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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 [3.220299384355876, 5.215205935432541] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.10149692 0. 0. ] [-8.05074846 13.94430537 0. ] [ 0. 0. 26.07602968]] Unrelaxed Cell Vector: [16.10149692177938, -8.05074846088969, 13.944305373217883, 0.0, 0.0, 26.07602967716271] Unrelaxed Cell Energy: -1617.316473406093 Energy of Unrelaxed Cell With Vacancy: -1617.316473406093 ========== 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: 246 Function evaluations: 494 Current VFE: 2.2698429193189895 Energy of Supercell: -1617.316473406093 Unrelaxed Cell Volume: 5854.699442807904 Current Relaxed Cell Volume: 5853.611060495755 Current Relaxation Volume: 1.088382312149406 Current Cell: [[ 1.61006659e+01 0.00000000e+00 0.00000000e+00] [-8.05033358e+00 1.39435855e+01 0.00000000e+00] [ 1.14550888e-04 3.49208440e-05 2.60738739e+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: 298 Function evaluations: 551 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:12 -1608.577365* 0.0009 FIRE: 1 15:49:12 -1608.577365* 0.0008 FIRE: 2 15:49:12 -1608.577366* 0.0007 FIRE: 3 15:49:12 -1608.577366* 0.0006 FIRE: 4 15:49:12 -1608.577367* 0.0006 FIRE: 5 15:49:12 -1608.577368* 0.0005 FIRE: 6 15:49:12 -1608.577368* 0.0004 FIRE: 7 15:49:12 -1608.577369* 0.0003 FIRE: 8 15:49:12 -1608.577369* 0.0004 FIRE: 9 15:49:12 -1608.577369* 0.0004 FIRE: 10 15:49:12 -1608.577369* 0.0003 FIRE: 11 15:49:12 -1608.577369* 0.0002 FIRE: 12 15:49:12 -1608.577369* 0.0002 FIRE: 13 15:49:12 -1608.577369* 0.0002 FIRE: 14 15:49:12 -1608.577369* 0.0002 FIRE: 15 15:49:12 -1608.577369* 0.0002 FIRE: 16 15:49:12 -1608.577370* 0.0002 FIRE: 17 15:49:12 -1608.577370* 0.0002 FIRE: 18 15:49:12 -1608.577370* 0.0001 FIRE: 19 15:49:12 -1608.577370* 0.0001 FIRE: 20 15:49:12 -1608.577370* 0.0001 Optimization terminated successfully. Current function value: 2.269838 Iterations: 334 Function evaluations: 657 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.2698378009113185 Vacancy Formation Energy (unrelaxed): 2.3100869385971237 Unrelaxed Cell Volume: 5854.699442807904 Relaxed Cell Volume: 5853.611060495755 Relaxation Volume: 1.088382312149406 Relaxed Cell Vector: [16.10066208571702, -8.050331755546916, 13.943581874507393, -1.093968867483725e-06, -7.541679081790338e-07, 26.073886202273755] Unrelaxed Cell Vector: [16.10149692177938, -8.05074846088969, 13.944305373217883, 0.0, 0.0, 26.07602967716271] Relaxed Cell: [[ 1.61006621e+01 0.00000000e+00 0.00000000e+00] [-8.05033176e+00 1.39435819e+01 0.00000000e+00] [-1.09396887e-06 -7.54167908e-07 2.60738862e+01]] Unrelaxed Cell: [[16.10149692 0. 0. ] [-8.05074846 13.94430537 0. ] [ 0. 0. 26.07602968]] Supercell Size: 6 Unrelaxed Cell: [[19.32179631 0. 0. ] [-9.66089815 16.73316645 0. ] [ 0. 0. 31.29123561]] Unrelaxed Cell Vector: [19.321796306135255, -9.660898153067627, 16.733166447861457, 0.0, 0.0, 31.291235612595248] Unrelaxed Cell Energy: -2794.722866045464 Energy of Unrelaxed Cell With Vacancy: -2794.722866045464 ========== 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 -2785.982923* 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: 371 Function evaluations: 675 Current VFE: 2.2693690948403855 Energy of Supercell: -2794.722866045464 Unrelaxed Cell Volume: 10116.920637172067 Current Relaxed Cell Volume: 10115.818780695641 Current Relaxation Volume: 1.1018564764253824 Current Cell: [[ 1.93211985e+01 0.00000000e+00 0.00000000e+00] [-9.66060053e+00 1.67326484e+01 0.00000000e+00] [-2.08680227e-06 -8.34854804e-07 3.12897644e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:20 -2785.984231* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 147 Function evaluations: 338 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: 221 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.2693635298937807 Vacancy Formation Energy (unrelaxed): 2.310086938607128 Unrelaxed Cell Volume: 10116.920637172067 Relaxed Cell Volume: 10115.818780695641 Relaxation Volume: 1.1018564764253824 Relaxed Cell Vector: [19.32120070627876, -9.660601680264492, 16.732650765503752, -2.1411499356065418e-06, -8.605302243895941e-07, 31.289769869262265] Unrelaxed Cell Vector: [19.321796306135255, -9.660898153067627, 16.733166447861457, 0.0, 0.0, 31.291235612595248] Relaxed Cell: [[ 1.93212007e+01 0.00000000e+00 0.00000000e+00] [-9.66060168e+00 1.67326508e+01 0.00000000e+00] [-2.14114994e-06 -8.60530224e-07 3.12897699e+01]] Unrelaxed Cell: [[19.32179631 0. 0. ] [-9.66089815 16.73316645 0. ] [ 0. 0. 31.29123561]] Supercell Size: 7 Unrelaxed Cell: [[ 22.54209569 0. 0. ] [-11.27104785 19.52202752 0. ] [ 0. 0. 36.50644155]] Unrelaxed Cell Vector: [22.54209569049113, -11.271047845245565, 19.522027522505034, 0.0, 0.0, 36.50644154802779] Unrelaxed Cell Energy: -4437.916403025428 Energy of Unrelaxed Cell With Vacancy: -4437.916403025428 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:27 -4429.137050* 0.1720 FIRE: 1 15:49:27 -4429.140452* 0.1634 FIRE: 2 15:49:27 -4429.146590* 0.1467 FIRE: 3 15:49:27 -4429.154283* 0.1229 FIRE: 4 15:49:27 -4429.162098* 0.0933 FIRE: 5 15:49:27 -4429.168670* 0.0599 FIRE: 6 15:49:27 -4429.173038* 0.0266 FIRE: 7 15:49:27 -4429.174942* 0.0271 FIRE: 8 15:49:27 -4429.174842* 0.0379 FIRE: 9 15:49:27 -4429.174946* 0.0371 FIRE: 10 15:49:27 -4429.175144* 0.0355 FIRE: 11 15:49:27 -4429.175423* 0.0331 FIRE: 12 15:49:27 -4429.175759* 0.0301 FIRE: 13 15:49:27 -4429.176128* 0.0263 FIRE: 14 15:49:27 -4429.176500* 0.0221 FIRE: 15 15:49:27 -4429.176849* 0.0174 FIRE: 16 15:49:27 -4429.177178* 0.0118 FIRE: 17 15:49:27 -4429.177445* 0.0079 FIRE: 18 15:49:27 -4429.177603* 0.0058 FIRE: 19 15:49:27 -4429.177632* 0.0080 FIRE: 20 15:49:27 -4429.177635* 0.0080 FIRE: 21 15:49:27 -4429.177642* 0.0078 FIRE: 22 15:49:27 -4429.177652* 0.0075 FIRE: 23 15:49:27 -4429.177665* 0.0072 FIRE: 24 15:49:27 -4429.177680* 0.0068 FIRE: 25 15:49:27 -4429.177697* 0.0063 FIRE: 26 15:49:27 -4429.177714* 0.0057 FIRE: 27 15:49:27 -4429.177734* 0.0051 FIRE: 28 15:49:27 -4429.177756* 0.0043 FIRE: 29 15:49:27 -4429.177779* 0.0033 FIRE: 30 15:49:27 -4429.177802* 0.0031 FIRE: 31 15:49:27 -4429.177822* 0.0029 FIRE: 32 15:49:27 -4429.177840* 0.0027 FIRE: 33 15:49:27 -4429.177855* 0.0026 FIRE: 34 15:49:27 -4429.177869* 0.0030 FIRE: 35 15:49:27 -4429.177884* 0.0032 FIRE: 36 15:49:27 -4429.177900* 0.0029 FIRE: 37 15:49:27 -4429.177916* 0.0021 FIRE: 38 15:49:27 -4429.177927* 0.0012 FIRE: 39 15:49:27 -4429.177926* 0.0013 FIRE: 40 15:49:27 -4429.177926* 0.0013 FIRE: 41 15:49:27 -4429.177927* 0.0012 FIRE: 42 15:49:27 -4429.177928* 0.0011 FIRE: 43 15:49:27 -4429.177930* 0.0011 FIRE: 44 15:49:27 -4429.177931* 0.0010 FIRE: 45 15:49:27 -4429.177933* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 250 Function evaluations: 493 Current VFE: 2.269180049433089 Energy of Supercell: -4437.916403025428 Unrelaxed Cell Volume: 16065.295271064906 Current Relaxed Cell Volume: 16064.188767658847 Current Relaxation Volume: 1.1065034060593462 Current Cell: [[ 2.25416501e+01 0.00000000e+00 0.00000000e+00] [-1.12708245e+01 1.95216428e+01 0.00000000e+00] [-1.10682777e-06 3.55166867e-08 3.65053682e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:32 -4429.177957* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 148 Function evaluations: 336 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:36 -4429.177957* 0.0010 FIRE: 1 15:49:36 -4429.177957* 0.0009 FIRE: 2 15:49:36 -4429.177958* 0.0009 FIRE: 3 15:49:36 -4429.177959* 0.0008 FIRE: 4 15:49:36 -4429.177961* 0.0008 FIRE: 5 15:49:36 -4429.177962* 0.0007 FIRE: 6 15:49:36 -4429.177963* 0.0006 FIRE: 7 15:49:36 -4429.177964* 0.0004 FIRE: 8 15:49:36 -4429.177966* 0.0003 FIRE: 9 15:49:36 -4429.177967* 0.0002 FIRE: 10 15:49:36 -4429.177967* 0.0001 FIRE: 11 15:49:36 -4429.177968* 0.0002 FIRE: 12 15:49:36 -4429.177968* 0.0002 FIRE: 13 15:49:36 -4429.177968* 0.0002 FIRE: 14 15:49:36 -4429.177968* 0.0002 FIRE: 15 15:49:36 -4429.177968* 0.0002 FIRE: 16 15:49:36 -4429.177968* 0.0002 FIRE: 17 15:49:36 -4429.177968* 0.0002 FIRE: 18 15:49:36 -4429.177968* 0.0001 FIRE: 19 15:49:36 -4429.177968* 0.0001 FIRE: 20 15:49:36 -4429.177968* 0.0001 Optimization terminated successfully. Current function value: 2.269169 Iterations: 207 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.2691691130394247 Vacancy Formation Energy (unrelaxed): 2.3100869385971237 Unrelaxed Cell Volume: 16065.295271064906 Relaxed Cell Volume: 16064.188767658847 Relaxation Volume: 1.1065034060593462 Relaxed Cell Vector: [22.5416519619988, -11.270826038454128, 19.521644292387286, -1.1302539188640053e-06, 3.570146391920556e-08, 36.50537411678107] Unrelaxed Cell Vector: [22.54209569049113, -11.271047845245565, 19.522027522505034, 0.0, 0.0, 36.50644154802779] Relaxed Cell: [[ 2.25416520e+01 0.00000000e+00 0.00000000e+00] [-1.12708260e+01 1.95216443e+01 0.00000000e+00] [-1.13025392e-06 3.57014639e-08 3.65053741e+01]] Unrelaxed Cell: [[ 22.54209569 0. 0. ] [-11.27104785 19.52202752 0. ] [ 0. 0. 36.50644155]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3100869385971237, 2.310086938607128, 2.3100869385971237] Formation Energy By Size: [2.2698378009113185, 2.2693635298937807, 2.2691691130394247] Relaxation Volume By Size: [1.088382312149406, 1.1018564764253824, 1.1065034060593462] [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, -2.96840645e-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, 0.14071777]), 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: [1.08838231 1.10185648] Fitting Results: (array([ 1.12036494, -3.99782896]), 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, 5.83603492e-09]), 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, 0.11341698]), 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: [1.10185648 1.10650341] Fitting Results: (array([ 1.11440685, -2.71087971]), 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, -4.12797756e-10]), array([6.44490593e-23]), 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, 0.13279334]), array([6.19622887e-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: [1.08838231 1.10185648 1.10650341] Fitting Results: (array([ 1.11769394, -3.62427393]), array([1.37689108e-06]), 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, 5.30589158e-08, -2.27950657e-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, -0.03300476, 0.70679958]), 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: [1.08838231 1.10185648 1.10650341] Fitting Results: (array([ 1.10816045, 4.19138509, -33.31826285]), 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, 2.73779683e-08, -5.34374784e-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 , 0.04662336, 1.65691943]), 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: [1.08838231 1.10185648 1.10650341] Fitting Results: (array([ 1.10987444, 0.43774573, -78.10655064]), 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, 1.89019563e-08, -1.73167968e-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, 0.07290467, 5.36936582]), 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: [1.08838231 1.10185648 1.10650341] Fitting Results: (array([ 1.1109905 , -0.80114518, -253.10985912]), 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: [[2.310086938620871, 2.310086938580109], [2.310086938602597], [2.3100869385373723], [2.3100869385490994], [2.310086938556736]] Formation Energy Fits By Size: [[2.2687120587158445, 2.268838451302883], [2.2687687202057067], [2.26897095966026], [2.2689345997868995], [2.268910924116551]] Relaxation Volume Fits By Size: [[1.120364943837438, 1.1144068454367961], [1.1176939427919286], [1.1081604519522528], [1.1098744425302947], [1.1109905046107411]] [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" 2.310086938580109 "source-unit" "eV" "source-std-uncert-value" 1.0936393664534818e-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" 3.220299384355876 "source-unit" "angstrom" } "host-b" { "source-value" 3.220299384355876 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205935432541 "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" 6.469265893624416 "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" 3.220299384355876 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.220299384355876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215205935432541 "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" 2.268838451302883 "source-unit" "eV" "source-std-uncert-value" 0.0001329589014737381 } "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" 3.220299384355876 "source-unit" "angstrom" } "host-b" { "source-value" 3.220299384355876 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205935432541 "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" 6.469265893624416 "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" 3.220299384355876 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.220299384355876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215205935432541 "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" 1.1144068454367961 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008113418190131772 } "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" 3.220299384355876 "source-unit" "angstrom" } "host-b" { "source-value" 3.220299384355876 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205935432541 "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" ] } } ]