 16:25:11 -917.064810* 0.0039 FIRE: 21 16:25:11 -917.064858* 0.0035 FIRE: 22 16:25:11 -917.064906* 0.0030 FIRE: 23 16:25:11 -917.064952* 0.0024 FIRE: 24 16:25:11 -917.064990* 0.0017 FIRE: 25 16:25:11 -917.065022* 0.0017 FIRE: 26 16:25:11 -917.065048* 0.0020 FIRE: 27 16:25:11 -917.065073* 0.0022 FIRE: 28 16:25:11 -917.065101* 0.0020 FIRE: 29 16:25:11 -917.065133* 0.0016 FIRE: 30 16:25:11 -917.065163* 0.0015 FIRE: 31 16:25:11 -917.065179* 0.0013 FIRE: 32 16:25:11 -917.065175* 0.0011 FIRE: 33 16:25:11 -917.065177* 0.0011 FIRE: 34 16:25:11 -917.065181* 0.0010 FIRE: 35 16:25:11 -917.065185* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094621 Iterations: 357 Function evaluations: 673 Current VFE: 1.094620886298685 Energy of Supercell: -920.0000000075961 Unrelaxed Cell Volume: 21723.32245118786 Current Relaxed Cell Volume: 21714.717967986533 Current Relaxation Volume: 8.604483201328549 Current Cell: [[ 2.78987490e+01 0.00000000e+00 0.00000000e+00] [ 1.94336213e-06 2.78987492e+01 0.00000000e+00] [-6.73872522e-07 3.35227556e-06 2.78987491e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:17 -917.065379* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094621 Iterations: 124 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:20 -917.065379* 0.0009 FIRE: 1 16:25:20 -917.065380* 0.0009 FIRE: 2 16:25:20 -917.065381* 0.0009 FIRE: 3 16:25:20 -917.065383* 0.0008 FIRE: 4 16:25:20 -917.065385* 0.0008 FIRE: 5 16:25:20 -917.065388* 0.0007 FIRE: 6 16:25:20 -917.065390* 0.0006 FIRE: 7 16:25:20 -917.065393* 0.0006 FIRE: 8 16:25:20 -917.065396* 0.0006 FIRE: 9 16:25:20 -917.065399* 0.0005 FIRE: 10 16:25:20 -917.065402* 0.0004 FIRE: 11 16:25:20 -917.065404* 0.0003 FIRE: 12 16:25:20 -917.065406* 0.0003 FIRE: 13 16:25:20 -917.065407* 0.0003 FIRE: 14 16:25:20 -917.065408* 0.0002 FIRE: 15 16:25:20 -917.065408* 0.0002 FIRE: 16 16:25:20 -917.065408* 0.0002 FIRE: 17 16:25:20 -917.065408* 0.0002 FIRE: 18 16:25:20 -917.065408* 0.0002 FIRE: 19 16:25:20 -917.065408* 0.0002 FIRE: 20 16:25:20 -917.065408* 0.0001 Optimization terminated successfully. Current function value: 1.094592 Iterations: 190 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0945916717316777 Vacancy Formation Energy (unrelaxed): 1.1040682467956913 Unrelaxed Cell Volume: 21723.32245118786 Relaxed Cell Volume: 21714.717967986533 Relaxation Volume: 8.604483201328549 Relaxed Cell Vector: [27.898742743396785, 1.9922886404938446e-06, 27.8987426448737, -6.821766749084168e-07, 3.303883552987306e-06, 27.898743557504606] Unrelaxed Cell Vector: [27.90243357419968, 0.0, 27.90243357419968, 0.0, 0.0, 27.90243357419968] Relaxed Cell: [[ 2.78987427e+01 0.00000000e+00 0.00000000e+00] [ 1.99228864e-06 2.78987426e+01 0.00000000e+00] [-6.82176675e-07 3.30388355e-06 2.78987436e+01]] Unrelaxed Cell: [[27.90243357 0. 0. ] [ 0. 27.90243357 0. ] [ 0. 0. 27.90243357]] Supercell Size: 6 Unrelaxed Cell: [[33.48292029 0. 0. ] [ 0. 33.48292029 0. ] [ 0. 0. 33.48292029]] Unrelaxed Cell Vector: [33.48292028903962, 0.0, 33.48292028903962, 0.0, 0.0, 33.48292028903962] Unrelaxed Cell Energy: -1589.7600000131781 Energy of Unrelaxed Cell With Vacancy: -1589.7600000131781 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:23 -1586.815932* 0.0271 FIRE: 1 16:25:23 -1586.816168* 0.0267 FIRE: 2 16:25:23 -1586.816626* 0.0259 FIRE: 3 16:25:23 -1586.817279* 0.0246 FIRE: 4 16:25:23 -1586.818088* 0.0230 FIRE: 5 16:25:23 -1586.819006* 0.0211 FIRE: 6 16:25:23 -1586.819981* 0.0188 FIRE: 7 16:25:24 -1586.820957* 0.0163 FIRE: 8 16:25:24 -1586.821976* 0.0133 FIRE: 9 16:25:24 -1586.822956* 0.0098 FIRE: 10 16:25:24 -1586.823787* 0.0059 FIRE: 11 16:25:24 -1586.824352* 0.0053 FIRE: 12 16:25:24 -1586.824568* 0.0055 FIRE: 13 16:25:24 -1586.824577* 0.0054 FIRE: 14 16:25:24 -1586.824594* 0.0053 FIRE: 15 16:25:24 -1586.824618* 0.0052 FIRE: 16 16:25:24 -1586.824648* 0.0050 FIRE: 17 16:25:24 -1586.824684* 0.0048 FIRE: 18 16:25:24 -1586.824723* 0.0046 FIRE: 19 16:25:24 -1586.824764* 0.0043 FIRE: 20 16:25:24 -1586.824809* 0.0039 FIRE: 21 16:25:24 -1586.824857* 0.0035 FIRE: 22 16:25:24 -1586.824906* 0.0030 FIRE: 23 16:25:24 -1586.824951* 0.0024 FIRE: 24 16:25:24 -1586.824990* 0.0017 FIRE: 25 16:25:24 -1586.825021* 0.0017 FIRE: 26 16:25:24 -1586.825048* 0.0020 FIRE: 27 16:25:24 -1586.825074* 0.0022 FIRE: 28 16:25:24 -1586.825104* 0.0020 FIRE: 29 16:25:24 -1586.825138* 0.0016 FIRE: 30 16:25:24 -1586.825171* 0.0015 FIRE: 31 16:25:24 -1586.825193* 0.0013 FIRE: 32 16:25:24 -1586.825196* 0.0011 FIRE: 33 16:25:24 -1586.825198* 0.0011 FIRE: 34 16:25:24 -1586.825202* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094686 Iterations: 391 Function evaluations: 704 Current VFE: 1.0946861940826693 Energy of Supercell: -1589.7600000131781 Unrelaxed Cell Volume: 37537.90119565266 Current Relaxed Cell Volume: 37529.30931602467 Current Relaxation Volume: 8.59187962798751 Current Cell: [[ 3.34803684e+01 0.00000000e+00 0.00000000e+00] [-2.75128270e-07 3.34803637e+01 0.00000000e+00] [-8.83901002e-07 6.85756662e-07 3.34803644e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:35 -1586.825314* 0.0010 FIRE: 1 16:25:35 -1586.825315* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094685 Iterations: 141 Function evaluations: 329 Current VFE: 1.09468533475615 Energy of Supercell: -1589.7600000131781 Unrelaxed Cell Volume: 37537.90119565266 Current Relaxed Cell Volume: 37529.30957711622 Current Relaxation Volume: 8.591618536440365 Current Cell: [[ 3.34803656e+01 0.00000000e+00 0.00000000e+00] [-2.85901779e-07 3.34803645e+01 0.00000000e+00] [-8.96276173e-07 7.03689348e-07 3.34803667e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:40 -1586.825315* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.094685 Iterations: 121 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:44 -1586.825315* 0.0010 FIRE: 1 16:25:44 -1586.825316* 0.0010 FIRE: 2 16:25:44 -1586.825317* 0.0009 FIRE: 3 16:25:44 -1586.825319* 0.0009 FIRE: 4 16:25:44 -1586.825322* 0.0008 FIRE: 5 16:25:44 -1586.825326* 0.0007 FIRE: 6 16:25:44 -1586.825329* 0.0007 FIRE: 7 16:25:44 -1586.825333* 0.0006 FIRE: 8 16:25:44 -1586.825337* 0.0006 FIRE: 9 16:25:44 -1586.825341* 0.0005 FIRE: 10 16:25:44 -1586.825345* 0.0004 FIRE: 11 16:25:44 -1586.825348* 0.0003 FIRE: 12 16:25:44 -1586.825351* 0.0003 FIRE: 13 16:25:44 -1586.825354* 0.0003 FIRE: 14 16:25:44 -1586.825357* 0.0003 FIRE: 15 16:25:44 -1586.825358* 0.0002 FIRE: 16 16:25:44 -1586.825359* 0.0003 FIRE: 17 16:25:44 -1586.825359* 0.0003 FIRE: 18 16:25:44 -1586.825359* 0.0003 FIRE: 19 16:25:44 -1586.825359* 0.0003 FIRE: 20 16:25:44 -1586.825360* 0.0003 Optimization terminated successfully. Current function value: 1.094640 Iterations: 189 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0946402748838864 Vacancy Formation Energy (unrelaxed): 1.104068246797624 Unrelaxed Cell Volume: 37537.90119565266 Relaxed Cell Volume: 37529.30957711622 Relaxation Volume: 8.591618536440365 Relaxed Cell Vector: [33.48036454115049, -2.838850018727953e-07, 33.48036516444062, -9.220553964981395e-07, 7.231953424514063e-07, 33.48036352064166] Unrelaxed Cell Vector: [33.48292028903962, 0.0, 33.48292028903962, 0.0, 0.0, 33.48292028903962] Relaxed Cell: [[ 3.34803645e+01 0.00000000e+00 0.00000000e+00] [-2.83885002e-07 3.34803652e+01 0.00000000e+00] [-9.22055396e-07 7.23195342e-07 3.34803635e+01]] Unrelaxed Cell: [[33.48292029 0. 0. ] [ 0. 33.48292029 0. ] [ 0. 0. 33.48292029]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1040682467959186, 1.1040682467956913, 1.104068246797624] Formation Energy By Size: [1.0944883630909885, 1.0945916717316777, 1.0946402748838864] Relaxation Volume By Size: [8.628058152302401, 8.604483201328549, 8.591618536440365] [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: [1.10406825 1.10406825] Fitting Results: (array([1.10406825e+00, 2.98163059e-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: [1.09448836 1.09459167] Fitting Results: (array([ 1.09470006, -0.01354867]), 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: [8.62805815 8.6044832 ] Fitting Results: (array([8.57974883, 3.09179685]), 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: [1.10406825 1.10406825] Fitting Results: (array([ 1.10406825e+00, -5.73463330e-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: [1.09459167 1.09464027] Fitting Results: (array([ 1.09470704, -0.01442072]), 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: [8.6044832 8.59161854] Fitting Results: (array([8.57394729, 3.81698848]), 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: [1.10406825 1.10406825 1.10406825] Fitting Results: (array([ 1.10406825e+00, -1.23607719e-10]), array([1.26219399e-24]), 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: [1.09448836 1.09459167 1.09464027] Fitting Results: (array([ 1.09470313, -0.01377043]), array([2.6378266e-12]), 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: [8.62805815 8.6044832 8.59161854] Fitting Results: (array([8.57719725, 3.27621158]), array([1.82422207e-06]), 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: [1.10406825 1.10406825 1.10406825] Fitting Results: (array([ 1.10406825e+00, -3.18964006e-09, 1.06441872e-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: [1.09448836 1.09459167 1.09464027] Fitting Results: (array([ 1.09471267, -0.01820281, 0.01538766]), 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: [8.62805815 8.6044832 8.59161854] Fitting Results: (array([ 8.56925996, 6.96218782, -12.79641461]), 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: [1.10406825 1.10406825 1.10406825] Fitting Results: (array([ 1.10406825e+00, -1.74187617e-09, 2.05752797e-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: [1.09448836 1.09459167 1.09464027] Fitting Results: (array([ 1.09471103, -0.01610987, 0.02974444]), 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: [8.62805815 8.6044832 8.59161854] Fitting Results: (array([ 8.57062506, 5.22168978, -24.73554861]), 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: [1.10406825 1.10406825 1.10406825] Fitting Results: (array([ 1.10406825e+00, -1.26631096e-09, 5.48614300e-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: [1.09448836 1.09459167 1.09464027] Fitting Results: (array([ 1.09470997, -0.01542237, 0.07930986]), 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: [8.62805815 8.6044832 8.59161854] Fitting Results: (array([ 8.57150454, 4.6499665 , -65.95427074]), 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: [[1.1040682467954521, 1.104068246800279], [1.1040682467975753], [1.1040682468041783], [1.104068246803043], [1.1040682468023104]] Formation Energy Fits By Size: [[1.094700061125187, 1.094707037455602], [1.0947031293921479], [1.0947126739609696], [1.0947110324355105], [1.094709974857881]] Relaxation Volume Fits By Size: [[8.579748826536303, 8.573947293462089], [8.577197248386408], [8.56925996210411], [8.57062505860585], [8.571504542693992]] [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" 1.104068246800279 "source-unit" "eV" "source-std-uncert-value" 4.5059872263664316e-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" 5.580486714839936 "source-unit" "angstrom" } "host-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "host-c" { "source-value" 5.580486714839936 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.840000000015295 "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" 5.580486714839936 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.580486714839936 "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" [ "Ca" ] } } { "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" 1.094707037455602 "source-unit" "eV" "source-std-uncert-value" 4.541103699736689e-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" 5.580486714839936 "source-unit" "angstrom" } "host-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "host-c" { "source-value" 5.580486714839936 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.840000000015295 "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" 5.580486714839936 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.580486714839936 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.573947293462089 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006138194428753876 } "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" 5.580486714839936 "source-unit" "angstrom" } "host-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "host-c" { "source-value" 5.580486714839936 "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" [ "Ca" ] } } ]