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_KimSeolJi_2017_PtNi__MO_020840179467_002 [3.917371571063995] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.66948628 0. 0. ] [ 0. 15.66948628 0. ] [ 0. 0. 15.66948628]] Unrelaxed Cell Vector: [15.66948628425598, 0.0, 15.66948628425598, 0.0, 0.0, 15.66948628425598] Unrelaxed Cell Energy: -1477.120000097341 Energy of Unrelaxed Cell With Vacancy: -1477.120000097341 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:25 -1469.392678* 0.0355 FIRE: 1 14:13:25 -1469.393156* 0.0316 FIRE: 2 14:13:25 -1469.393929* 0.0244 FIRE: 3 14:13:25 -1469.394731* 0.0186 FIRE: 4 14:13:25 -1469.395353* 0.0182 FIRE: 5 14:13:25 -1469.395737* 0.0149 FIRE: 6 14:13:25 -1469.395946* 0.0123 FIRE: 7 14:13:25 -1469.396040* 0.0135 FIRE: 8 14:13:25 -1469.396057* 0.0131 FIRE: 9 14:13:25 -1469.396089* 0.0123 FIRE: 10 14:13:25 -1469.396132* 0.0111 FIRE: 11 14:13:25 -1469.396180* 0.0097 FIRE: 12 14:13:25 -1469.396228* 0.0079 FIRE: 13 14:13:25 -1469.396271* 0.0060 FIRE: 14 14:13:25 -1469.396305* 0.0038 FIRE: 15 14:13:25 -1469.396329* 0.0033 FIRE: 16 14:13:25 -1469.396341* 0.0031 FIRE: 17 14:13:25 -1469.396343* 0.0037 FIRE: 18 14:13:25 -1469.396344* 0.0037 FIRE: 19 14:13:25 -1469.396346* 0.0035 FIRE: 20 14:13:25 -1469.396348* 0.0034 FIRE: 21 14:13:25 -1469.396351* 0.0031 FIRE: 22 14:13:25 -1469.396355* 0.0028 FIRE: 23 14:13:25 -1469.396358* 0.0025 FIRE: 24 14:13:25 -1469.396361* 0.0021 FIRE: 25 14:13:25 -1469.396365* 0.0017 FIRE: 26 14:13:25 -1469.396368* 0.0011 FIRE: 27 14:13:25 -1469.396370* 0.0007 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953005 Iterations: 430 Function evaluations: 754 Current VFE: 1.9530051120057124 Energy of Supercell: -1477.120000097341 Unrelaxed Cell Volume: 3847.372848398416 Current Relaxed Cell Volume: 3845.2790218308387 Current Relaxation Volume: 2.0938265675772527 Current Cell: [[ 1.56666431e+01 0.00000000e+00 0.00000000e+00] [ 4.85346032e-08 1.56666435e+01 0.00000000e+00] [-4.81216678e-07 -2.71960345e-08 1.56666430e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:28 -1469.396995* 0.0019 FIRE: 1 14:13:28 -1469.396996* 0.0017 FIRE: 2 14:13:28 -1469.396998* 0.0014 FIRE: 3 14:13:28 -1469.397000* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953000 Iterations: 136 Function evaluations: 315 Current VFE: 1.9530003721124558 Energy of Supercell: -1477.120000097341 Unrelaxed Cell Volume: 3847.372848398416 Current Relaxed Cell Volume: 3845.275770420574 Current Relaxation Volume: 2.0970779778417636 Current Cell: [[ 1.56666386e+01 0.00000000e+00 0.00000000e+00] [ 4.82098242e-08 1.56666388e+01 0.00000000e+00] [-4.93037265e-07 -2.77325006e-08 1.56666390e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:29 -1469.397000* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953000 Iterations: 114 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:30 -1469.397000* 0.0009 FIRE: 1 14:13:30 -1469.397000* 0.0009 FIRE: 2 14:13:30 -1469.397001* 0.0007 FIRE: 3 14:13:30 -1469.397002* 0.0006 FIRE: 4 14:13:30 -1469.397003* 0.0004 FIRE: 5 14:13:30 -1469.397004* 0.0003 FIRE: 6 14:13:30 -1469.397005* 0.0003 FIRE: 7 14:13:30 -1469.397006* 0.0002 FIRE: 8 14:13:30 -1469.397006* 0.0002 FIRE: 9 14:13:30 -1469.397006* 0.0002 FIRE: 10 14:13:30 -1469.397006* 0.0002 FIRE: 11 14:13:30 -1469.397006* 0.0001 FIRE: 12 14:13:30 -1469.397006* 0.0001 FIRE: 13 14:13:30 -1469.397006* 0.0001 FIRE: 14 14:13:30 -1469.397006* 0.0001 FIRE: 15 14:13:30 -1469.397006* 0.0000 FIRE: 16 14:13:30 -1469.397006* 0.0000 FIRE: 17 14:13:30 -1469.397006* 0.0000 FIRE: 18 14:13:30 -1469.397006* 0.0000 FIRE: 19 14:13:30 -1469.397006* 0.0000 FIRE: 20 14:13:30 -1469.397006* 0.0000 Optimization terminated successfully. Current function value: 1.952994 Iterations: 179 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.9529940758864086 Vacancy Formation Energy (unrelaxed): 1.9573216623216467 Unrelaxed Cell Volume: 3847.372848398416 Relaxed Cell Volume: 3845.275770420574 Relaxation Volume: 2.0970779778417636 Relaxed Cell Vector: [15.66663133894778, 4.816419906473505e-08, 15.666631597526926, -4.92396886594394e-07, -2.8442439746801734e-08, 15.666632103241767] Unrelaxed Cell Vector: [15.66948628425598, 0.0, 15.66948628425598, 0.0, 0.0, 15.66948628425598] Relaxed Cell: [[ 1.56666313e+01 0.00000000e+00 0.00000000e+00] [ 4.81641991e-08 1.56666316e+01 0.00000000e+00] [-4.92396887e-07 -2.84424397e-08 1.56666321e+01]] Unrelaxed Cell: [[15.66948628 0. 0. ] [ 0. 15.66948628 0. ] [ 0. 0. 15.66948628]] Supercell Size: 5 Unrelaxed Cell: [[19.58685786 0. 0. ] [ 0. 19.58685786 0. ] [ 0. 0. 19.58685786]] Unrelaxed Cell Vector: [19.586857855319973, 0.0, 19.586857855319973, 0.0, 0.0, 19.586857855319973] Unrelaxed Cell Energy: -2885.0000001901412 Energy of Unrelaxed Cell With Vacancy: -2885.0000001901412 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:32 -2877.272679* 0.0355 FIRE: 1 14:13:32 -2877.273156* 0.0316 FIRE: 2 14:13:32 -2877.273929* 0.0244 FIRE: 3 14:13:32 -2877.274731* 0.0186 FIRE: 4 14:13:32 -2877.275353* 0.0182 FIRE: 5 14:13:32 -2877.275737* 0.0150 FIRE: 6 14:13:32 -2877.275950* 0.0123 FIRE: 7 14:13:32 -2877.276059* 0.0135 FIRE: 8 14:13:32 -2877.276078* 0.0131 FIRE: 9 14:13:32 -2877.276113* 0.0123 FIRE: 10 14:13:32 -2877.276161* 0.0111 FIRE: 11 14:13:32 -2877.276216* 0.0097 FIRE: 12 14:13:32 -2877.276272* 0.0079 FIRE: 13 14:13:32 -2877.276323* 0.0060 FIRE: 14 14:13:32 -2877.276367* 0.0039 FIRE: 15 14:13:32 -2877.276403* 0.0032 FIRE: 16 14:13:32 -2877.276428* 0.0031 FIRE: 17 14:13:32 -2877.276443* 0.0039 FIRE: 18 14:13:32 -2877.276453* 0.0047 FIRE: 19 14:13:32 -2877.276462* 0.0054 FIRE: 20 14:13:32 -2877.276471* 0.0053 FIRE: 21 14:13:32 -2877.276480* 0.0048 FIRE: 22 14:13:32 -2877.276488* 0.0061 FIRE: 23 14:13:32 -2877.276490* 0.0059 FIRE: 24 14:13:32 -2877.276495* 0.0056 FIRE: 25 14:13:32 -2877.276501* 0.0050 FIRE: 26 14:13:32 -2877.276509* 0.0044 FIRE: 27 14:13:32 -2877.276517* 0.0036 FIRE: 28 14:13:32 -2877.276524* 0.0027 FIRE: 29 14:13:32 -2877.276529* 0.0017 FIRE: 30 14:13:32 -2877.276534* 0.0010 FIRE: 31 14:13:32 -2877.276536* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953143 Iterations: 388 Function evaluations: 692 Current VFE: 1.953142880197447 Energy of Supercell: -2885.0000001901412 Unrelaxed Cell Volume: 7514.400094528161 Current Relaxed Cell Volume: 7512.304906687951 Current Relaxation Volume: 2.095187840210201 Current Cell: [[ 1.95850369e+01 0.00000000e+00 0.00000000e+00] [-2.61184165e-07 1.95850377e+01 0.00000000e+00] [-4.45522142e-07 4.59952148e-09 1.95850373e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -2877.276857* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953143 Iterations: 110 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:38 -2877.276857* 0.0009 FIRE: 1 14:13:38 -2877.276858* 0.0008 FIRE: 2 14:13:38 -2877.276858* 0.0006 FIRE: 3 14:13:38 -2877.276859* 0.0005 FIRE: 4 14:13:38 -2877.276859* 0.0004 FIRE: 5 14:13:38 -2877.276859* 0.0003 FIRE: 6 14:13:38 -2877.276859* 0.0003 FIRE: 7 14:13:38 -2877.276859* 0.0002 FIRE: 8 14:13:38 -2877.276859* 0.0002 FIRE: 9 14:13:38 -2877.276859* 0.0002 FIRE: 10 14:13:38 -2877.276859* 0.0001 FIRE: 11 14:13:38 -2877.276859* 0.0001 FIRE: 12 14:13:38 -2877.276859* 0.0001 FIRE: 13 14:13:38 -2877.276859* 0.0001 FIRE: 14 14:13:38 -2877.276859* 0.0001 FIRE: 15 14:13:38 -2877.276859* 0.0001 FIRE: 16 14:13:38 -2877.276859* 0.0001 FIRE: 17 14:13:38 -2877.276859* 0.0001 FIRE: 18 14:13:38 -2877.276859* 0.0001 FIRE: 19 14:13:38 -2877.276859* 0.0001 FIRE: 20 14:13:38 -2877.276859* 0.0001 Optimization terminated successfully. Current function value: 1.953141 Iterations: 169 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.9531408961597663 Vacancy Formation Energy (unrelaxed): 1.9573216623216467 Unrelaxed Cell Volume: 7514.400094528161 Relaxed Cell Volume: 7512.304906687951 Relaxation Volume: 2.095187840210201 Relaxed Cell Vector: [19.585034480354246, -2.642477208387096e-07, 19.58503505601795, -4.516985678549875e-07, 4.6697753016552746e-09, 19.585034550033747] Unrelaxed Cell Vector: [19.586857855319973, 0.0, 19.586857855319973, 0.0, 0.0, 19.586857855319973] Relaxed Cell: [[ 1.95850345e+01 0.00000000e+00 0.00000000e+00] [-2.64247721e-07 1.95850351e+01 0.00000000e+00] [-4.51698568e-07 4.66977530e-09 1.95850346e+01]] Unrelaxed Cell: [[19.58685786 0. 0. ] [ 0. 19.58685786 0. ] [ 0. 0. 19.58685786]] Supercell Size: 6 Unrelaxed Cell: [[23.50422943 0. 0. ] [ 0. 23.50422943 0. ] [ 0. 0. 23.50422943]] Unrelaxed Cell Vector: [23.50422942638397, 0.0, 23.50422942638397, 0.0, 0.0, 23.50422942638397] Unrelaxed Cell Energy: -4985.2800003283455 Energy of Unrelaxed Cell With Vacancy: -4985.2800003283455 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:41 -4977.552679* 0.0355 FIRE: 1 14:13:41 -4977.553156* 0.0316 FIRE: 2 14:13:41 -4977.553929* 0.0244 FIRE: 3 14:13:41 -4977.554732* 0.0186 FIRE: 4 14:13:41 -4977.555353* 0.0182 FIRE: 5 14:13:41 -4977.555737* 0.0150 FIRE: 6 14:13:41 -4977.555951* 0.0123 FIRE: 7 14:13:41 -4977.556059* 0.0135 FIRE: 8 14:13:41 -4977.556078* 0.0131 FIRE: 9 14:13:41 -4977.556113* 0.0123 FIRE: 10 14:13:41 -4977.556161* 0.0111 FIRE: 11 14:13:41 -4977.556217* 0.0097 FIRE: 12 14:13:41 -4977.556273* 0.0079 FIRE: 13 14:13:41 -4977.556326* 0.0060 FIRE: 14 14:13:41 -4977.556371* 0.0039 FIRE: 15 14:13:41 -4977.556408* 0.0032 FIRE: 16 14:13:41 -4977.556437* 0.0032 FIRE: 17 14:13:41 -4977.556457* 0.0039 FIRE: 18 14:13:41 -4977.556474* 0.0047 FIRE: 19 14:13:41 -4977.556491* 0.0054 FIRE: 20 14:13:41 -4977.556510* 0.0053 FIRE: 21 14:13:41 -4977.556529* 0.0047 FIRE: 22 14:13:41 -4977.556546* 0.0061 FIRE: 23 14:13:41 -4977.556561* 0.0061 FIRE: 24 14:13:41 -4977.556574* 0.0042 FIRE: 25 14:13:41 -4977.556579* 0.0035 FIRE: 26 14:13:41 -4977.556582* 0.0032 FIRE: 27 14:13:41 -4977.556585* 0.0028 FIRE: 28 14:13:41 -4977.556590* 0.0021 FIRE: 29 14:13:41 -4977.556594* 0.0013 FIRE: 30 14:13:41 -4977.556598* 0.0005 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953216 Iterations: 382 Function evaluations: 682 Current VFE: 1.9532157578523766 Energy of Supercell: -4985.2800003283455 Unrelaxed Cell Volume: 12984.88336334465 Current Relaxed Cell Volume: 12982.785400391509 Current Relaxation Volume: 2.0979629531411774 Current Cell: [[2.35029641e+01 0.00000000e+00 0.00000000e+00] [7.12403965e-07 2.35029635e+01 0.00000000e+00] [4.34736919e-07 8.04615806e-07 2.35029629e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:48 -4977.556785* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953216 Iterations: 106 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:50 -4977.556785* 0.0005 FIRE: 1 14:13:50 -4977.556785* 0.0005 FIRE: 2 14:13:50 -4977.556786* 0.0004 FIRE: 3 14:13:50 -4977.556788* 0.0004 FIRE: 4 14:13:50 -4977.556790* 0.0003 FIRE: 5 14:13:50 -4977.556791* 0.0003 FIRE: 6 14:13:50 -4977.556792* 0.0003 FIRE: 7 14:13:50 -4977.556793* 0.0003 FIRE: 8 14:13:50 -4977.556793* 0.0003 FIRE: 9 14:13:50 -4977.556794* 0.0002 FIRE: 10 14:13:50 -4977.556794* 0.0002 FIRE: 11 14:13:50 -4977.556794* 0.0002 FIRE: 12 14:13:50 -4977.556794* 0.0002 FIRE: 13 14:13:50 -4977.556794* 0.0002 FIRE: 14 14:13:50 -4977.556794* 0.0001 FIRE: 15 14:13:50 -4977.556794* 0.0001 FIRE: 16 14:13:50 -4977.556794* 0.0001 FIRE: 17 14:13:51 -4977.556794* 0.0001 FIRE: 18 14:13:51 -4977.556794* 0.0001 FIRE: 19 14:13:51 -4977.556794* 0.0000 FIRE: 20 14:13:51 -4977.556794* 0.0000 Optimization terminated successfully. Current function value: 1.953206 Iterations: 181 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.9532060571109469 Vacancy Formation Energy (unrelaxed): 1.957321662319373 Unrelaxed Cell Volume: 12984.88336334465 Relaxed Cell Volume: 12982.785400391509 Relaxation Volume: 2.0979629531411774 Relaxed Cell Vector: [23.50296343490077, 6.971369952379262e-07, 23.502965169145988, 4.420592581016079e-07, 8.248762243878205e-07, 23.502963953162762] Unrelaxed Cell Vector: [23.50422942638397, 0.0, 23.50422942638397, 0.0, 0.0, 23.50422942638397] Relaxed Cell: [[2.35029634e+01 0.00000000e+00 0.00000000e+00] [6.97136995e-07 2.35029652e+01 0.00000000e+00] [4.42059258e-07 8.24876224e-07 2.35029640e+01]] Unrelaxed Cell: [[23.50422943 0. 0. ] [ 0. 23.50422943 0. ] [ 0. 0. 23.50422943]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9573216623216467, 1.9573216623216467, 1.957321662319373] Formation Energy By Size: [1.9529940758864086, 1.9531408961597663, 1.9532060571109469] Relaxation Volume By Size: [2.0970779778417636, 2.095187840210201, 2.0979629531411774] [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: [1.95732166 1.95732166] Fitting Results: (array([ 1.95732166e+00, -1.05028672e-17]), 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: [1.95299408 1.9531409 ] Fitting Results: (array([ 1.95329494, -0.01925512]), 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: [2.09707798 2.09518784] Fitting Results: (array([2.09320474, 0.2478869 ]), 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: [1.95732166 1.95732166] Fitting Results: (array([1.95732166e+00, 6.74553132e-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: [1.9531409 1.95320606] Fitting Results: (array([ 1.95329556, -0.01933347]), 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: [2.09518784 2.09796295] Fitting Results: (array([ 2.10177492, -0.82338516]), 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: [1.95732166 1.95732166 1.95732166] Fitting Results: (array([1.95732166e+00, 1.71592143e-10]), array([1.57846322e-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: [1.95299408 1.9531409 1.95320606] Fitting Results: (array([ 1.95329521, -0.01927504]), array([2.12943112e-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: [2.09707798 2.09518784 2.09796295] Fitting Results: (array([ 2.096974 , -0.02453537]), array([3.9808122e-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: [1.95732166 1.95732166 1.95732166] Fitting Results: (array([ 1.95732166e+00, 3.60030340e-09, -1.19032809e-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: [1.95299408 1.9531409 1.95320606] Fitting Results: (array([ 1.95329607e+00, -1.96732829e-02, 1.38255128e-03]), 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: [2.09707798 2.09518784 2.09796295] Fitting Results: (array([ 2.10869917, -5.46955592, 18.90319849]), 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: [1.95732166 1.95732166 1.95732166] Fitting Results: (array([ 1.95732166e+00, 1.98128451e-09, -2.30091157e-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: [1.95299408 1.9531409 1.95320606] Fitting Results: (array([ 1.95329592, -0.01948524, 0.00267248]), 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: [2.09707798 2.09518784 2.09796295] Fitting Results: (array([ 2.10668261, -2.89844667, 36.53999965]), 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: [1.95732166 1.95732166 1.95732166] Fitting Results: (array([ 1.95732166e+00, 1.44946497e-09, -6.13509517e-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: [1.95299408 1.9531409 1.95320606] Fitting Results: (array([ 1.95329583, -0.01942347, 0.00712584]), 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: [2.09707798 2.09518784 2.09796295] Fitting Results: (array([ 2.10538342, -2.05388207, 97.42937452]), 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: [[1.9573216623216456, 1.9573216623162502], [1.9573216623192726], [1.9573216623118905], [1.9573216623131604], [1.957321662313977]] Formation Energy Fits By Size: [[1.9532949371023043, 1.9532955639120197], [1.9532952127801213], [1.953296070341059], [1.9532959228531905], [1.9532958278318973]] Relaxation Volume Fits By Size: [[2.0932047449902, 2.1017749214529586], [2.0969740029989703], [2.108699169985782], [2.1066826137136885], [2.1053834168056973]] [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" 1.9573216623162502 "source-unit" "eV" "source-std-uncert-value" 9.70074142969777e-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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" 5.770000000380067 "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" 3.917371571063995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371571063995 "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" 1.9532955639120197 "source-unit" "eV" "source-std-uncert-value" 9.713951547003355e-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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" 5.770000000380067 "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" 3.917371571063995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371571063995 "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" 2.1017749214529586 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0070164597641018235 } "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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" ] } } ]