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: Zr hcp EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 [3.2202993636700463, 5.215205967575602] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.10149682 0. 0. ] [-8.05074841 13.94430528 0. ] [ 0. 0. 26.07602984]] Unrelaxed Cell Vector: [16.10149681835023, -8.050748409175116, 13.944305283645612, 0.0, 0.0, 26.07602983787801] Unrelaxed Cell Energy: -1617.3164734060103 Energy of Unrelaxed Cell With Vacancy: -1617.3164734060103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:06 -1608.537121* 0.1720 FIRE: 1 15:49:06 -1608.540522* 0.1634 FIRE: 2 15:49:06 -1608.546659* 0.1467 FIRE: 3 15:49:06 -1608.554348* 0.1229 FIRE: 4 15:49:06 -1608.562154* 0.0933 FIRE: 5 15:49:06 -1608.568715* 0.0599 FIRE: 6 15:49:06 -1608.573067* 0.0266 FIRE: 7 15:49:06 -1608.574929* 0.0270 FIRE: 8 15:49:06 -1608.574714* 0.0382 FIRE: 9 15:49:06 -1608.574809* 0.0374 FIRE: 10 15:49:06 -1608.574991* 0.0358 FIRE: 11 15:49:06 -1608.575245* 0.0335 FIRE: 12 15:49:06 -1608.575551* 0.0305 FIRE: 13 15:49:06 -1608.575882* 0.0269 FIRE: 14 15:49:06 -1608.576213* 0.0227 FIRE: 15 15:49:06 -1608.576517* 0.0181 FIRE: 16 15:49:06 -1608.576796* 0.0127 FIRE: 17 15:49:06 -1608.577007* 0.0064 FIRE: 18 15:49:06 -1608.577109* 0.0057 FIRE: 19 15:49:06 -1608.577090* 0.0071 FIRE: 20 15:49:06 -1608.577094* 0.0070 FIRE: 21 15:49:06 -1608.577100* 0.0068 FIRE: 22 15:49:06 -1608.577110* 0.0066 FIRE: 23 15:49:06 -1608.577121* 0.0062 FIRE: 24 15:49:06 -1608.577135* 0.0058 FIRE: 25 15:49:06 -1608.577150* 0.0053 FIRE: 26 15:49:06 -1608.577166* 0.0048 FIRE: 27 15:49:06 -1608.577184* 0.0041 FIRE: 28 15:49:06 -1608.577202* 0.0033 FIRE: 29 15:49:06 -1608.577220* 0.0026 FIRE: 30 15:49:06 -1608.577236* 0.0020 FIRE: 31 15:49:06 -1608.577248* 0.0019 FIRE: 32 15:49:06 -1608.577255* 0.0018 FIRE: 33 15:49:06 -1608.577260* 0.0027 FIRE: 34 15:49:06 -1608.577263* 0.0033 FIRE: 35 15:49:06 -1608.577268* 0.0035 FIRE: 36 15:49:06 -1608.577277* 0.0032 FIRE: 37 15:49:06 -1608.577290* 0.0024 FIRE: 38 15:49:06 -1608.577300* 0.0015 FIRE: 39 15:49:06 -1608.577301* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269843 Iterations: 284 Function evaluations: 545 Current VFE: 2.269842919355824 Energy of Supercell: -1617.3164734060103 Unrelaxed Cell Volume: 5854.699403676201 Current Relaxed Cell Volume: 5853.610862979837 Current Relaxation Volume: 1.0885406963634523 Current Cell: [[ 1.61006650e+01 0.00000000e+00 0.00000000e+00] [-8.05033419e+00 1.39435861e+01 0.00000000e+00] [ 1.14843580e-04 3.52041482e-05 2.60738735e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:09 -1608.577365* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269843 Iterations: 194 Function evaluations: 409 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:11 -1608.577365* 0.0009 FIRE: 1 15:49:11 -1608.577365* 0.0008 FIRE: 2 15:49:11 -1608.577366* 0.0007 FIRE: 3 15:49:11 -1608.577366* 0.0006 FIRE: 4 15:49:11 -1608.577367* 0.0006 FIRE: 5 15:49:11 -1608.577368* 0.0005 FIRE: 6 15:49:11 -1608.577368* 0.0004 FIRE: 7 15:49:11 -1608.577369* 0.0003 FIRE: 8 15:49:11 -1608.577369* 0.0004 FIRE: 9 15:49:11 -1608.577369* 0.0004 FIRE: 10 15:49:11 -1608.577369* 0.0003 FIRE: 11 15:49:11 -1608.577369* 0.0002 FIRE: 12 15:49:11 -1608.577369* 0.0002 FIRE: 13 15:49:11 -1608.577369* 0.0002 FIRE: 14 15:49:11 -1608.577369* 0.0002 FIRE: 15 15:49:11 -1608.577369* 0.0002 FIRE: 16 15:49:11 -1608.577370* 0.0002 FIRE: 17 15:49:11 -1608.577370* 0.0002 FIRE: 18 15:49:11 -1608.577370* 0.0001 FIRE: 19 15:49:11 -1608.577370* 0.0001 FIRE: 20 15:49:11 -1608.577370* 0.0001 Optimization terminated successfully. Current function value: 2.269838 Iterations: 362 Function evaluations: 701 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.269837800858795 Vacancy Formation Energy (unrelaxed): 2.3100869376348783 Unrelaxed Cell Volume: 5854.699403676201 Relaxed Cell Volume: 5853.610862979837 Relaxation Volume: 1.0885406963634523 Relaxed Cell Vector: [16.100661812191834, -8.050331870530432, 13.943582529786926, -4.402648778967438e-07, -3.1559123289183014e-06, 26.073885037055067] Unrelaxed Cell Vector: [16.10149681835023, -8.050748409175116, 13.944305283645612, 0.0, 0.0, 26.07602983787801] Relaxed Cell: [[ 1.61006618e+01 0.00000000e+00 0.00000000e+00] [-8.05033187e+00 1.39435825e+01 0.00000000e+00] [-4.40264878e-07 -3.15591233e-06 2.60738850e+01]] Unrelaxed Cell: [[16.10149682 0. 0. ] [-8.05074841 13.94430528 0. ] [ 0. 0. 26.07602984]] Supercell Size: 6 Unrelaxed Cell: [[19.32179618 0. 0. ] [-9.66089809 16.73316634 0. ] [ 0. 0. 31.29123581]] Unrelaxed Cell Vector: [19.32179618202028, -9.66089809101014, 16.733166340374737, 0.0, 0.0, 31.29123580545361] Unrelaxed Cell Energy: -2794.7228660454916 Energy of Unrelaxed Cell With Vacancy: -2794.7228660454916 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:15 -2785.943513* 0.1720 FIRE: 1 15:49:15 -2785.946915* 0.1634 FIRE: 2 15:49:15 -2785.953053* 0.1467 FIRE: 3 15:49:15 -2785.960746* 0.1229 FIRE: 4 15:49:15 -2785.968560* 0.0933 FIRE: 5 15:49:15 -2785.975132* 0.0599 FIRE: 6 15:49:15 -2785.979500* 0.0266 FIRE: 7 15:49:15 -2785.981402* 0.0271 FIRE: 8 15:49:15 -2785.981295* 0.0379 FIRE: 9 15:49:15 -2785.981397* 0.0371 FIRE: 10 15:49:15 -2785.981594* 0.0355 FIRE: 11 15:49:15 -2785.981868* 0.0332 FIRE: 12 15:49:15 -2785.982199* 0.0301 FIRE: 13 15:49:15 -2785.982560* 0.0264 FIRE: 14 15:49:15 -2785.982924* 0.0221 FIRE: 15 15:49:15 -2785.983261* 0.0174 FIRE: 16 15:49:15 -2785.983576* 0.0119 FIRE: 17 15:49:15 -2785.983822* 0.0075 FIRE: 18 15:49:15 -2785.983954* 0.0056 FIRE: 19 15:49:15 -2785.983952* 0.0080 FIRE: 20 15:49:15 -2785.983955* 0.0079 FIRE: 21 15:49:15 -2785.983961* 0.0077 FIRE: 22 15:49:15 -2785.983971* 0.0074 FIRE: 23 15:49:15 -2785.983982* 0.0071 FIRE: 24 15:49:15 -2785.983996* 0.0067 FIRE: 25 15:49:15 -2785.984011* 0.0062 FIRE: 26 15:49:15 -2785.984027* 0.0056 FIRE: 27 15:49:15 -2785.984045* 0.0049 FIRE: 28 15:49:15 -2785.984065* 0.0041 FIRE: 29 15:49:15 -2785.984084* 0.0031 FIRE: 30 15:49:15 -2785.984102* 0.0023 FIRE: 31 15:49:15 -2785.984118* 0.0021 FIRE: 32 15:49:15 -2785.984129* 0.0019 FIRE: 33 15:49:15 -2785.984137* 0.0026 FIRE: 34 15:49:15 -2785.984143* 0.0031 FIRE: 35 15:49:15 -2785.984151* 0.0033 FIRE: 36 15:49:15 -2785.984161* 0.0032 FIRE: 37 15:49:15 -2785.984174* 0.0025 FIRE: 38 15:49:15 -2785.984185* 0.0016 FIRE: 39 15:49:15 -2785.984188* 0.0013 FIRE: 40 15:49:15 -2785.984188* 0.0013 FIRE: 41 15:49:15 -2785.984189* 0.0012 FIRE: 42 15:49:15 -2785.984190* 0.0011 FIRE: 43 15:49:15 -2785.984191* 0.0011 FIRE: 44 15:49:15 -2785.984192* 0.0010 FIRE: 45 15:49:15 -2785.984193* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 237 Function evaluations: 475 Current VFE: 2.2693691020454025 Energy of Supercell: -2794.7228660454916 Unrelaxed Cell Volume: 10116.920569552465 Current Relaxed Cell Volume: 10115.818832235378 Current Relaxation Volume: 1.1017373170870997 Current Cell: [[ 1.93211991e+01 0.00000000e+00 0.00000000e+00] [-9.66059898e+00 1.67326479e+01 0.00000000e+00] [ 4.97718958e-05 4.64778068e-05 3.12897645e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:19 -2785.984231* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 255 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:23 -2785.984231* 0.0009 FIRE: 1 15:49:23 -2785.984231* 0.0009 FIRE: 2 15:49:23 -2785.984232* 0.0009 FIRE: 3 15:49:23 -2785.984233* 0.0008 FIRE: 4 15:49:23 -2785.984233* 0.0007 FIRE: 5 15:49:23 -2785.984234* 0.0006 FIRE: 6 15:49:23 -2785.984235* 0.0005 FIRE: 7 15:49:23 -2785.984236* 0.0004 FIRE: 8 15:49:23 -2785.984236* 0.0002 FIRE: 9 15:49:23 -2785.984236* 0.0001 FIRE: 10 15:49:23 -2785.984236* 0.0002 FIRE: 11 15:49:23 -2785.984236* 0.0002 FIRE: 12 15:49:23 -2785.984236* 0.0002 FIRE: 13 15:49:23 -2785.984236* 0.0002 FIRE: 14 15:49:23 -2785.984236* 0.0002 FIRE: 15 15:49:23 -2785.984237* 0.0001 FIRE: 16 15:49:23 -2785.984237* 0.0001 FIRE: 17 15:49:23 -2785.984237* 0.0001 FIRE: 18 15:49:23 -2785.984237* 0.0001 FIRE: 19 15:49:23 -2785.984237* 0.0001 FIRE: 20 15:49:23 -2785.984237* 0.0001 Optimization terminated successfully. Current function value: 2.269364 Iterations: 357 Function evaluations: 691 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.269363529900602 Vacancy Formation Energy (unrelaxed): 2.310086937646247 Unrelaxed Cell Volume: 10116.920569552465 Relaxed Cell Volume: 10115.818832235378 Relaxation Volume: 1.1017373170870997 Relaxed Cell Vector: [19.321200290099668, -9.660600533515428, 16.73265105641601, 1.5175917764071009e-06, 1.0897263789963514e-06, 31.289768023493757] Unrelaxed Cell Vector: [19.32179618202028, -9.66089809101014, 16.733166340374737, 0.0, 0.0, 31.29123580545361] Relaxed Cell: [[ 1.93212003e+01 0.00000000e+00 0.00000000e+00] [-9.66060053e+00 1.67326511e+01 0.00000000e+00] [ 1.51759178e-06 1.08972638e-06 3.12897680e+01]] Unrelaxed Cell: [[19.32179618 0. 0. ] [-9.66089809 16.73316634 0. ] [ 0. 0. 31.29123581]] Supercell Size: 7 Unrelaxed Cell: [[ 22.54209555 0. 0. ] [-11.27104777 19.5220274 0. ] [ 0. 0. 36.50644177]] Unrelaxed Cell Vector: [22.542095545690323, -11.271047772845161, 19.52202739710386, 0.0, 0.0, 36.506441773029216] Unrelaxed Cell Energy: -4437.916403025595 Energy of Unrelaxed Cell With Vacancy: -4437.916403025595 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:28 -4429.137050* 0.1720 FIRE: 1 15:49:28 -4429.140452* 0.1634 FIRE: 2 15:49:28 -4429.146590* 0.1467 FIRE: 3 15:49:28 -4429.154283* 0.1229 FIRE: 4 15:49:28 -4429.162098* 0.0933 FIRE: 5 15:49:28 -4429.168670* 0.0599 FIRE: 6 15:49:28 -4429.173038* 0.0266 FIRE: 7 15:49:28 -4429.174942* 0.0271 FIRE: 8 15:49:28 -4429.174842* 0.0379 FIRE: 9 15:49:28 -4429.174946* 0.0371 FIRE: 10 15:49:28 -4429.175144* 0.0355 FIRE: 11 15:49:28 -4429.175423* 0.0331 FIRE: 12 15:49:28 -4429.175759* 0.0301 FIRE: 13 15:49:28 -4429.176128* 0.0263 FIRE: 14 15:49:28 -4429.176500* 0.0221 FIRE: 15 15:49:28 -4429.176849* 0.0174 FIRE: 16 15:49:28 -4429.177178* 0.0118 FIRE: 17 15:49:28 -4429.177445* 0.0079 FIRE: 18 15:49:28 -4429.177603* 0.0058 FIRE: 19 15:49:28 -4429.177632* 0.0080 FIRE: 20 15:49:28 -4429.177635* 0.0080 FIRE: 21 15:49:28 -4429.177642* 0.0078 FIRE: 22 15:49:28 -4429.177652* 0.0075 FIRE: 23 15:49:28 -4429.177665* 0.0072 FIRE: 24 15:49:28 -4429.177680* 0.0068 FIRE: 25 15:49:28 -4429.177697* 0.0063 FIRE: 26 15:49:28 -4429.177714* 0.0057 FIRE: 27 15:49:28 -4429.177734* 0.0051 FIRE: 28 15:49:28 -4429.177756* 0.0043 FIRE: 29 15:49:28 -4429.177779* 0.0033 FIRE: 30 15:49:28 -4429.177802* 0.0031 FIRE: 31 15:49:28 -4429.177822* 0.0029 FIRE: 32 15:49:28 -4429.177840* 0.0027 FIRE: 33 15:49:28 -4429.177855* 0.0026 FIRE: 34 15:49:28 -4429.177869* 0.0030 FIRE: 35 15:49:28 -4429.177884* 0.0032 FIRE: 36 15:49:28 -4429.177900* 0.0029 FIRE: 37 15:49:28 -4429.177916* 0.0021 FIRE: 38 15:49:28 -4429.177927* 0.0012 FIRE: 39 15:49:28 -4429.177926* 0.0013 FIRE: 40 15:49:28 -4429.177926* 0.0013 FIRE: 41 15:49:28 -4429.177927* 0.0012 FIRE: 42 15:49:28 -4429.177928* 0.0011 FIRE: 43 15:49:28 -4429.177930* 0.0011 FIRE: 44 15:49:28 -4429.177931* 0.0010 FIRE: 45 15:49:28 -4429.177933* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 331 Function evaluations: 624 Current VFE: 2.2691800495867938 Energy of Supercell: -4437.916403025595 Unrelaxed Cell Volume: 16065.295163687482 Current Relaxed Cell Volume: 16064.18807147159 Current Relaxation Volume: 1.1070922158924077 Current Cell: [[ 2.25416504e+01 0.00000000e+00 0.00000000e+00] [-1.12708257e+01 1.95216429e+01 0.00000000e+00] [-6.12481359e-07 -4.05177128e-07 3.65053659e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:35 -4429.177957* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 137 Function evaluations: 325 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:38 -4429.177957* 0.0010 FIRE: 1 15:49:38 -4429.177957* 0.0009 FIRE: 2 15:49:38 -4429.177958* 0.0009 FIRE: 3 15:49:38 -4429.177959* 0.0008 FIRE: 4 15:49:38 -4429.177961* 0.0008 FIRE: 5 15:49:38 -4429.177962* 0.0007 FIRE: 6 15:49:38 -4429.177963* 0.0006 FIRE: 7 15:49:38 -4429.177964* 0.0004 FIRE: 8 15:49:38 -4429.177966* 0.0003 FIRE: 9 15:49:38 -4429.177967* 0.0002 FIRE: 10 15:49:38 -4429.177967* 0.0001 FIRE: 11 15:49:38 -4429.177968* 0.0002 FIRE: 12 15:49:38 -4429.177968* 0.0002 FIRE: 13 15:49:38 -4429.177968* 0.0002 FIRE: 14 15:49:38 -4429.177968* 0.0002 FIRE: 15 15:49:38 -4429.177968* 0.0002 FIRE: 16 15:49:38 -4429.177968* 0.0002 FIRE: 17 15:49:38 -4429.177968* 0.0002 FIRE: 18 15:49:38 -4429.177968* 0.0001 FIRE: 19 15:49:38 -4429.177968* 0.0001 FIRE: 20 15:49:39 -4429.177968* 0.0001 Optimization terminated successfully. Current function value: 2.269169 Iterations: 214 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.269169113143107 Vacancy Formation Energy (unrelaxed): 2.310086937626693 Unrelaxed Cell Volume: 16065.295163687482 Relaxed Cell Volume: 16064.18807147159 Relaxation Volume: 1.1070922158924077 Relaxed Cell Vector: [22.541653253600174, -11.270827747323988, 19.521644180399164, -6.279943495587129e-07, -4.1768967873675696e-07, 36.50537440949607] Unrelaxed Cell Vector: [22.542095545690323, -11.271047772845161, 19.52202739710386, 0.0, 0.0, 36.506441773029216] Relaxed Cell: [[ 2.25416533e+01 0.00000000e+00 0.00000000e+00] [-1.12708277e+01 1.95216442e+01 0.00000000e+00] [-6.27994350e-07 -4.17689679e-07 3.65053744e+01]] Unrelaxed Cell: [[ 22.54209555 0. 0. ] [-11.27104777 19.5220274 0. ] [ 0. 0. 36.50644177]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3100869376348783, 2.310086937646247, 2.310086937626693] Formation Energy By Size: [2.269837800858795, 2.269363529900602, 2.269169113143107] Relaxation Volume By Size: [1.0885406963634523, 1.1017373170870997, 1.1070922158924077] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.31008694 2.31008694] Fitting Results: (array([ 2.31008694e+00, -3.37313833e-09]), 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: [2.2698378 2.26936353] Fitting Results: (array([2.26871206, 0.14071776]), 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: [1.0885407 1.10173732] Fitting Results: (array([ 1.11986454, -3.91548087]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.31008694 2.31008694] Fitting Results: (array([2.31008694e+00, 1.14071785e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.26936353 2.26916911] Fitting Results: (array([2.26883845, 0.11341692]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.10173732 1.10709222] Fitting Results: (array([ 1.11619976, -3.12388774]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.31008694 2.31008694 2.31008694] Fitting Results: (array([2.31008694e+00, 9.17297044e-10]), array([1.81607639e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.2698378 2.26936353 2.26916911] Fitting Results: (array([2.26876872, 0.13279331]), array([6.19624653e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0885407 1.10173732 1.10709222] Fitting Results: (array([ 1.11822163, -3.68570989]), array([5.20931695e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.31008694 2.31008694 2.31008694] Fitting Results: (array([ 2.31008694e+00, 9.06773017e-08, -3.82648145e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.2698378 2.26936353 2.26916911] Fitting Results: (array([ 2.26897096, -0.03300502, 0.70680059]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.0885407 1.10173732 1.10709222] Fitting Results: (array([ 1.11235765, 1.12164519, -20.49382141]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.31008694 2.31008694 2.31008694] Fitting Results: (array([ 2.31008694e+00, 4.75681172e-08, -8.97025360e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.2698378 2.26936353 2.26916911] Fitting Results: (array([2.2689346 , 0.04662321, 1.65692179]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.0885407 1.10173732 1.10709222] Fitting Results: (array([ 1.11341191, -1.18719111, -48.04277183]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.31008694 2.31008694 2.31008694] Fitting Results: (array([ 2.31008694e+00, 3.33399051e-08, -2.90687478e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.2698378 2.26936353 2.26916911] Fitting Results: (array([2.26891092, 0.07290456, 5.36937347]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.0885407 1.10173732 1.10709222] Fitting Results: (array([ 1.11409839, -1.94922391, -155.68603542]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[2.310086937661864, 2.310086937593436], [2.310086937631187], [2.3100869375216977], [2.3100869375413833], [2.3100869375542015]] Formation Energy Fits By Size: [[2.2687120588041827, 2.2688384515713054], [2.2687687203747764], [2.2689709601174806], [2.2689346001923147], [2.2689109244882335]] Relaxation Volume Fits By Size: [[1.119864543355846, 1.1161997603171838], [1.1182216300184669], [1.1123576490669729], [1.1134119122188133], [1.1140983938959326]] [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" 2.310086937593436 "source-unit" "eV" "source-std-uncert-value" 1.0936443686895199e-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" [ "hcp" ] } "host-a" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205967575602 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.46926589362441 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215205967575602 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 2.2688384515713054 "source-unit" "eV" "source-std-uncert-value" 0.0001329590937468153 } "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" [ "hcp" ] } "host-a" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205967575602 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.46926589362441 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215205967575602 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1161997603171838 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00783749700623331 } "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" [ "hcp" ] } "host-a" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205967575602 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]