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_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 [3.2202984053239154, 5.215206959153854] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.10149203 0. 0. ] [-8.05074601 13.94430113 0. ] [ 0. 0. 26.0760348 ]] Unrelaxed Cell Vector: [16.101492026619578, -8.050746013309789, 13.944301133885137, 0.0, 0.0, 26.07603479576927] Unrelaxed Cell Energy: -1617.3164737074894 Energy of Unrelaxed Cell With Vacancy: -1617.3164737074894 ========== 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* 0.0934 FIRE: 5 15:49:06 -1608.568716* 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 -1608.574992* 0.0358 FIRE: 11 15:49:06 -1608.575246* 0.0335 FIRE: 12 15:49:06 -1608.575551* 0.0305 FIRE: 13 15:49:06 -1608.575883* 0.0269 FIRE: 14 15:49:06 -1608.576213* 0.0227 FIRE: 15 15:49:06 -1608.576518* 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 -1608.577110* 0.0057 FIRE: 19 15:49:06 -1608.577091* 0.0071 FIRE: 20 15:49:06 -1608.577094* 0.0070 FIRE: 21 15:49:06 -1608.577101* 0.0068 FIRE: 22 15:49:06 -1608.577110* 0.0066 FIRE: 23 15:49:06 -1608.577122* 0.0062 FIRE: 24 15:49:06 -1608.577136* 0.0058 FIRE: 25 15:49:06 -1608.577151* 0.0053 FIRE: 26 15:49:06 -1608.577167* 0.0048 FIRE: 27 15:49:06 -1608.577184* 0.0041 FIRE: 28 15:49:06 -1608.577203* 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 -1608.577256* 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 -1608.577269* 0.0035 FIRE: 36 15:49:06 -1608.577278* 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: 436 Function evaluations: 774 Current VFE: 2.269842979370196 Energy of Supercell: -1617.3164737074894 Unrelaxed Cell Volume: 5854.69703217987 Current Relaxed Cell Volume: 5853.610520251792 Current Relaxation Volume: 1.0865119280779254 Current Cell: [[ 1.61006637e+01 0.00000000e+00 0.00000000e+00] [-8.05033340e+00 1.39435838e+01 0.00000000e+00] [ 1.03683683e-06 3.24214745e-07 2.60738783e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:10 -1608.577365* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269843 Iterations: 151 Function evaluations: 345 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 -1608.577367* 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 -1608.577369* 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 -1608.577370* 0.0003 FIRE: 11 15:49:12 -1608.577370* 0.0002 FIRE: 12 15:49:12 -1608.577370* 0.0002 FIRE: 13 15:49:12 -1608.577370* 0.0002 FIRE: 14 15:49:12 -1608.577370* 0.0002 FIRE: 15 15:49:12 -1608.577370* 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: 206 Function evaluations: 472 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.269837884328126 Vacancy Formation Energy (unrelaxed): 2.310086881918096 Unrelaxed Cell Volume: 5854.69703217987 Relaxed Cell Volume: 5853.610520251792 Relaxation Volume: 1.0865119280779254 Relaxed Cell Vector: [16.100660331629147, -8.050330203809851, 13.94358087462683, 1.0613486476746578e-06, 3.2452078933564284e-07, 26.073887579459615] Unrelaxed Cell Vector: [16.101492026619578, -8.050746013309789, 13.944301133885137, 0.0, 0.0, 26.07603479576927] Relaxed Cell: [[ 1.61006603e+01 0.00000000e+00 0.00000000e+00] [-8.05033020e+00 1.39435809e+01 0.00000000e+00] [ 1.06134865e-06 3.24520789e-07 2.60738876e+01]] Unrelaxed Cell: [[16.10149203 0. 0. ] [-8.05074601 13.94430113 0. ] [ 0. 0. 26.0760348 ]] Supercell Size: 6 Unrelaxed Cell: [[19.32179043 0. 0. ] [-9.66089522 16.73316136 0. ] [ 0. 0. 31.29124175]] Unrelaxed Cell Vector: [19.32179043194349, -9.660895215971745, 16.733161360662166, 0.0, 0.0, 31.291241754923128] Unrelaxed Cell Energy: -2794.72286656621 Energy of Unrelaxed Cell With Vacancy: -2794.72286656621 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:15 -2785.943514* 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 -2785.960747* 0.1229 FIRE: 4 15:49:15 -2785.968561* 0.0933 FIRE: 5 15:49:15 -2785.975133* 0.0599 FIRE: 6 15:49:15 -2785.979501* 0.0266 FIRE: 7 15:49:15 -2785.981403* 0.0271 FIRE: 8 15:49:15 -2785.981296* 0.0379 FIRE: 9 15:49:15 -2785.981398* 0.0371 FIRE: 10 15:49:15 -2785.981594* 0.0355 FIRE: 11 15:49:15 -2785.981869* 0.0332 FIRE: 12 15:49:15 -2785.982200* 0.0301 FIRE: 13 15:49:15 -2785.982561* 0.0264 FIRE: 14 15:49:15 -2785.982924* 0.0221 FIRE: 15 15:49:15 -2785.983262* 0.0174 FIRE: 16 15:49:15 -2785.983576* 0.0119 FIRE: 17 15:49:15 -2785.983823* 0.0075 FIRE: 18 15:49:15 -2785.983955* 0.0056 FIRE: 19 15:49:15 -2785.983953* 0.0080 FIRE: 20 15:49:15 -2785.983956* 0.0079 FIRE: 21 15:49:15 -2785.983962* 0.0077 FIRE: 22 15:49:15 -2785.983972* 0.0074 FIRE: 23 15:49:15 -2785.983983* 0.0071 FIRE: 24 15:49:15 -2785.983997* 0.0067 FIRE: 25 15:49:15 -2785.984012* 0.0062 FIRE: 26 15:49:15 -2785.984028* 0.0056 FIRE: 27 15:49:15 -2785.984046* 0.0049 FIRE: 28 15:49:15 -2785.984066* 0.0041 FIRE: 29 15:49:15 -2785.984085* 0.0031 FIRE: 30 15:49:15 -2785.984103* 0.0023 FIRE: 31 15:49:15 -2785.984119* 0.0021 FIRE: 32 15:49:15 -2785.984130* 0.0019 FIRE: 33 15:49:15 -2785.984138* 0.0026 FIRE: 34 15:49:15 -2785.984144* 0.0031 FIRE: 35 15:49:15 -2785.984152* 0.0033 FIRE: 36 15:49:15 -2785.984162* 0.0032 FIRE: 37 15:49:15 -2785.984175* 0.0025 FIRE: 38 15:49:15 -2785.984185* 0.0016 FIRE: 39 15:49:15 -2785.984189* 0.0013 FIRE: 40 15:49:15 -2785.984189* 0.0013 FIRE: 41 15:49:15 -2785.984190* 0.0012 FIRE: 42 15:49:15 -2785.984191* 0.0011 FIRE: 43 15:49:15 -2785.984192* 0.0011 FIRE: 44 15:49:15 -2785.984193* 0.0010 FIRE: 45 15:49:15 -2785.984194* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 336 Function evaluations: 632 Current VFE: 2.2693689973120854 Energy of Supercell: -2794.72286656621 Unrelaxed Cell Volume: 10116.916471606804 Current Relaxed Cell Volume: 10115.818077307624 Current Relaxation Volume: 1.0983942991806543 Current Cell: [[ 1.93211978e+01 0.00000000e+00 0.00000000e+00] [-9.66060036e+00 1.67326466e+01 0.00000000e+00] [-2.08347039e-07 2.03204077e-06 3.12897666e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:20 -2785.984232* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 146 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:22 -2785.984232* 0.0009 FIRE: 1 15:49:22 -2785.984232* 0.0009 FIRE: 2 15:49:22 -2785.984232* 0.0009 FIRE: 3 15:49:22 -2785.984233* 0.0008 FIRE: 4 15:49:22 -2785.984234* 0.0007 FIRE: 5 15:49:22 -2785.984235* 0.0006 FIRE: 6 15:49:22 -2785.984236* 0.0005 FIRE: 7 15:49:22 -2785.984236* 0.0004 FIRE: 8 15:49:22 -2785.984237* 0.0002 FIRE: 9 15:49:22 -2785.984237* 0.0001 FIRE: 10 15:49:22 -2785.984237* 0.0002 FIRE: 11 15:49:22 -2785.984237* 0.0002 FIRE: 12 15:49:22 -2785.984237* 0.0002 FIRE: 13 15:49:22 -2785.984237* 0.0002 FIRE: 14 15:49:22 -2785.984237* 0.0002 FIRE: 15 15:49:22 -2785.984237* 0.0001 FIRE: 16 15:49:22 -2785.984237* 0.0001 FIRE: 17 15:49:22 -2785.984237* 0.0001 FIRE: 18 15:49:22 -2785.984237* 0.0001 FIRE: 19 15:49:22 -2785.984237* 0.0001 FIRE: 20 15:49:22 -2785.984237* 0.0001 Optimization terminated successfully. Current function value: 2.269363 Iterations: 196 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.2693634305114756 Vacancy Formation Energy (unrelaxed): 2.310086881926054 Unrelaxed Cell Volume: 10116.916471606804 Relaxed Cell Volume: 10115.818077307624 Relaxation Volume: 1.0983942991806543 Relaxed Cell Vector: [19.321200121592163, -9.660600891801138, 16.732647980038998, -2.1348840075115597e-07, 2.08078971214785e-06, 31.289772360463246] Unrelaxed Cell Vector: [19.32179043194349, -9.660895215971745, 16.733161360662166, 0.0, 0.0, 31.291241754923128] Relaxed Cell: [[ 1.93212001e+01 0.00000000e+00 0.00000000e+00] [-9.66060089e+00 1.67326480e+01 0.00000000e+00] [-2.13488401e-07 2.08078971e-06 3.12897724e+01]] Unrelaxed Cell: [[19.32179043 0. 0. ] [-9.66089522 16.73316136 0. ] [ 0. 0. 31.29124175]] Supercell Size: 7 Unrelaxed Cell: [[ 22.54208884 0. 0. ] [-11.27104442 19.52202159 0. ] [ 0. 0. 36.50644871]] Unrelaxed Cell Vector: [22.542088837267407, -11.271044418633704, 19.52202158743919, 0.0, 0.0, 36.50644871407698] Unrelaxed Cell Energy: -4437.916403854471 Energy of Unrelaxed Cell With Vacancy: -4437.916403854471 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:26 -4429.137051* 0.1720 FIRE: 1 15:49:26 -4429.140453* 0.1634 FIRE: 2 15:49:26 -4429.146591* 0.1467 FIRE: 3 15:49:26 -4429.154284* 0.1229 FIRE: 4 15:49:26 -4429.162099* 0.0933 FIRE: 5 15:49:26 -4429.168671* 0.0599 FIRE: 6 15:49:26 -4429.173039* 0.0266 FIRE: 7 15:49:26 -4429.174943* 0.0271 FIRE: 8 15:49:26 -4429.174843* 0.0379 FIRE: 9 15:49:26 -4429.174947* 0.0371 FIRE: 10 15:49:26 -4429.175145* 0.0355 FIRE: 11 15:49:26 -4429.175424* 0.0331 FIRE: 12 15:49:26 -4429.175760* 0.0301 FIRE: 13 15:49:26 -4429.176129* 0.0263 FIRE: 14 15:49:26 -4429.176501* 0.0221 FIRE: 15 15:49:26 -4429.176850* 0.0174 FIRE: 16 15:49:26 -4429.177179* 0.0119 FIRE: 17 15:49:26 -4429.177446* 0.0079 FIRE: 18 15:49:26 -4429.177604* 0.0058 FIRE: 19 15:49:26 -4429.177633* 0.0080 FIRE: 20 15:49:26 -4429.177636* 0.0080 FIRE: 21 15:49:26 -4429.177643* 0.0078 FIRE: 22 15:49:26 -4429.177653* 0.0075 FIRE: 23 15:49:26 -4429.177666* 0.0072 FIRE: 24 15:49:26 -4429.177681* 0.0068 FIRE: 25 15:49:26 -4429.177698* 0.0063 FIRE: 26 15:49:26 -4429.177715* 0.0057 FIRE: 27 15:49:26 -4429.177736* 0.0051 FIRE: 28 15:49:26 -4429.177758* 0.0043 FIRE: 29 15:49:26 -4429.177780* 0.0033 FIRE: 30 15:49:26 -4429.177803* 0.0031 FIRE: 31 15:49:26 -4429.177823* 0.0029 FIRE: 32 15:49:26 -4429.177841* 0.0027 FIRE: 33 15:49:26 -4429.177856* 0.0026 FIRE: 34 15:49:26 -4429.177870* 0.0030 FIRE: 35 15:49:26 -4429.177885* 0.0032 FIRE: 36 15:49:26 -4429.177901* 0.0029 FIRE: 37 15:49:26 -4429.177917* 0.0021 FIRE: 38 15:49:26 -4429.177928* 0.0012 FIRE: 39 15:49:26 -4429.177927* 0.0013 FIRE: 40 15:49:26 -4429.177927* 0.0013 FIRE: 41 15:49:26 -4429.177928* 0.0012 FIRE: 42 15:49:26 -4429.177930* 0.0011 FIRE: 43 15:49:26 -4429.177931* 0.0011 FIRE: 44 15:49:26 -4429.177933* 0.0010 FIRE: 45 15:49:26 -4429.177934* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 281 Function evaluations: 540 Current VFE: 2.269179825032552 Energy of Supercell: -4437.916403854471 Unrelaxed Cell Volume: 16065.288656301549 Current Relaxed Cell Volume: 16064.186700518198 Current Relaxation Volume: 1.1019557833515137 Current Cell: [[ 2.25416504e+01 0.00000000e+00 0.00000000e+00] [-1.12708255e+01 1.95216393e+01 0.00000000e+00] [ 5.18807221e-06 2.15633966e-06 3.65053695e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:32 -4429.177958* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 142 Function evaluations: 330 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:35 -4429.177958* 0.0010 FIRE: 1 15:49:35 -4429.177959* 0.0009 FIRE: 2 15:49:35 -4429.177959* 0.0009 FIRE: 3 15:49:35 -4429.177960* 0.0008 FIRE: 4 15:49:35 -4429.177962* 0.0008 FIRE: 5 15:49:35 -4429.177963* 0.0007 FIRE: 6 15:49:35 -4429.177964* 0.0006 FIRE: 7 15:49:35 -4429.177965* 0.0004 FIRE: 8 15:49:35 -4429.177967* 0.0003 FIRE: 9 15:49:35 -4429.177968* 0.0002 FIRE: 10 15:49:35 -4429.177968* 0.0001 FIRE: 11 15:49:35 -4429.177969* 0.0002 FIRE: 12 15:49:35 -4429.177969* 0.0002 FIRE: 13 15:49:35 -4429.177969* 0.0002 FIRE: 14 15:49:35 -4429.177969* 0.0002 FIRE: 15 15:49:35 -4429.177969* 0.0002 FIRE: 16 15:49:35 -4429.177969* 0.0002 FIRE: 17 15:49:35 -4429.177969* 0.0002 FIRE: 18 15:49:35 -4429.177969* 0.0001 FIRE: 19 15:49:35 -4429.177969* 0.0001 FIRE: 20 15:49:35 -4429.177969* 0.0001 Optimization terminated successfully. Current function value: 2.269169 Iterations: 212 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.269168889753928 Vacancy Formation Energy (unrelaxed): 2.3100868819365132 Unrelaxed Cell Volume: 16065.288656301549 Relaxed Cell Volume: 16064.186700518198 Relaxation Volume: 1.1019557833515137 Relaxed Cell Vector: [22.54165097264536, -11.270826413674161, 19.521642099533608, 5.250310533169161e-06, 2.1956664336879344e-06, 36.50537696124459] Unrelaxed Cell Vector: [22.542088837267407, -11.271044418633704, 19.52202158743919, 0.0, 0.0, 36.50644871407698] Relaxed Cell: [[ 2.25416510e+01 0.00000000e+00 0.00000000e+00] [-1.12708264e+01 1.95216421e+01 0.00000000e+00] [ 5.25031053e-06 2.19566643e-06 3.65053770e+01]] Unrelaxed Cell: [[ 22.54208884 0. 0. ] [-11.27104442 19.52202159 0. ] [ 0. 0. 36.50644871]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.310086881918096, 2.310086881926054, 2.3100868819365132] Formation Energy By Size: [2.269837884328126, 2.2693634305114756, 2.269168889753928] Relaxation Volume By Size: [1.0865119280779254, 1.0983942991806543, 1.1019557833515137] [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: [2.31008688 2.31008688] Fitting Results: (array([ 2.31008688e+00, -2.36112229e-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: [2.26983788 2.26936343] Fitting Results: (array([2.26871171, 0.14077201]), 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: [1.08651193 1.0983943 ] Fitting Results: (array([ 1.11471624, -3.52553868]), 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: [2.31008688 2.31008688] Fitting Results: (array([ 2.31008688e+00, -6.10165895e-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: [2.26936343 2.26916889] Fitting Results: (array([2.26883802, 0.11348926]), 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: [1.0983943 1.10195578] Fitting Results: (array([ 1.10801311, -2.0776633 ]), 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: [2.31008688 2.31008688 2.31008688] Fitting Results: (array([ 2.31008688e+00, -3.44705165e-09]), array([1.16293952e-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: [2.26983788 2.26936343 2.26916889] Fitting Results: (array([2.26876833, 0.13285281]), array([6.18804085e-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: [1.08651193 1.0983943 1.10195578] Fitting Results: (array([ 1.11171124, -3.10527259]), array([1.74276612e-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: [2.31008688 2.31008688 2.31008688] Fitting Results: (array([ 2.31008688e+00, -2.61610910e-08, 9.68302650e-08]), 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: [2.26983788 2.26936343 2.26916889] Fitting Results: (array([ 2.26897044, -0.0328357 , 0.70633242]), 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: [1.08651193 1.0983943 1.10195578] Fitting Results: (array([ 1.10098564, 5.68769281, -37.48453347]), 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: [2.31008688 2.31008688 2.31008688] Fitting Results: (array([ 2.31008688e+00, -1.52521821e-08, 2.26994968e-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: [2.26983788 2.26936343 2.26916889] Fitting Results: (array([2.2689341 , 0.04673979, 1.6558243 ]), 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: [1.08651193 1.0983943 1.10195578] Fitting Results: (array([ 1.10291396, 1.46468091, -87.87335717]), 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: [2.31008688 2.31008688 2.31008688] Fitting Results: (array([ 2.31008688e+00, -1.16516902e-08, 7.35593415e-07]), 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: [2.26983788 2.26936343 2.26916889] Fitting Results: (array([2.26891044, 0.07300373, 5.36581697]), 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: [1.08651193 1.0983943 1.10195578] Fitting Results: (array([ 1.10416957e+00, 7.08733114e-02, -2.84759894e+02]), 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: [[2.3100868819369853, 2.310086881954302], [2.3100868819447493], [2.3100868819724547], [2.310086881967475], [2.3100868819642315]] Formation Energy Fits By Size: [[2.268711708235857, 2.2688380172843985], [2.268768332275614], [2.2689704380610953], [2.268934102219596], [2.2689104421975537]] Relaxation Volume Fits By Size: [[1.1147162375085788, 1.1080131107602196], [1.1117112420638706], [1.100985639169198], [1.1029139551045088], [1.1041695747806564]] [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" 2.310086881954302 "source-unit" "eV" "source-std-uncert-value" 1.093527862396201e-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" 3.2202984053239154 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202984053239154 "source-unit" "angstrom" } "host-c" { "source-value" 5.215206959153854 "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" 6.46926589483027 "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" 3.2202984053239154 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202984053239154 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215206959153854 "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" 2.2688380172843985 "source-unit" "eV" "source-std-uncert-value" 0.00013287152599250789 } "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" 3.2202984053239154 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202984053239154 "source-unit" "angstrom" } "host-c" { "source-value" 5.215206959153854 "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" 6.46926589483027 "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" 3.2202984053239154 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202984053239154 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215206959153854 "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" 1.1080131107602196 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009232086366681519 } "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" 3.2202984053239154 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202984053239154 "source-unit" "angstrom" } "host-c" { "source-value" 5.215206959153854 "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" ] } } ]