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: Mg hcp Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 [3.189444931377103, 5.207150860244205] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94722466 0. 0. ] [-7.97361233 13.81070167 0. ] [ 0. 0. 26.0357543 ]] Unrelaxed Cell Vector: [15.947224656885515, -7.973612328442758, 13.810701672720434, 0.0, 0.0, 26.035754301221026] Unrelaxed Cell Energy: -381.90135529457905 Energy of Unrelaxed Cell With Vacancy: -381.90135529457905 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:41 -379.734791* 0.0457 FIRE: 1 13:35:41 -379.734996* 0.0445 FIRE: 2 13:35:41 -379.735385* 0.0423 FIRE: 3 13:35:41 -379.735919* 0.0390 FIRE: 4 13:35:41 -379.736546* 0.0349 FIRE: 5 13:35:41 -379.737207* 0.0299 FIRE: 6 13:35:41 -379.737842* 0.0244 FIRE: 7 13:35:41 -379.738399* 0.0184 FIRE: 8 13:35:41 -379.738878* 0.0117 FIRE: 9 13:35:41 -379.739217* 0.0072 FIRE: 10 13:35:41 -379.739380* 0.0068 FIRE: 11 13:35:41 -379.739377* 0.0102 FIRE: 12 13:35:41 -379.739388* 0.0100 FIRE: 13 13:35:41 -379.739409* 0.0096 FIRE: 14 13:35:41 -379.739439* 0.0091 FIRE: 15 13:35:41 -379.739475* 0.0084 FIRE: 16 13:35:41 -379.739516* 0.0075 FIRE: 17 13:35:41 -379.739558* 0.0065 FIRE: 18 13:35:41 -379.739600* 0.0054 FIRE: 19 13:35:41 -379.739642* 0.0041 FIRE: 20 13:35:41 -379.739680* 0.0026 FIRE: 21 13:35:41 -379.739710* 0.0015 FIRE: 22 13:35:41 -379.739727* 0.0014 FIRE: 23 13:35:41 -379.739732* 0.0027 FIRE: 24 13:35:41 -379.739732* 0.0026 FIRE: 25 13:35:41 -379.739734* 0.0026 FIRE: 26 13:35:41 -379.739736* 0.0025 FIRE: 27 13:35:41 -379.739738* 0.0024 FIRE: 28 13:35:41 -379.739741* 0.0022 FIRE: 29 13:35:41 -379.739744* 0.0020 FIRE: 30 13:35:41 -379.739747* 0.0018 FIRE: 31 13:35:41 -379.739751* 0.0016 FIRE: 32 13:35:41 -379.739755* 0.0014 FIRE: 33 13:35:42 -379.739760* 0.0012 FIRE: 34 13:35:42 -379.739764* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633560 Iterations: 207 Function evaluations: 427 Current VFE: 0.6335603037616124 Energy of Supercell: -381.90135529457905 Unrelaxed Cell Volume: 5734.176030107839 Current Relaxed Cell Volume: 5729.119635480065 Current Relaxation Volume: 5.056394627774353 Current Cell: [[ 1.59417878e+01 0.00000000e+00 0.00000000e+00] [-7.97089368e+00 1.38059933e+01 0.00000000e+00] [ 4.48686514e-05 8.75951154e-05 2.60305419e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:45 -379.740190* 0.0013 FIRE: 1 13:35:45 -379.740190* 0.0013 FIRE: 2 13:35:45 -379.740191* 0.0012 FIRE: 3 13:35:45 -379.740193* 0.0012 FIRE: 4 13:35:45 -379.740194* 0.0011 FIRE: 5 13:35:45 -379.740197* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633553 Iterations: 288 Function evaluations: 551 Current VFE: 0.6335533262157469 Energy of Supercell: -381.90135529457905 Unrelaxed Cell Volume: 5734.176030107839 Current Relaxed Cell Volume: 5729.116931824067 Current Relaxation Volume: 5.059098283772073 Current Cell: [[ 1.59417886e+01 0.00000000e+00 0.00000000e+00] [-7.97089405e+00 1.38059937e+01 0.00000000e+00] [ 2.96666904e-08 -1.18542979e-07 2.60305275e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:50 -379.740197* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633553 Iterations: 153 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:53 -379.740197* 0.0010 FIRE: 1 13:35:53 -379.740197* 0.0010 FIRE: 2 13:35:53 -379.740198* 0.0009 FIRE: 3 13:35:53 -379.740199* 0.0009 FIRE: 4 13:35:53 -379.740200* 0.0009 FIRE: 5 13:35:53 -379.740202* 0.0008 FIRE: 6 13:35:53 -379.740204* 0.0008 FIRE: 7 13:35:53 -379.740206* 0.0008 FIRE: 8 13:35:53 -379.740209* 0.0007 FIRE: 9 13:35:53 -379.740211* 0.0007 FIRE: 10 13:35:53 -379.740215* 0.0006 FIRE: 11 13:35:53 -379.740218* 0.0005 FIRE: 12 13:35:53 -379.740221* 0.0004 FIRE: 13 13:35:53 -379.740225* 0.0003 FIRE: 14 13:35:53 -379.740227* 0.0002 FIRE: 15 13:35:53 -379.740228* 0.0001 FIRE: 16 13:35:53 -379.740227* 0.0001 FIRE: 17 13:35:53 -379.740227* 0.0001 FIRE: 18 13:35:53 -379.740227* 0.0001 FIRE: 19 13:35:53 -379.740228* 0.0001 FIRE: 20 13:35:53 -379.740228* 0.0001 Optimization terminated successfully. Current function value: 0.633522 Iterations: 218 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.6335222566038965 Vacancy Formation Energy (unrelaxed): 0.6389593343707816 Unrelaxed Cell Volume: 5734.176030107839 Relaxed Cell Volume: 5729.116931824067 Relaxation Volume: 5.059098283772073 Relaxed Cell Vector: [15.941817490570191, -7.970908875370389, 13.806019334669198, 3.032638762204778e-08, -1.185712357662943e-07, 26.030381623136954] Unrelaxed Cell Vector: [15.947224656885515, -7.973612328442758, 13.810701672720434, 0.0, 0.0, 26.035754301221026] Relaxed Cell: [[ 1.59418175e+01 0.00000000e+00 0.00000000e+00] [-7.97090888e+00 1.38060193e+01 0.00000000e+00] [ 3.03263876e-08 -1.18571236e-07 2.60303816e+01]] Unrelaxed Cell: [[15.94722466 0. 0. ] [-7.97361233 13.81070167 0. ] [ 0. 0. 26.0357543 ]] Supercell Size: 6 Unrelaxed Cell: [[19.13666959 0. 0. ] [-9.56833479 16.57284201 0. ] [ 0. 0. 31.24290516]] Unrelaxed Cell Vector: [19.136669588262617, -9.568334794131308, 16.57284200726452, 0.0, 0.0, 31.24290516146523] Unrelaxed Cell Energy: -659.925541948947 Energy of Unrelaxed Cell With Vacancy: -659.925541948947 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:59 -657.758977* 0.0457 FIRE: 1 13:35:59 -657.759183* 0.0445 FIRE: 2 13:35:59 -657.759573* 0.0423 FIRE: 3 13:35:59 -657.760110* 0.0391 FIRE: 4 13:35:59 -657.760741* 0.0349 FIRE: 5 13:35:59 -657.761408* 0.0300 FIRE: 6 13:35:59 -657.762052* 0.0245 FIRE: 7 13:35:59 -657.762621* 0.0185 FIRE: 8 13:35:59 -657.763119* 0.0119 FIRE: 9 13:35:59 -657.763485* 0.0073 FIRE: 10 13:35:59 -657.763683* 0.0070 FIRE: 11 13:35:59 -657.763725* 0.0098 FIRE: 12 13:35:59 -657.763737* 0.0096 FIRE: 13 13:35:59 -657.763759* 0.0093 FIRE: 14 13:35:59 -657.763791* 0.0087 FIRE: 15 13:35:59 -657.763830* 0.0080 FIRE: 16 13:35:59 -657.763874* 0.0071 FIRE: 17 13:35:59 -657.763920* 0.0061 FIRE: 18 13:35:59 -657.763965* 0.0050 FIRE: 19 13:35:59 -657.764012* 0.0037 FIRE: 20 13:35:59 -657.764055* 0.0027 FIRE: 21 13:35:59 -657.764091* 0.0023 FIRE: 22 13:35:59 -657.764115* 0.0017 FIRE: 23 13:35:59 -657.764125* 0.0029 FIRE: 24 13:35:59 -657.764127* 0.0041 FIRE: 25 13:35:59 -657.764128* 0.0041 FIRE: 26 13:35:59 -657.764131* 0.0040 FIRE: 27 13:35:59 -657.764134* 0.0038 FIRE: 28 13:35:59 -657.764139* 0.0036 FIRE: 29 13:35:59 -657.764144* 0.0033 FIRE: 30 13:35:59 -657.764149* 0.0030 FIRE: 31 13:35:59 -657.764155* 0.0027 FIRE: 32 13:35:59 -657.764161* 0.0023 FIRE: 33 13:35:59 -657.764167* 0.0018 FIRE: 34 13:35:59 -657.764173* 0.0013 FIRE: 35 13:35:59 -657.764179* 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633512 Iterations: 206 Function evaluations: 428 Current VFE: 0.6335123864870411 Energy of Supercell: -659.925541948947 Unrelaxed Cell Volume: 9908.656180026337 Current Relaxed Cell Volume: 9903.601500093813 Current Relaxation Volume: 5.054679932523868 Current Cell: [[ 1.91328914e+01 0.00000000e+00 0.00000000e+00] [-9.56644514e+00 1.65695699e+01 0.00000000e+00] [-6.59721850e-06 1.22912619e-04 3.12393015e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:07 -657.764424* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633512 Iterations: 205 Function evaluations: 425 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:12 -657.764424* 0.0010 FIRE: 1 13:36:12 -657.764425* 0.0010 FIRE: 2 13:36:12 -657.764425* 0.0009 FIRE: 3 13:36:12 -657.764427* 0.0009 FIRE: 4 13:36:12 -657.764428* 0.0008 FIRE: 5 13:36:12 -657.764430* 0.0008 FIRE: 6 13:36:12 -657.764432* 0.0007 FIRE: 7 13:36:12 -657.764435* 0.0007 FIRE: 8 13:36:12 -657.764437* 0.0006 FIRE: 9 13:36:12 -657.764440* 0.0006 FIRE: 10 13:36:12 -657.764444* 0.0005 FIRE: 11 13:36:12 -657.764448* 0.0004 FIRE: 12 13:36:12 -657.764452* 0.0004 FIRE: 13 13:36:12 -657.764456* 0.0003 FIRE: 14 13:36:12 -657.764459* 0.0002 FIRE: 15 13:36:12 -657.764462* 0.0002 FIRE: 16 13:36:12 -657.764464* 0.0002 FIRE: 17 13:36:12 -657.764464* 0.0002 FIRE: 18 13:36:12 -657.764464* 0.0002 FIRE: 19 13:36:12 -657.764464* 0.0002 FIRE: 20 13:36:12 -657.764464* 0.0002 Optimization terminated successfully. Current function value: 0.633473 Iterations: 319 Function evaluations: 657 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6334725419455935 Vacancy Formation Energy (unrelaxed): 0.6389593343704973 Unrelaxed Cell Volume: 9908.656180026337 Relaxed Cell Volume: 9903.601500093813 Relaxation Volume: 5.054679932523868 Relaxed Cell Vector: [19.132914618600942, -9.566456941359155, 16.569590945031038, -9.335946788199027e-06, -5.875580703506768e-07, 31.239200420141174] Unrelaxed Cell Vector: [19.136669588262617, -9.568334794131308, 16.57284200726452, 0.0, 0.0, 31.24290516146523] Relaxed Cell: [[ 1.91329146e+01 0.00000000e+00 0.00000000e+00] [-9.56645694e+00 1.65695909e+01 0.00000000e+00] [-9.33594679e-06 -5.87558070e-07 3.12392004e+01]] Unrelaxed Cell: [[19.13666959 0. 0. ] [-9.56833479 16.57284201 0. ] [ 0. 0. 31.24290516]] Supercell Size: 7 Unrelaxed Cell: [[ 22.32611452 0. 0. ] [-11.16305726 19.33498234 0. ] [ 0. 0. 36.45005602]] Unrelaxed Cell Vector: [22.32611451963972, -11.16305725981986, 19.334982341808608, 0.0, 0.0, 36.450056021709436] Unrelaxed Cell Energy: -1047.9373189280861 Energy of Unrelaxed Cell With Vacancy: -1047.9373189280861 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:26 -1045.770754* 0.0457 FIRE: 1 13:36:26 -1045.770960* 0.0445 FIRE: 2 13:36:26 -1045.771350* 0.0423 FIRE: 3 13:36:26 -1045.771888* 0.0391 FIRE: 4 13:36:26 -1045.772519* 0.0349 FIRE: 5 13:36:26 -1045.773187* 0.0300 FIRE: 6 13:36:26 -1045.773832* 0.0245 FIRE: 7 13:36:26 -1045.774403* 0.0185 FIRE: 8 13:36:26 -1045.774904* 0.0119 FIRE: 9 13:36:26 -1045.775275* 0.0073 FIRE: 10 13:36:26 -1045.775482* 0.0070 FIRE: 11 13:36:26 -1045.775538* 0.0098 FIRE: 12 13:36:26 -1045.775550* 0.0096 FIRE: 13 13:36:26 -1045.775573* 0.0092 FIRE: 14 13:36:26 -1045.775606* 0.0087 FIRE: 15 13:36:26 -1045.775647* 0.0080 FIRE: 16 13:36:26 -1045.775693* 0.0071 FIRE: 17 13:36:26 -1045.775741* 0.0061 FIRE: 18 13:36:26 -1045.775789* 0.0049 FIRE: 19 13:36:26 -1045.775839* 0.0036 FIRE: 20 13:36:26 -1045.775887* 0.0028 FIRE: 21 13:36:26 -1045.775928* 0.0024 FIRE: 22 13:36:26 -1045.775959* 0.0018 FIRE: 23 13:36:26 -1045.775977* 0.0030 FIRE: 24 13:36:26 -1045.775987* 0.0042 FIRE: 25 13:36:26 -1045.775995* 0.0050 FIRE: 26 13:36:26 -1045.776006* 0.0051 FIRE: 27 13:36:26 -1045.776023* 0.0045 FIRE: 28 13:36:26 -1045.776043* 0.0032 FIRE: 29 13:36:26 -1045.776056* 0.0018 FIRE: 30 13:36:26 -1045.776057* 0.0016 FIRE: 31 13:36:26 -1045.776059* 0.0015 FIRE: 32 13:36:26 -1045.776063* 0.0015 FIRE: 33 13:36:26 -1045.776068* 0.0013 FIRE: 34 13:36:26 -1045.776073* 0.0012 FIRE: 35 13:36:26 -1045.776079* 0.0010 FIRE: 36 13:36:27 -1045.776084* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633476 Iterations: 276 Function evaluations: 533 Current VFE: 0.6334760489785367 Energy of Supercell: -1047.9373189280861 Unrelaxed Cell Volume: 15734.579026615898 Current Relaxed Cell Volume: 15729.53191864449 Current Relaxation Volume: 5.047107971407968 Current Cell: [[ 2.23233657e+01 0.00000000e+00 0.00000000e+00] [-1.11616831e+01 1.93326020e+01 0.00000000e+00] [ 6.26525738e-05 5.77719017e-05 3.64473381e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:39 -1045.776237* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.633476 Iterations: 238 Function evaluations: 478 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:50 -1045.776237* 0.0008 FIRE: 1 13:36:50 -1045.776238* 0.0008 FIRE: 2 13:36:50 -1045.776239* 0.0008 FIRE: 3 13:36:50 -1045.776240* 0.0008 FIRE: 4 13:36:50 -1045.776241* 0.0007 FIRE: 5 13:36:50 -1045.776242* 0.0007 FIRE: 6 13:36:50 -1045.776244* 0.0006 FIRE: 7 13:36:50 -1045.776246* 0.0005 FIRE: 8 13:36:50 -1045.776247* 0.0005 FIRE: 9 13:36:50 -1045.776250* 0.0004 FIRE: 10 13:36:50 -1045.776252* 0.0003 FIRE: 11 13:36:50 -1045.776254* 0.0003 FIRE: 12 13:36:50 -1045.776255* 0.0002 FIRE: 13 13:36:50 -1045.776256* 0.0002 FIRE: 14 13:36:50 -1045.776257* 0.0002 FIRE: 15 13:36:50 -1045.776257* 0.0002 FIRE: 16 13:36:50 -1045.776257* 0.0002 FIRE: 17 13:36:50 -1045.776257* 0.0002 FIRE: 18 13:36:50 -1045.776257* 0.0002 FIRE: 19 13:36:50 -1045.776257* 0.0001 FIRE: 20 13:36:50 -1045.776257* 0.0001 Optimization terminated successfully. Current function value: 0.633456 Iterations: 220 Function evaluations: 493 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6334560958828206 Vacancy Formation Energy (unrelaxed): 0.6389593343708384 Unrelaxed Cell Volume: 15734.579026615898 Relaxed Cell Volume: 15729.53191864449 Relaxation Volume: 5.047107971407968 Relaxed Cell Vector: [22.32335131052511, -11.161675379218464, 19.33258873357407, 6.200883539095283e-05, 5.919275860363141e-05, 36.447362860065326] Unrelaxed Cell Vector: [22.32611451963972, -11.16305725981986, 19.334982341808608, 0.0, 0.0, 36.450056021709436] Relaxed Cell: [[ 2.23233513e+01 0.00000000e+00 0.00000000e+00] [-1.11616754e+01 1.93325887e+01 0.00000000e+00] [ 6.20088354e-05 5.91927586e-05 3.64473629e+01]] Unrelaxed Cell: [[ 22.32611452 0. 0. ] [-11.16305726 19.33498234 0. ] [ 0. 0. 36.45005602]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6389593343707816, 0.6389593343704973, 0.6389593343708384] Formation Energy By Size: [0.6335222566038965, 0.6334725419455935, 0.6334560958828206] Relaxation Volume By Size: [5.059098283772073, 5.054679932523868, 5.047107971407968] [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: [0.63895933 0.63895933] Fitting Results: (array([6.38959334e-01, 8.42725559e-11]), 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: [0.63352226 0.63347254] Fitting Results: (array([0.63340425, 0.0147505 ]), 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: [5.05909828 5.05467993] Fitting Results: (array([5.04861077, 1.31093938]), 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: [0.63895933 0.63895933] Fitting Results: (array([ 6.38959334e-01, -1.98943245e-10]), 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: [0.63347254 0.6334561 ] Fitting Results: (array([0.63342812, 0.00959414]), 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: [5.05467993 5.04710797] Fitting Results: (array([5.03422968, 4.41725555]), 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: [0.63895933 0.63895933 0.63895933] Fitting Results: (array([6.38959334e-01, 2.13061904e-12]), array([6.67399867e-26]), 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: [0.63352226 0.63347254 0.6334561 ] Fitting Results: (array([0.63341495, 0.0132538 ]), array([2.21036275e-11]), 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: [5.05909828 5.05467993 5.04710797] Fitting Results: (array([5.04216376, 2.21259112]), array([8.02173032e-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: [0.63895933 0.63895933 0.63895933] Fitting Results: (array([ 6.38959334e-01, -1.71858408e-09, 7.33543062e-09]), 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: [0.63352226 0.63347254 0.6334561 ] Fitting Results: (array([ 0.63345315, -0.01806086, 0.1334948 ]), 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: [5.05909828 5.05467993 5.04710797] Fitting Results: (array([ 5.01915272, 21.07728833, -80.42046593]), 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: [0.63895933 0.63895933 0.63895933] Fitting Results: (array([ 6.38959334e-01, -8.92173612e-10, 1.71961301e-08]), 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: [0.63352226 0.63347254 0.6334561 ] Fitting Results: (array([ 0.63344628, -0.00302132, 0.31294603]), 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: [5.05909828 5.05467993 5.04710797] Fitting Results: (array([ 5.02328979, 12.01710929, -188.52619128]), 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: [0.63895933 0.63895933 0.63895933] Fitting Results: (array([ 6.38959334e-01, -6.19416342e-10, 5.57252886e-08]), 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: [0.63352226 0.63347254 0.6334561 ] Fitting Results: (array([0.63344181, 0.00194249, 1.01412396]), 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: [5.05909828 5.05467993 5.04710797] Fitting Results: (array([ 5.02598364, 9.02679179, -610.93259557]), 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: [[0.6389593343701072, 0.6389593343714185], [0.638959334370695], [0.6389593343727936], [0.6389593343724163], [0.6389593343721708]] Formation Energy Fits By Size: [[0.633404252579793, 0.633428124626451], [0.6334149543603435], [0.6334531517721407], [0.6334462844026717], [0.633441812726599]] Relaxation Volume Fits By Size: [[5.04861076872139, 5.0342296753368325], [5.042163759477369], [5.019152722594953], [5.023289790650161], [5.025983635552108]] [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" 0.6389593343714185 "source-unit" "eV" "source-std-uncert-value" 1.9953095716118744e-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" 3.189444931377103 "source-unit" "angstrom" } "host-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "host-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5276054211783172 "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" 3.189444931377103 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } } { "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" 0.633428124626451 "source-unit" "eV" "source-std-uncert-value" 3.200756238808184e-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" 3.189444931377103 "source-unit" "angstrom" } "host-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "host-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5276054211783172 "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" 3.189444931377103 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.0342296753368325 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018217889039280934 } "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" 3.189444931377103 "source-unit" "angstrom" } "host-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "host-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } } ]