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_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 [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: -1139.2000000604708 Energy of Unrelaxed Cell With Vacancy: -1139.2000000604708 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:26 -1133.566625* 0.0474 FIRE: 1 14:13:26 -1133.567041* 0.0426 FIRE: 2 14:13:26 -1133.567731* 0.0338 FIRE: 3 14:13:26 -1133.568476* 0.0220 FIRE: 4 14:13:26 -1133.569080* 0.0158 FIRE: 5 14:13:26 -1133.569460* 0.0125 FIRE: 6 14:13:26 -1133.569650* 0.0112 FIRE: 7 14:13:26 -1133.569723* 0.0153 FIRE: 8 14:13:26 -1133.569739* 0.0148 FIRE: 9 14:13:26 -1133.569769* 0.0138 FIRE: 10 14:13:26 -1133.569810* 0.0123 FIRE: 11 14:13:26 -1133.569857* 0.0105 FIRE: 12 14:13:26 -1133.569905* 0.0084 FIRE: 13 14:13:26 -1133.569949* 0.0060 FIRE: 14 14:13:26 -1133.569986* 0.0034 FIRE: 15 14:13:26 -1133.570014* 0.0023 FIRE: 16 14:13:26 -1133.570030* 0.0021 FIRE: 17 14:13:26 -1133.570035* 0.0045 FIRE: 18 14:13:26 -1133.570036* 0.0045 FIRE: 19 14:13:26 -1133.570037* 0.0043 FIRE: 20 14:13:26 -1133.570039* 0.0041 FIRE: 21 14:13:26 -1133.570042* 0.0039 FIRE: 22 14:13:26 -1133.570045* 0.0036 FIRE: 23 14:13:26 -1133.570048* 0.0032 FIRE: 24 14:13:26 -1133.570051* 0.0028 FIRE: 25 14:13:26 -1133.570054* 0.0023 FIRE: 26 14:13:26 -1133.570057* 0.0017 FIRE: 27 14:13:26 -1133.570060* 0.0011 FIRE: 28 14:13:26 -1133.570062* 0.0009 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179284 Iterations: 352 Function evaluations: 644 Current VFE: 1.1792836738072765 Energy of Supercell: -1139.2000000604708 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2792.847390120252 Current Relaxation Volume: 1.7741427878590912 Current Cell: [[1.40825861e+01 0.00000000e+00 0.00000000e+00] [6.68272528e-05 1.40825856e+01 0.00000000e+00] [3.30689192e-05 6.92906778e-05 1.40825854e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:30 -1133.570716* 0.0021 FIRE: 1 14:13:30 -1133.570718* 0.0019 FIRE: 2 14:13:30 -1133.570719* 0.0016 FIRE: 3 14:13:30 -1133.570722* 0.0010 FIRE: 4 14:13:30 -1133.570724* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179276 Iterations: 327 Function evaluations: 604 Current VFE: 1.1792758430269714 Energy of Supercell: -1139.2000000604708 Unrelaxed Cell Volume: 2794.621532908111 Current Relaxed Cell Volume: 2792.842923253658 Current Relaxation Volume: 1.7786096544532484 Current Cell: [[ 1.40825782e+01 0.00000000e+00 0.00000000e+00] [-1.11179352e-07 1.40825780e+01 0.00000000e+00] [ 3.10108067e-07 -1.90954378e-07 1.40825783e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:34 -1133.570724* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179276 Iterations: 115 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:35 -1133.570724* 0.0007 FIRE: 1 14:13:35 -1133.570725* 0.0007 FIRE: 2 14:13:35 -1133.570725* 0.0006 FIRE: 3 14:13:35 -1133.570726* 0.0005 FIRE: 4 14:13:35 -1133.570727* 0.0004 FIRE: 5 14:13:35 -1133.570728* 0.0003 FIRE: 6 14:13:35 -1133.570729* 0.0003 FIRE: 7 14:13:35 -1133.570730* 0.0002 FIRE: 8 14:13:35 -1133.570730* 0.0000 FIRE: 9 14:13:35 -1133.570730* 0.0001 FIRE: 10 14:13:35 -1133.570730* 0.0001 FIRE: 11 14:13:35 -1133.570730* 0.0001 FIRE: 12 14:13:35 -1133.570730* 0.0001 FIRE: 13 14:13:35 -1133.570730* 0.0001 FIRE: 14 14:13:35 -1133.570730* 0.0001 FIRE: 15 14:13:35 -1133.570730* 0.0001 FIRE: 16 14:13:35 -1133.570730* 0.0001 FIRE: 17 14:13:35 -1133.570730* 0.0001 FIRE: 18 14:13:35 -1133.570730* 0.0001 FIRE: 19 14:13:35 -1133.570730* 0.0001 FIRE: 20 14:13:35 -1133.570730* 0.0000 Optimization terminated successfully. Current function value: 1.179270 Iterations: 191 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1792699033960616 Vacancy Formation Energy (unrelaxed): 1.1833755058576116 Unrelaxed Cell Volume: 2794.621532908111 Relaxed Cell Volume: 2792.842923253658 Relaxation Volume: 1.7786096544532484 Relaxed Cell Vector: [14.08257219140562, -1.1040147369954408e-07, 14.082572064182724, 3.1468397176009196e-07, -1.9485016298489019e-07, 14.082572009503437] Unrelaxed Cell Vector: [14.085566997528076, 0.0, 14.085566997528076, 0.0, 0.0, 14.085566997528076] Relaxed Cell: [[ 1.40825722e+01 0.00000000e+00 0.00000000e+00] [-1.10401474e-07 1.40825721e+01 0.00000000e+00] [ 3.14683972e-07 -1.94850163e-07 1.40825720e+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: -2225.0000001181706 Energy of Unrelaxed Cell With Vacancy: -2225.0000001181706 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:38 -2219.366625* 0.0474 FIRE: 1 14:13:38 -2219.367041* 0.0426 FIRE: 2 14:13:38 -2219.367731* 0.0338 FIRE: 3 14:13:38 -2219.368476* 0.0220 FIRE: 4 14:13:38 -2219.369080* 0.0158 FIRE: 5 14:13:38 -2219.369461* 0.0125 FIRE: 6 14:13:38 -2219.369656* 0.0112 FIRE: 7 14:13:38 -2219.369743* 0.0152 FIRE: 8 14:13:38 -2219.369761* 0.0147 FIRE: 9 14:13:38 -2219.369794* 0.0137 FIRE: 10 14:13:38 -2219.369839* 0.0123 FIRE: 11 14:13:38 -2219.369891* 0.0104 FIRE: 12 14:13:38 -2219.369945* 0.0083 FIRE: 13 14:13:38 -2219.369997* 0.0058 FIRE: 14 14:13:38 -2219.370041* 0.0033 FIRE: 15 14:13:38 -2219.370078* 0.0024 FIRE: 16 14:13:38 -2219.370105* 0.0024 FIRE: 17 14:13:38 -2219.370121* 0.0049 FIRE: 18 14:13:38 -2219.370130* 0.0067 FIRE: 19 14:13:38 -2219.370138* 0.0075 FIRE: 20 14:13:38 -2219.370150* 0.0072 FIRE: 21 14:13:38 -2219.370166* 0.0057 FIRE: 22 14:13:38 -2219.370182* 0.0044 FIRE: 23 14:13:38 -2219.370192* 0.0047 FIRE: 24 14:13:38 -2219.370194* 0.0045 FIRE: 25 14:13:38 -2219.370198* 0.0041 FIRE: 26 14:13:38 -2219.370203* 0.0036 FIRE: 27 14:13:38 -2219.370208* 0.0030 FIRE: 28 14:13:38 -2219.370213* 0.0023 FIRE: 29 14:13:38 -2219.370217* 0.0015 FIRE: 30 14:13:38 -2219.370220* 0.0010 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179444 Iterations: 376 Function evaluations: 681 Current VFE: 1.1794440878416026 Energy of Supercell: -2225.0000001181706 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.471178124815 Current Relaxation Volume: 1.7740033363434122 Current Cell: [[1.76050515e+01 0.00000000e+00 0.00000000e+00] [5.50581592e-07 1.76050511e+01 0.00000000e+00] [2.66575470e-08 5.49827733e-07 1.76050505e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:45 -2219.370556* 0.0014 FIRE: 1 14:13:45 -2219.370557* 0.0013 FIRE: 2 14:13:45 -2219.370558* 0.0011 FIRE: 3 14:13:45 -2219.370559* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179441 Iterations: 127 Function evaluations: 301 Current VFE: 1.1794409287390408 Energy of Supercell: -2225.0000001181706 Unrelaxed Cell Volume: 5458.245181461159 Current Relaxed Cell Volume: 5456.469032117461 Current Relaxation Volume: 1.7761493436973979 Current Cell: [[1.76050493e+01 0.00000000e+00 0.00000000e+00] [5.65451254e-07 1.76050484e+01 0.00000000e+00] [2.69328519e-08 5.66603517e-07 1.76050485e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:48 -2219.370559* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179441 Iterations: 122 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:51 -2219.370559* 0.0008 FIRE: 1 14:13:51 -2219.370559* 0.0008 FIRE: 2 14:13:51 -2219.370560* 0.0006 FIRE: 3 14:13:51 -2219.370560* 0.0005 FIRE: 4 14:13:51 -2219.370561* 0.0002 FIRE: 5 14:13:51 -2219.370561* 0.0001 FIRE: 6 14:13:51 -2219.370561* 0.0002 FIRE: 7 14:13:51 -2219.370561* 0.0002 FIRE: 8 14:13:51 -2219.370561* 0.0002 FIRE: 9 14:13:51 -2219.370561* 0.0002 FIRE: 10 14:13:51 -2219.370561* 0.0001 FIRE: 11 14:13:51 -2219.370561* 0.0001 FIRE: 12 14:13:51 -2219.370561* 0.0001 FIRE: 13 14:13:51 -2219.370561* 0.0001 FIRE: 14 14:13:51 -2219.370561* 0.0001 FIRE: 15 14:13:51 -2219.370561* 0.0000 FIRE: 16 14:13:51 -2219.370561* 0.0000 FIRE: 17 14:13:51 -2219.370561* 0.0000 FIRE: 18 14:13:51 -2219.370561* 0.0000 FIRE: 19 14:13:51 -2219.370561* 0.0001 FIRE: 20 14:13:51 -2219.370561* 0.0001 Optimization terminated successfully. Current function value: 1.179439 Iterations: 178 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1794388496414285 Vacancy Formation Energy (unrelaxed): 1.183375505859658 Unrelaxed Cell Volume: 5458.245181461159 Relaxed Cell Volume: 5456.469032117461 Relaxation Volume: 1.7761493436973979 Relaxed Cell Vector: [17.605046427043987, 5.772718253533925e-07, 17.605045756777912, 2.7221568749023114e-08, 5.799303692620771e-07, 17.60504606505748] Unrelaxed Cell Vector: [17.606958746910095, 0.0, 17.606958746910095, 0.0, 0.0, 17.606958746910095] Relaxed Cell: [[1.76050464e+01 0.00000000e+00 0.00000000e+00] [5.77271825e-07 1.76050458e+01 0.00000000e+00] [2.72215687e-08 5.79930369e-07 1.76050461e+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: -3844.8000002043436 Energy of Unrelaxed Cell With Vacancy: -3844.8000002043436 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:55 -3839.166625* 0.0474 FIRE: 1 14:13:55 -3839.167041* 0.0426 FIRE: 2 14:13:55 -3839.167731* 0.0338 FIRE: 3 14:13:55 -3839.168476* 0.0220 FIRE: 4 14:13:55 -3839.169080* 0.0158 FIRE: 5 14:13:55 -3839.169461* 0.0125 FIRE: 6 14:13:55 -3839.169656* 0.0112 FIRE: 7 14:13:55 -3839.169744* 0.0152 FIRE: 8 14:13:55 -3839.169761* 0.0147 FIRE: 9 14:13:55 -3839.169794* 0.0137 FIRE: 10 14:13:55 -3839.169840* 0.0123 FIRE: 11 14:13:55 -3839.169892* 0.0104 FIRE: 12 14:13:55 -3839.169947* 0.0083 FIRE: 13 14:13:55 -3839.169999* 0.0058 FIRE: 14 14:13:55 -3839.170045* 0.0033 FIRE: 15 14:13:55 -3839.170084* 0.0024 FIRE: 16 14:13:55 -3839.170113* 0.0024 FIRE: 17 14:13:55 -3839.170134* 0.0049 FIRE: 18 14:13:55 -3839.170148* 0.0067 FIRE: 19 14:13:55 -3839.170163* 0.0075 FIRE: 20 14:13:55 -3839.170183* 0.0072 FIRE: 21 14:13:55 -3839.170207* 0.0057 FIRE: 22 14:13:55 -3839.170232* 0.0044 FIRE: 23 14:13:55 -3839.170251* 0.0047 FIRE: 24 14:13:55 -3839.170262* 0.0035 FIRE: 25 14:13:55 -3839.170264* 0.0034 FIRE: 26 14:13:55 -3839.170268* 0.0030 FIRE: 27 14:13:55 -3839.170274* 0.0025 FIRE: 28 14:13:55 -3839.170279* 0.0019 FIRE: 29 14:13:55 -3839.170283* 0.0011 FIRE: 30 14:13:55 -3839.170286* 0.0007 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179519 Iterations: 355 Function evaluations: 658 Current VFE: 1.1795193020020633 Energy of Supercell: -3844.8000002043436 Unrelaxed Cell Volume: 9431.84767356489 Current Relaxed Cell Volume: 9430.07310679594 Current Relaxation Volume: 1.7745667689487163 Current Cell: [[ 2.11270232e+01 0.00000000e+00 0.00000000e+00] [-9.38357405e-06 2.11270272e+01 0.00000000e+00] [ 1.78695463e-05 1.35639355e-05 2.11270256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:06 -3839.170481* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.179519 Iterations: 225 Function evaluations: 443 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:12 -3839.170481* 0.0009 FIRE: 1 14:14:12 -3839.170482* 0.0008 FIRE: 2 14:14:12 -3839.170483* 0.0007 FIRE: 3 14:14:12 -3839.170484* 0.0005 FIRE: 4 14:14:12 -3839.170485* 0.0003 FIRE: 5 14:14:12 -3839.170486* 0.0002 FIRE: 6 14:14:12 -3839.170487* 0.0002 FIRE: 7 14:14:12 -3839.170487* 0.0004 FIRE: 8 14:14:12 -3839.170487* 0.0004 FIRE: 9 14:14:12 -3839.170487* 0.0003 FIRE: 10 14:14:13 -3839.170487* 0.0003 FIRE: 11 14:14:13 -3839.170487* 0.0003 FIRE: 12 14:14:13 -3839.170487* 0.0003 FIRE: 13 14:14:13 -3839.170487* 0.0002 FIRE: 14 14:14:13 -3839.170487* 0.0002 FIRE: 15 14:14:13 -3839.170487* 0.0002 FIRE: 16 14:14:13 -3839.170487* 0.0001 FIRE: 17 14:14:13 -3839.170487* 0.0000 FIRE: 18 14:14:13 -3839.170487* 0.0001 FIRE: 19 14:14:13 -3839.170487* 0.0001 FIRE: 20 14:14:13 -3839.170487* 0.0001 Optimization terminated successfully. Current function value: 1.179513 Iterations: 261 Function evaluations: 546 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1795131044818845 Vacancy Formation Energy (unrelaxed): 1.1833755058610222 Unrelaxed Cell Volume: 9431.84767356489 Relaxed Cell Volume: 9430.07310679594 Relaxation Volume: 1.7745667689487163 Relaxed Cell Vector: [21.127024508367537, -1.2255710307132398e-05, 21.127023821868555, 2.9524852058238794e-06, -1.3722796127537002e-07, 21.12702303796656] Unrelaxed Cell Vector: [21.128350496292114, 0.0, 21.128350496292114, 0.0, 0.0, 21.128350496292114] Relaxed Cell: [[ 2.11270245e+01 0.00000000e+00 0.00000000e+00] [-1.22557103e-05 2.11270238e+01 0.00000000e+00] [ 2.95248521e-06 -1.37227961e-07 2.11270230e+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: [1.1833755058576116, 1.183375505859658, 1.1833755058610222] Formation Energy By Size: [1.1792699033960616, 1.1794388496414285, 1.1795131044818845] Relaxation Volume By Size: [1.7786096544532484, 1.7761493436973979, 1.7745667689487163] [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: [1.18337551 1.18337551] Fitting Results: (array([ 1.18337551e+00, -2.68388007e-10]), 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: [1.1792699 1.17943885] Fitting Results: (array([ 1.1796161 , -0.02215688]), 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: [1.77860965 1.77614934] Fitting Results: (array([1.77356803, 0.32266371]), 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: [1.18337551 1.18337551] Fitting Results: (array([ 1.18337551e+00, -4.04825047e-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: [1.17943885 1.1795131 ] Fitting Results: (array([ 1.1796151 , -0.02203166]), 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: [1.77614934 1.77456677] Fitting Results: (array([1.7723929 , 0.46955515]), 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: [1.18337551 1.18337551 1.18337551] Fitting Results: (array([ 1.18337551e+00, -3.03081190e-10]), array([6.45106638e-26]), 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: [1.1792699 1.17943885 1.1795131 ] Fitting Results: (array([ 1.17961566, -0.02212504]), array([5.43975991e-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: [1.77860965 1.77614934 1.77456677] Fitting Results: (array([1.7730512, 0.3600179]), array([7.48453991e-08]), 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: [1.18337551 1.18337551 1.18337551] Fitting Results: (array([ 1.18337551e+00, -9.96234703e-10, 2.40638552e-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: [1.1792699 1.17943885 1.1795131 ] Fitting Results: (array([ 1.17961429, -0.02148853, -0.00220973]), 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: [1.77860965 1.77614934 1.77456677] Fitting Results: (array([ 1.77144346, 1.10663207, -2.59198214]), 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: [1.18337551 1.18337551 1.18337551] Fitting Results: (array([ 1.18337551e+00, -6.68931353e-10, 4.65155810e-09]), 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: [1.1792699 1.17943885 1.1795131 ] Fitting Results: (array([ 1.17961453, -0.02178909, -0.00427142]), 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: [1.77860965 1.77614934 1.77456677] Fitting Results: (array([ 1.77171997, 0.7540849 , -5.01031751]), 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: [1.18337551 1.18337551 1.18337551] Fitting Results: (array([ 1.18337551e+00, -5.61417922e-10, 1.24028024e-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: [1.1792699 1.17943885 1.1795131 ] Fitting Results: (array([ 1.17961468, -0.02188781, -0.01138922]), 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: [1.77860965 1.77614934 1.77456677] Fitting Results: (array([ 1.77189811, 0.63827929, -13.35938987]), 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: [[1.1833755058618043, 1.1833755058628967], [1.1833755058622843], [1.183375505863778], [1.1833755058635214], [1.1833755058633555]] Formation Energy Fits By Size: [[1.1796161047185338, 1.1796151028891046], [1.179615664102916], [1.1796142934640024], [1.179614529193737], [1.179614681066186]] Relaxation Volume Fits By Size: [[1.7735680340519147, 1.7723929025356926], [1.7730511982670125], [1.7714434585292083], [1.7717199661180394], [1.7718981103183344]] [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" 1.1833755058628967 "source-unit" "eV" "source-std-uncert-value" 6.197520178830081e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "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" 4.450000000236392 "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" 1.1796151028891046 "source-unit" "eV" "source-std-uncert-value" 6.25015402715819e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "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" 4.450000000236392 "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" 1.7723929025356926 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002282964819054048 } "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" ] } } ]