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: V bcc MEAM_LAMMPS_LeeBaskesKim_2001_V__MO_868364924829_001 [3.031088918447495] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.15544459 0. 0. ] [ 0. 15.15544459 0. ] [ 0. 0. 15.15544459]] Unrelaxed Cell Vector: [15.155444592237474, 0.0, 15.155444592237474, 0.0, 0.0, 15.155444592237474] Unrelaxed Cell Energy: -1325.000000736623 Energy of Unrelaxed Cell With Vacancy: -1325.000000736623 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:38 -1317.342327* 0.4998 FIRE: 1 19:10:38 -1317.365132* 0.4737 FIRE: 2 19:10:38 -1317.406299* 0.4228 FIRE: 3 19:10:38 -1317.457892* 0.3499 FIRE: 4 19:10:38 -1317.510271* 0.2598 FIRE: 5 19:10:38 -1317.554378* 0.1595 FIRE: 6 19:10:38 -1317.583990* 0.0792 FIRE: 7 19:10:38 -1317.597396* 0.0555 FIRE: 8 19:10:38 -1317.597023* 0.1085 FIRE: 9 19:10:38 -1317.597535* 0.1065 FIRE: 10 19:10:38 -1317.598521* 0.1026 FIRE: 11 19:10:38 -1317.599907* 0.0968 FIRE: 12 19:10:38 -1317.601593* 0.0891 FIRE: 13 19:10:38 -1317.603453* 0.0799 FIRE: 14 19:10:38 -1317.605353* 0.0690 FIRE: 15 19:10:38 -1317.607157* 0.0569 FIRE: 16 19:10:38 -1317.608886* 0.0423 FIRE: 17 19:10:38 -1317.610316* 0.0250 FIRE: 18 19:10:38 -1317.611181* 0.0108 FIRE: 19 19:10:38 -1317.611291* 0.0144 FIRE: 20 19:10:38 -1317.611302* 0.0142 FIRE: 21 19:10:38 -1317.611324* 0.0139 FIRE: 22 19:10:38 -1317.611356* 0.0134 FIRE: 23 19:10:38 -1317.611395* 0.0127 FIRE: 24 19:10:38 -1317.611441* 0.0119 FIRE: 25 19:10:38 -1317.611491* 0.0109 FIRE: 26 19:10:38 -1317.611543* 0.0098 FIRE: 27 19:10:38 -1317.611599* 0.0085 FIRE: 28 19:10:38 -1317.611656* 0.0069 FIRE: 29 19:10:38 -1317.611709* 0.0050 FIRE: 30 19:10:38 -1317.611752* 0.0029 FIRE: 31 19:10:38 -1317.611776* 0.0028 FIRE: 32 19:10:38 -1317.611781* 0.0033 FIRE: 33 19:10:38 -1317.611781* 0.0033 FIRE: 34 19:10:38 -1317.611782* 0.0032 FIRE: 35 19:10:38 -1317.611784* 0.0031 FIRE: 36 19:10:38 -1317.611786* 0.0030 FIRE: 37 19:10:38 -1317.611788* 0.0028 FIRE: 38 19:10:38 -1317.611791* 0.0026 FIRE: 39 19:10:38 -1317.611794* 0.0024 FIRE: 40 19:10:38 -1317.611797* 0.0022 FIRE: 41 19:10:38 -1317.611801* 0.0020 FIRE: 42 19:10:38 -1317.611805* 0.0018 FIRE: 43 19:10:38 -1317.611808* 0.0015 FIRE: 44 19:10:38 -1317.611811* 0.0011 FIRE: 45 19:10:38 -1317.611814* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.080949 Iterations: 322 Function evaluations: 595 Current VFE: 2.080948863354024 Energy of Supercell: -1325.000000736623 Unrelaxed Cell Volume: 3481.016191727795 Current Relaxed Cell Volume: 3473.821956089868 Current Relaxation Volume: 7.19423563792725 Current Cell: [[ 1.51449971e+01 0.00000000e+00 0.00000000e+00] [-3.90700417e-07 1.51449966e+01 0.00000000e+00] [ 1.27782781e-04 -6.18046592e-06 1.51449967e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:41 -1317.619052* 0.0050 FIRE: 1 19:10:41 -1317.619054* 0.0047 FIRE: 2 19:10:41 -1317.619059* 0.0043 FIRE: 3 19:10:41 -1317.619065* 0.0036 FIRE: 4 19:10:41 -1317.619071* 0.0027 FIRE: 5 19:10:41 -1317.619077* 0.0018 FIRE: 6 19:10:41 -1317.619082* 0.0010 FIRE: 7 19:10:41 -1317.619084* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.080916 Iterations: 225 Function evaluations: 448 Current VFE: 2.080916443829892 Energy of Supercell: -1325.000000736623 Unrelaxed Cell Volume: 3481.016191727795 Current Relaxed Cell Volume: 3473.800311536745 Current Relaxation Volume: 7.215880191050019 Current Cell: [[ 1.51449652e+01 0.00000000e+00 0.00000000e+00] [-5.13495226e-07 1.51449655e+01 0.00000000e+00] [ 1.17352081e-06 -9.60170717e-06 1.51449653e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:45 -1317.619084* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.080916 Iterations: 188 Function evaluations: 384 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:50 -1317.619084* 0.0008 FIRE: 1 19:10:50 -1317.619084* 0.0008 FIRE: 2 19:10:50 -1317.619085* 0.0007 FIRE: 3 19:10:50 -1317.619085* 0.0006 FIRE: 4 19:10:50 -1317.619086* 0.0005 FIRE: 5 19:10:50 -1317.619086* 0.0003 FIRE: 6 19:10:50 -1317.619086* 0.0003 FIRE: 7 19:10:50 -1317.619087* 0.0003 FIRE: 8 19:10:50 -1317.619087* 0.0003 FIRE: 9 19:10:50 -1317.619087* 0.0002 FIRE: 10 19:10:50 -1317.619087* 0.0002 FIRE: 11 19:10:50 -1317.619087* 0.0002 FIRE: 12 19:10:51 -1317.619087* 0.0002 FIRE: 13 19:10:51 -1317.619087* 0.0002 FIRE: 14 19:10:51 -1317.619087* 0.0001 FIRE: 15 19:10:51 -1317.619087* 0.0001 FIRE: 16 19:10:51 -1317.619087* 0.0001 FIRE: 17 19:10:51 -1317.619087* 0.0000 FIRE: 18 19:10:51 -1317.619087* 0.0000 FIRE: 19 19:10:51 -1317.619087* 0.0001 FIRE: 20 19:10:51 -1317.619087* 0.0001 Optimization terminated successfully. Current function value: 2.080914 Iterations: 176 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.0809139624989257 Vacancy Formation Energy (unrelaxed): 2.357673449600725 Unrelaxed Cell Volume: 3481.016191727795 Relaxed Cell Volume: 3473.800311536745 Relaxation Volume: 7.215880191050019 Relaxed Cell Vector: [15.144962278462998, -5.253930527023386e-07, 15.144962727015912, 1.2228743639636798e-06, -9.197133411925794e-06, 15.144961999834736] Unrelaxed Cell Vector: [15.155444592237474, 0.0, 15.155444592237474, 0.0, 0.0, 15.155444592237474] Relaxed Cell: [[ 1.51449623e+01 0.00000000e+00 0.00000000e+00] [-5.25393053e-07 1.51449627e+01 0.00000000e+00] [ 1.22287436e-06 -9.19713341e-06 1.51449620e+01]] Unrelaxed Cell: [[15.15544459 0. 0. ] [ 0. 15.15544459 0. ] [ 0. 0. 15.15544459]] Supercell Size: 6 Unrelaxed Cell: [[18.18653351 0. 0. ] [ 0. 18.18653351 0. ] [ 0. 0. 18.18653351]] Unrelaxed Cell Vector: [18.18653351068497, 0.0, 18.18653351068497, 0.0, 0.0, 18.18653351068497] Unrelaxed Cell Energy: -2289.600001272924 Energy of Unrelaxed Cell With Vacancy: -2289.600001272924 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:59 -2281.942328* 0.4998 FIRE: 1 19:10:59 -2281.965133* 0.4737 FIRE: 2 19:10:59 -2282.006299* 0.4228 FIRE: 3 19:10:59 -2282.057894* 0.3499 FIRE: 4 19:10:59 -2282.110278* 0.2598 FIRE: 5 19:10:59 -2282.154398* 0.1595 FIRE: 6 19:10:59 -2282.184045* 0.0793 FIRE: 7 19:10:59 -2282.197535* 0.0556 FIRE: 8 19:10:59 -2282.197377* 0.1085 FIRE: 9 19:10:59 -2282.197905* 0.1065 FIRE: 10 19:10:59 -2282.198922* 0.1026 FIRE: 11 19:10:59 -2282.200357* 0.0967 FIRE: 12 19:10:59 -2282.202107* 0.0891 FIRE: 13 19:10:59 -2282.204051* 0.0798 FIRE: 14 19:10:59 -2282.206053* 0.0690 FIRE: 15 19:10:59 -2282.207979* 0.0568 FIRE: 16 19:10:59 -2282.209869* 0.0422 FIRE: 17 19:10:59 -2282.211510* 0.0251 FIRE: 18 19:10:59 -2282.212652* 0.0113 FIRE: 19 19:10:59 -2282.213109* 0.0140 FIRE: 20 19:10:59 -2282.213125* 0.0138 FIRE: 21 19:10:59 -2282.213155* 0.0135 FIRE: 22 19:10:59 -2282.213200* 0.0130 FIRE: 23 19:10:59 -2282.213256* 0.0124 FIRE: 24 19:10:59 -2282.213322* 0.0116 FIRE: 25 19:10:59 -2282.213395* 0.0107 FIRE: 26 19:10:59 -2282.213473* 0.0097 FIRE: 27 19:10:59 -2282.213562* 0.0085 FIRE: 28 19:10:59 -2282.213658* 0.0071 FIRE: 29 19:10:59 -2282.213758* 0.0054 FIRE: 30 19:10:59 -2282.213856* 0.0038 FIRE: 31 19:10:59 -2282.213945* 0.0039 FIRE: 32 19:10:59 -2282.214021* 0.0045 FIRE: 33 19:10:59 -2282.214084* 0.0053 FIRE: 34 19:10:59 -2282.214138* 0.0060 FIRE: 35 19:11:00 -2282.214187* 0.0059 FIRE: 36 19:11:00 -2282.214229* 0.0047 FIRE: 37 19:11:00 -2282.214251* 0.0026 FIRE: 38 19:11:00 -2282.214252* 0.0026 FIRE: 39 19:11:00 -2282.214255* 0.0024 FIRE: 40 19:11:00 -2282.214259* 0.0022 FIRE: 41 19:11:00 -2282.214264* 0.0019 FIRE: 42 19:11:00 -2282.214269* 0.0016 FIRE: 43 19:11:00 -2282.214273* 0.0013 FIRE: 44 19:11:00 -2282.214278* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081518 Iterations: 182 Function evaluations: 400 Current VFE: 2.0815177368076547 Energy of Supercell: -2289.600001272924 Unrelaxed Cell Volume: 6015.195979305624 Current Relaxed Cell Volume: 6007.997003780445 Current Relaxation Volume: 7.1989755251788665 Current Cell: [[1.81792750e+01 0.00000000e+00 0.00000000e+00] [8.86880586e-05 1.81792755e+01 0.00000000e+00] [1.89838338e-05 2.30498673e-05 1.81792757e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:09 -2282.218484* 0.0016 FIRE: 1 19:11:09 -2282.218485* 0.0016 FIRE: 2 19:11:09 -2282.218487* 0.0015 FIRE: 3 19:11:09 -2282.218490* 0.0013 FIRE: 4 19:11:09 -2282.218493* 0.0011 FIRE: 5 19:11:09 -2282.218495* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081506 Iterations: 341 Function evaluations: 614 Current VFE: 2.0815059692736213 Energy of Supercell: -2289.600001272924 Unrelaxed Cell Volume: 6015.195979305624 Current Relaxed Cell Volume: 6007.992243145303 Current Relaxation Volume: 7.203736160320659 Current Cell: [[ 1.81792711e+01 0.00000000e+00 0.00000000e+00] [ 5.31809372e-07 1.81792698e+01 0.00000000e+00] [-6.21291896e-06 1.59500285e-05 1.81792709e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:25 -2282.218495* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081506 Iterations: 168 Function evaluations: 351 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:35 -2282.218495* 0.0008 FIRE: 1 19:11:35 -2282.218496* 0.0008 FIRE: 2 19:11:35 -2282.218496* 0.0007 FIRE: 3 19:11:35 -2282.218496* 0.0006 FIRE: 4 19:11:35 -2282.218497* 0.0005 FIRE: 5 19:11:35 -2282.218498* 0.0003 FIRE: 6 19:11:35 -2282.218498* 0.0002 FIRE: 7 19:11:35 -2282.218498* 0.0001 FIRE: 8 19:11:35 -2282.218498* 0.0002 FIRE: 9 19:11:35 -2282.218498* 0.0002 FIRE: 10 19:11:35 -2282.218498* 0.0001 FIRE: 11 19:11:35 -2282.218498* 0.0001 FIRE: 12 19:11:35 -2282.218498* 0.0001 FIRE: 13 19:11:35 -2282.218498* 0.0001 FIRE: 14 19:11:35 -2282.218498* 0.0001 FIRE: 15 19:11:35 -2282.218498* 0.0001 FIRE: 16 19:11:35 -2282.218498* 0.0001 FIRE: 17 19:11:35 -2282.218498* 0.0001 FIRE: 18 19:11:35 -2282.218498* 0.0001 FIRE: 19 19:11:35 -2282.218498* 0.0000 FIRE: 20 19:11:35 -2282.218499* 0.0000 Optimization terminated successfully. Current function value: 2.081503 Iterations: 180 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.081502766338872 Vacancy Formation Energy (unrelaxed): 2.357673449601407 Unrelaxed Cell Volume: 6015.195979305624 Relaxed Cell Volume: 6007.992243145303 Relaxation Volume: 7.203736160320659 Relaxed Cell Vector: [18.179266484422243, 5.481810531784017e-07, 18.17926692004531, -6.307066915868004e-06, 1.548496125244682e-05, 18.179266398308528] Unrelaxed Cell Vector: [18.18653351068497, 0.0, 18.18653351068497, 0.0, 0.0, 18.18653351068497] Relaxed Cell: [[ 1.81792665e+01 0.00000000e+00 0.00000000e+00] [ 5.48181053e-07 1.81792669e+01 0.00000000e+00] [-6.30706692e-06 1.54849613e-05 1.81792664e+01]] Unrelaxed Cell: [[18.18653351 0. 0. ] [ 0. 18.18653351 0. ] [ 0. 0. 18.18653351]] Supercell Size: 7 Unrelaxed Cell: [[21.21762243 0. 0. ] [ 0. 21.21762243 0. ] [ 0. 0. 21.21762243]] Unrelaxed Cell Vector: [21.217622429132465, 0.0, 21.217622429132465, 0.0, 0.0, 21.217622429132465] Unrelaxed Cell Energy: -3635.8000020212603 Energy of Unrelaxed Cell With Vacancy: -3635.8000020212603 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:46 -3628.142329* 0.4998 FIRE: 1 19:11:47 -3628.165133* 0.4737 FIRE: 2 19:11:47 -3628.206300* 0.4228 FIRE: 3 19:11:47 -3628.257895* 0.3499 FIRE: 4 19:11:47 -3628.310279* 0.2598 FIRE: 5 19:11:47 -3628.354400* 0.1595 FIRE: 6 19:11:47 -3628.384049* 0.0793 FIRE: 7 19:11:47 -3628.397547* 0.0556 FIRE: 8 19:11:47 -3628.397413* 0.1085 FIRE: 9 19:11:47 -3628.397943* 0.1065 FIRE: 10 19:11:47 -3628.398966* 0.1026 FIRE: 11 19:11:47 -3628.400408* 0.0967 FIRE: 12 19:11:47 -3628.402171* 0.0891 FIRE: 13 19:11:47 -3628.404130* 0.0798 FIRE: 14 19:11:47 -3628.406153* 0.0690 FIRE: 15 19:11:47 -3628.408106* 0.0568 FIRE: 16 19:11:47 -3628.410036* 0.0422 FIRE: 17 19:11:47 -3628.411735* 0.0251 FIRE: 18 19:11:47 -3628.412966* 0.0114 FIRE: 19 19:11:47 -3628.413553* 0.0138 FIRE: 20 19:11:47 -3628.413529* 0.0315 FIRE: 21 19:11:47 -3628.413563* 0.0311 FIRE: 22 19:11:47 -3628.413631* 0.0303 FIRE: 23 19:11:47 -3628.413727* 0.0291 FIRE: 24 19:11:47 -3628.413848* 0.0275 FIRE: 25 19:11:47 -3628.413987* 0.0256 FIRE: 26 19:11:47 -3628.414136* 0.0234 FIRE: 27 19:11:47 -3628.414290* 0.0209 FIRE: 28 19:11:48 -3628.414455* 0.0179 FIRE: 29 19:11:48 -3628.414623* 0.0143 FIRE: 30 19:11:48 -3628.414778* 0.0101 FIRE: 31 19:11:48 -3628.414907* 0.0054 FIRE: 32 19:11:48 -3628.414997* 0.0048 FIRE: 33 19:11:48 -3628.415051* 0.0066 FIRE: 34 19:11:48 -3628.415085* 0.0082 FIRE: 35 19:11:48 -3628.415121* 0.0108 FIRE: 36 19:11:48 -3628.415179* 0.0121 FIRE: 37 19:11:48 -3628.415254* 0.0115 FIRE: 38 19:11:48 -3628.415320* 0.0090 FIRE: 39 19:11:48 -3628.415331* 0.0046 FIRE: 40 19:11:48 -3628.415334* 0.0045 FIRE: 41 19:11:48 -3628.415340* 0.0044 FIRE: 42 19:11:48 -3628.415349* 0.0041 FIRE: 43 19:11:48 -3628.415359* 0.0038 FIRE: 44 19:11:48 -3628.415369* 0.0034 FIRE: 45 19:11:48 -3628.415379* 0.0029 FIRE: 46 19:11:48 -3628.415388* 0.0024 FIRE: 47 19:11:48 -3628.415395* 0.0017 FIRE: 48 19:11:48 -3628.415400* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081947 Iterations: 419 Function evaluations: 761 Current VFE: 2.081947445793503 Energy of Supercell: -3635.8000020212603 Unrelaxed Cell Volume: 9551.908430101079 Current Relaxed Cell Volume: 9544.706762548922 Current Relaxation Volume: 7.201667552157232 Current Cell: [[2.12122882e+01 0.00000000e+00 0.00000000e+00] [1.34826337e-05 2.12122892e+01 0.00000000e+00] [4.63550520e-05 5.12480730e-05 2.12122889e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:17 -3628.418055* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.081947 Iterations: 273 Function evaluations: 512 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:36 -3628.418055* 0.0010 FIRE: 1 19:12:37 -3628.418055* 0.0009 FIRE: 2 19:12:37 -3628.418057* 0.0008 FIRE: 3 19:12:37 -3628.418058* 0.0006 FIRE: 4 19:12:37 -3628.418060* 0.0005 FIRE: 5 19:12:37 -3628.418062* 0.0004 FIRE: 6 19:12:37 -3628.418064* 0.0004 FIRE: 7 19:12:37 -3628.418065* 0.0005 FIRE: 8 19:12:37 -3628.418066* 0.0005 FIRE: 9 19:12:37 -3628.418067* 0.0005 FIRE: 10 19:12:37 -3628.418068* 0.0006 FIRE: 11 19:12:37 -3628.418068* 0.0005 FIRE: 12 19:12:37 -3628.418068* 0.0005 FIRE: 13 19:12:37 -3628.418069* 0.0004 FIRE: 14 19:12:37 -3628.418069* 0.0004 FIRE: 15 19:12:37 -3628.418069* 0.0003 FIRE: 16 19:12:37 -3628.418069* 0.0003 FIRE: 17 19:12:37 -3628.418069* 0.0002 FIRE: 18 19:12:37 -3628.418069* 0.0001 FIRE: 19 19:12:37 -3628.418069* 0.0000 FIRE: 20 19:12:37 -3628.418069* 0.0000 Optimization terminated successfully. Current function value: 2.081933 Iterations: 361 Function evaluations: 682 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.0819331863558546 Vacancy Formation Energy (unrelaxed): 2.3576734496023164 Unrelaxed Cell Volume: 9551.908430101079 Relaxed Cell Volume: 9544.706762548922 Relaxation Volume: 7.201667552157232 Relaxed Cell Vector: [21.212288532941585, -8.459241350916652e-07, 21.21228737042654, -3.3214425926551656e-07, -2.6388763258063923e-07, 21.21228811997255] Unrelaxed Cell Vector: [21.217622429132465, 0.0, 21.217622429132465, 0.0, 0.0, 21.217622429132465] Relaxed Cell: [[ 2.12122885e+01 0.00000000e+00 0.00000000e+00] [-8.45924135e-07 2.12122874e+01 0.00000000e+00] [-3.32144259e-07 -2.63887633e-07 2.12122881e+01]] Unrelaxed Cell: [[21.21762243 0. 0. ] [ 0. 21.21762243 0. ] [ 0. 0. 21.21762243]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.357673449600725, 2.357673449601407, 2.3576734496023164] Formation Energy By Size: [2.0809139624989257, 2.081502766338872, 2.0819331863558546] Relaxation Volume By Size: [7.215880191050019, 7.203736160320659, 7.201667552157232] [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: [2.35767345 2.35767345] Fitting Results: (array([ 2.35767345e+00, -2.02365938e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.08091396 2.08150277] Fitting Results: (array([ 2.08231156, -0.17470004]), 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: [7.21588019 7.20373616] Fitting Results: (array([7.1870548 , 3.60317395]), 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: [2.35767345 2.35767345] Fitting Results: (array([ 2.35767345e+00, -5.30515320e-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: [2.08150277 2.08193319] Fitting Results: (array([ 2.08266524, -0.25109416]), 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: [7.20373616 7.20166755] Fitting Results: (array([7.19814929, 1.20676411]), 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: [2.35767345 2.35767345 2.35767345] Fitting Results: (array([ 2.35767345e+00, -2.97644977e-10]), array([8.95411755e-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: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08247012, -0.1968745 ]), array([4.85172966e-09]), 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: [7.21588019 7.20373616 7.20166755] Fitting Results: (array([7.19202843, 2.90758246]), array([4.77418158e-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: [2.35767345 2.35767345 2.35767345] Fitting Results: (array([ 2.35767345e+00, -2.29073634e-09, 8.49657611e-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: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08303603, -0.66081695, 1.97779308]), 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: [7.21588019 7.20373616 7.20166755] Fitting Results: (array([ 7.20978061, -11.6458447 , 62.04146188]), 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: [2.35767345 2.35767345 2.35767345] Fitting Results: (array([ 2.35767345e+00, -1.33351109e-09, 1.99181528e-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: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08293429, -0.43799855, 4.63645407]), 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: [7.21588019 7.20373616 7.20166755] Fitting Results: (array([ 7.20658901, -4.65624639, 145.44109357]), 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: [2.35767345 2.35767345 2.35767345] Fitting Results: (array([ 2.35767345e+00, -1.01757831e-09, 6.45461977e-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: [2.08091396 2.08150277 2.08193319] Fitting Results: (array([ 2.08286804, -0.3644572 , 15.02476075]), 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: [7.21588019 7.20373616 7.20166755] Fitting Results: (array([ 7.20451081, -2.3493253 , 471.31225746]), 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: [[2.3576734496023435, 2.3576734496038636], [2.357673449603026], [2.3576734496054557], [2.3576734496050196], [2.357673449604736]] Formation Energy Fits By Size: [[2.082311562822315, 2.082665239298125], [2.082470115127621], [2.0830360291517946], [2.0829342855909387], [2.0828680354425106]] Relaxation Volume Fits By Size: [[7.187054799428682, 7.198149289454082], [7.192028432367349], [7.209780609641999], [7.206589012240778], [7.204510808964061]] [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" 2.3576734496038636 "source-unit" "eV" "source-std-uncert-value" 1.4259437648434047e-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" [ "bcc" ] } "host-a" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000002946476 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" 2.082665239298125 "source-unit" "eV" "source-std-uncert-value" 0.0003710639394316152 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000002946476 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.198149289454082 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011673439945367884 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]