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: Li bcc MEAM_LAMMPS_FuemmelerVita_2023_Li__MO_386038428339_000 [3.4419521689414982] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.20976084 0. 0. ] [ 0. 17.20976084 0. ] [ 0. 0. 17.20976084]] Unrelaxed Cell Vector: [17.209760844707493, 0.0, 17.209760844707493, 0.0, 0.0, 17.209760844707493] Unrelaxed Cell Energy: -474.6442571543367 Energy of Unrelaxed Cell With Vacancy: -474.6442571543367 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:52 -472.142348* 0.0670 FIRE: 1 16:07:52 -472.142896* 0.0668 FIRE: 2 16:07:52 -472.143983* 0.0664 FIRE: 3 16:07:52 -472.145593* 0.0658 FIRE: 4 16:07:53 -472.147700* 0.0650 FIRE: 5 16:07:53 -472.150273* 0.0639 FIRE: 6 16:07:53 -472.153280* 0.0628 FIRE: 7 16:07:53 -472.156681* 0.0614 FIRE: 8 16:07:53 -472.160860* 0.0598 FIRE: 9 16:07:53 -472.165928* 0.0577 FIRE: 10 16:07:53 -472.171998* 0.0553 FIRE: 11 16:07:53 -472.179191* 0.0524 FIRE: 12 16:07:53 -472.187626* 0.0489 FIRE: 13 16:07:53 -472.197411* 0.0449 FIRE: 14 16:07:53 -472.208609* 0.0401 FIRE: 15 16:07:53 -472.221162* 0.0345 FIRE: 16 16:07:53 -472.234715* 0.0271 FIRE: 17 16:07:53 -472.248290* 0.0209 FIRE: 18 16:07:53 -472.260252* 0.0168 FIRE: 19 16:07:53 -472.268588* 0.0150 FIRE: 20 16:07:53 -472.271509* 0.0203 FIRE: 21 16:07:53 -472.271863* 0.0197 FIRE: 22 16:07:53 -472.272537* 0.0186 FIRE: 23 16:07:53 -472.273471* 0.0169 FIRE: 24 16:07:53 -472.274582* 0.0147 FIRE: 25 16:07:53 -472.275771* 0.0121 FIRE: 26 16:07:53 -472.276940* 0.0092 FIRE: 27 16:07:53 -472.277998* 0.0071 FIRE: 28 16:07:53 -472.278951* 0.0059 FIRE: 29 16:07:53 -472.279677* 0.0044 FIRE: 30 16:07:53 -472.280086* 0.0051 FIRE: 31 16:07:53 -472.280195* 0.0084 FIRE: 32 16:07:53 -472.280215* 0.0083 FIRE: 33 16:07:53 -472.280256* 0.0081 FIRE: 34 16:07:53 -472.280315* 0.0078 FIRE: 35 16:07:53 -472.280389* 0.0074 FIRE: 36 16:07:53 -472.280476* 0.0070 FIRE: 37 16:07:53 -472.280571* 0.0065 FIRE: 38 16:07:53 -472.280672* 0.0059 FIRE: 39 16:07:53 -472.280786* 0.0052 FIRE: 40 16:07:53 -472.280907* 0.0043 FIRE: 41 16:07:53 -472.281031* 0.0033 FIRE: 42 16:07:53 -472.281149* 0.0031 FIRE: 43 16:07:53 -472.281253* 0.0029 FIRE: 44 16:07:53 -472.281340* 0.0025 FIRE: 45 16:07:53 -472.281411* 0.0020 FIRE: 46 16:07:53 -472.281476* 0.0018 FIRE: 47 16:07:53 -472.281543* 0.0022 FIRE: 48 16:07:53 -472.281611* 0.0021 FIRE: 49 16:07:53 -472.281662* 0.0015 FIRE: 50 16:07:53 -472.281664* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.461344 Iterations: 182 Function evaluations: 408 Current VFE: 0.4613443948661029 Energy of Supercell: -474.6442571543367 Unrelaxed Cell Volume: 5097.115861967759 Current Relaxed Cell Volume: 5079.732269037759 Current Relaxation Volume: 17.383592930000304 Current Cell: [[ 1.71901747e+01 0.00000000e+00 0.00000000e+00] [-5.48901057e-05 1.71901738e+01 0.00000000e+00] [ 1.11087425e-04 8.54820402e-05 1.71901738e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:01 -472.284336* 0.0018 FIRE: 1 16:08:01 -472.284336* 0.0018 FIRE: 2 16:08:01 -472.284337* 0.0017 FIRE: 3 16:08:01 -472.284338* 0.0017 FIRE: 4 16:08:01 -472.284340* 0.0016 FIRE: 5 16:08:01 -472.284342* 0.0014 FIRE: 6 16:08:01 -472.284344* 0.0013 FIRE: 7 16:08:01 -472.284346* 0.0012 FIRE: 8 16:08:01 -472.284349* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.461331 Iterations: 397 Function evaluations: 696 Current VFE: 0.4613311111234566 Energy of Supercell: -474.6442571543367 Unrelaxed Cell Volume: 5097.115861967759 Current Relaxed Cell Volume: 5079.716145761053 Current Relaxation Volume: 17.399716206706216 Current Cell: [[ 1.71901566e+01 0.00000000e+00 0.00000000e+00] [-1.61786363e-07 1.71901558e+01 0.00000000e+00] [ 1.23968372e-06 6.42278065e-07 1.71901552e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:13 -472.284349* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.461331 Iterations: 126 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:19 -472.284349* 0.0010 FIRE: 1 16:08:19 -472.284349* 0.0010 FIRE: 2 16:08:19 -472.284350* 0.0009 FIRE: 3 16:08:19 -472.284350* 0.0009 FIRE: 4 16:08:19 -472.284351* 0.0009 FIRE: 5 16:08:19 -472.284352* 0.0008 FIRE: 6 16:08:19 -472.284353* 0.0008 FIRE: 7 16:08:19 -472.284355* 0.0007 FIRE: 8 16:08:19 -472.284356* 0.0006 FIRE: 9 16:08:19 -472.284358* 0.0005 FIRE: 10 16:08:19 -472.284360* 0.0004 FIRE: 11 16:08:19 -472.284362* 0.0004 FIRE: 12 16:08:19 -472.284364* 0.0003 FIRE: 13 16:08:19 -472.284366* 0.0002 FIRE: 14 16:08:19 -472.284368* 0.0002 FIRE: 15 16:08:19 -472.284369* 0.0002 FIRE: 16 16:08:19 -472.284371* 0.0002 FIRE: 17 16:08:19 -472.284371* 0.0002 FIRE: 18 16:08:19 -472.284371* 0.0002 FIRE: 19 16:08:19 -472.284371* 0.0002 FIRE: 20 16:08:19 -472.284371* 0.0002 Optimization terminated successfully. Current function value: 0.461309 Iterations: 184 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.46130874242771824 Vacancy Formation Energy (unrelaxed): 0.6033320332628591 Unrelaxed Cell Volume: 5097.115861967759 Relaxed Cell Volume: 5079.716145761053 Relaxation Volume: 17.399716206706216 Relaxed Cell Vector: [17.19011655497738, -1.618964507229371e-07, 17.190115143071317, 1.2657618389255437e-06, 6.567754872287153e-07, 17.190114341900642] Unrelaxed Cell Vector: [17.209760844707493, 0.0, 17.209760844707493, 0.0, 0.0, 17.209760844707493] Relaxed Cell: [[ 1.71901166e+01 0.00000000e+00 0.00000000e+00] [-1.61896451e-07 1.71901151e+01 0.00000000e+00] [ 1.26576184e-06 6.56775487e-07 1.71901143e+01]] Unrelaxed Cell: [[17.20976084 0. 0. ] [ 0. 17.20976084 0. ] [ 0. 0. 17.20976084]] Supercell Size: 6 Unrelaxed Cell: [[20.65171301 0. 0. ] [ 0. 20.65171301 0. ] [ 0. 0. 20.65171301]] Unrelaxed Cell Vector: [20.65171301364899, 0.0, 20.65171301364899, 0.0, 0.0, 20.65171301364899] Unrelaxed Cell Energy: -820.1852763626724 Energy of Unrelaxed Cell With Vacancy: -820.1852763626724 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:28 -817.683367* 0.0670 FIRE: 1 16:08:28 -817.683915* 0.0668 FIRE: 2 16:08:28 -817.685003* 0.0664 FIRE: 3 16:08:28 -817.686612* 0.0658 FIRE: 4 16:08:28 -817.688719* 0.0650 FIRE: 5 16:08:28 -817.691293* 0.0639 FIRE: 6 16:08:28 -817.694299* 0.0628 FIRE: 7 16:08:28 -817.697701* 0.0614 FIRE: 8 16:08:28 -817.701880* 0.0598 FIRE: 9 16:08:28 -817.706947* 0.0577 FIRE: 10 16:08:28 -817.713018* 0.0553 FIRE: 11 16:08:28 -817.720211* 0.0524 FIRE: 12 16:08:28 -817.728647* 0.0489 FIRE: 13 16:08:28 -817.738433* 0.0449 FIRE: 14 16:08:28 -817.749634* 0.0401 FIRE: 15 16:08:28 -817.762191* 0.0345 FIRE: 16 16:08:28 -817.775748* 0.0272 FIRE: 17 16:08:28 -817.789329* 0.0210 FIRE: 18 16:08:28 -817.801310* 0.0174 FIRE: 19 16:08:28 -817.809720* 0.0158 FIRE: 20 16:08:28 -817.812863* 0.0203 FIRE: 21 16:08:28 -817.813237* 0.0197 FIRE: 22 16:08:28 -817.813952* 0.0186 FIRE: 23 16:08:28 -817.814949* 0.0169 FIRE: 24 16:08:28 -817.816147* 0.0147 FIRE: 25 16:08:29 -817.817453* 0.0121 FIRE: 26 16:08:29 -817.818770* 0.0092 FIRE: 27 16:08:29 -817.820014* 0.0078 FIRE: 28 16:08:29 -817.821223* 0.0066 FIRE: 29 16:08:29 -817.822294* 0.0052 FIRE: 30 16:08:29 -817.823148* 0.0051 FIRE: 31 16:08:29 -817.823770* 0.0084 FIRE: 32 16:08:29 -817.824230* 0.0107 FIRE: 33 16:08:29 -817.824639* 0.0116 FIRE: 34 16:08:29 -817.825094* 0.0108 FIRE: 35 16:08:29 -817.825622* 0.0084 FIRE: 36 16:08:29 -817.826128* 0.0049 FIRE: 37 16:08:29 -817.826409* 0.0045 FIRE: 38 16:08:29 -817.826447* 0.0044 FIRE: 39 16:08:29 -817.826516* 0.0040 FIRE: 40 16:08:29 -817.826605* 0.0036 FIRE: 41 16:08:29 -817.826702* 0.0030 FIRE: 42 16:08:29 -817.826793* 0.0023 FIRE: 43 16:08:29 -817.826868* 0.0015 FIRE: 44 16:08:29 -817.826920* 0.0011 FIRE: 45 16:08:29 -817.826952* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.458092 Iterations: 292 Function evaluations: 549 Current VFE: 0.45809197003131885 Energy of Supercell: -820.1852763626724 Unrelaxed Cell Volume: 8807.816209480296 Current Relaxed Cell Volume: 8789.839119190376 Current Relaxation Volume: 17.977090289919943 Current Cell: [[ 2.06376528e+01 0.00000000e+00 0.00000000e+00] [-5.82474884e-06 2.06376521e+01 0.00000000e+00] [ 2.17935948e-05 4.04141584e-06 2.06376545e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:49 -817.828607* 0.0015 FIRE: 1 16:08:49 -817.828608* 0.0015 FIRE: 2 16:08:49 -817.828610* 0.0015 FIRE: 3 16:08:49 -817.828612* 0.0014 FIRE: 4 16:08:49 -817.828615* 0.0013 FIRE: 5 16:08:49 -817.828619* 0.0012 FIRE: 6 16:08:49 -817.828623* 0.0011 FIRE: 7 16:08:49 -817.828627* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.458072 Iterations: 191 Function evaluations: 408 Current VFE: 0.45807185208013834 Energy of Supercell: -820.1852763626724 Unrelaxed Cell Volume: 8807.816209480296 Current Relaxed Cell Volume: 8789.82796986138 Current Relaxation Volume: 17.98823961891503 Current Cell: [[ 2.06376451e+01 0.00000000e+00 0.00000000e+00] [-9.99433365e-06 2.06376439e+01 0.00000000e+00] [ 1.91272602e-06 4.42341344e-06 2.06376443e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:02 -817.828627* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.458072 Iterations: 111 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:11 -817.828627* 0.0010 FIRE: 1 16:09:11 -817.828628* 0.0010 FIRE: 2 16:09:11 -817.828629* 0.0010 FIRE: 3 16:09:11 -817.828630* 0.0009 FIRE: 4 16:09:11 -817.828632* 0.0009 FIRE: 5 16:09:11 -817.828634* 0.0008 FIRE: 6 16:09:11 -817.828637* 0.0008 FIRE: 7 16:09:11 -817.828639* 0.0007 FIRE: 8 16:09:11 -817.828643* 0.0006 FIRE: 9 16:09:11 -817.828646* 0.0005 FIRE: 10 16:09:11 -817.828650* 0.0004 FIRE: 11 16:09:11 -817.828654* 0.0004 FIRE: 12 16:09:11 -817.828658* 0.0005 FIRE: 13 16:09:11 -817.828662* 0.0005 FIRE: 14 16:09:11 -817.828666* 0.0004 FIRE: 15 16:09:11 -817.828670* 0.0004 FIRE: 16 16:09:11 -817.828673* 0.0005 FIRE: 17 16:09:11 -817.828677* 0.0006 FIRE: 18 16:09:12 -817.828680* 0.0005 FIRE: 19 16:09:12 -817.828683* 0.0004 FIRE: 20 16:09:12 -817.828684* 0.0003 Optimization terminated successfully. Current function value: 0.458015 Iterations: 195 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.4580153133549629 Vacancy Formation Energy (unrelaxed): 0.6033320332618359 Unrelaxed Cell Volume: 8807.816209480296 Relaxed Cell Volume: 8789.82796986138 Relaxation Volume: 17.98823961891503 Relaxed Cell Vector: [20.637658862734753, -1.0098077413930291e-05, 20.63765831920772, 1.962745874197282e-06, 4.382470286948013e-06, 20.637660219331167] Unrelaxed Cell Vector: [20.65171301364899, 0.0, 20.65171301364899, 0.0, 0.0, 20.65171301364899] Relaxed Cell: [[ 2.06376589e+01 0.00000000e+00 0.00000000e+00] [-1.00980774e-05 2.06376583e+01 0.00000000e+00] [ 1.96274587e-06 4.38247029e-06 2.06376602e+01]] Unrelaxed Cell: [[20.65171301 0. 0. ] [ 0. 20.65171301 0. ] [ 0. 0. 20.65171301]] Supercell Size: 7 Unrelaxed Cell: [[24.09366518 0. 0. ] [ 0. 24.09366518 0. ] [ 0. 0. 24.09366518]] Unrelaxed Cell Vector: [24.093665182590488, 0.0, 24.093665182590488, 0.0, 0.0, 24.093665182590488] Unrelaxed Cell Energy: -1302.4238416314795 Energy of Unrelaxed Cell With Vacancy: -1302.4238416314795 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:27 -1299.921933* 0.0670 FIRE: 1 16:09:27 -1299.922481* 0.0668 FIRE: 2 16:09:27 -1299.923568* 0.0664 FIRE: 3 16:09:27 -1299.925177* 0.0658 FIRE: 4 16:09:27 -1299.927284* 0.0650 FIRE: 5 16:09:27 -1299.929858* 0.0639 FIRE: 6 16:09:27 -1299.932864* 0.0628 FIRE: 7 16:09:28 -1299.936266* 0.0614 FIRE: 8 16:09:28 -1299.940445* 0.0598 FIRE: 9 16:09:28 -1299.945512* 0.0577 FIRE: 10 16:09:28 -1299.951583* 0.0553 FIRE: 11 16:09:28 -1299.958776* 0.0524 FIRE: 12 16:09:28 -1299.967212* 0.0489 FIRE: 13 16:09:28 -1299.976999* 0.0449 FIRE: 14 16:09:28 -1299.988200* 0.0401 FIRE: 15 16:09:28 -1300.000757* 0.0345 FIRE: 16 16:09:28 -1300.014315* 0.0272 FIRE: 17 16:09:28 -1300.027897* 0.0210 FIRE: 18 16:09:28 -1300.039881* 0.0174 FIRE: 19 16:09:28 -1300.048292* 0.0159 FIRE: 20 16:09:28 -1300.051442* 0.0203 FIRE: 21 16:09:28 -1300.051817* 0.0197 FIRE: 22 16:09:28 -1300.052534* 0.0186 FIRE: 23 16:09:28 -1300.053535* 0.0169 FIRE: 24 16:09:28 -1300.054740* 0.0147 FIRE: 25 16:09:28 -1300.056054* 0.0121 FIRE: 26 16:09:28 -1300.057384* 0.0092 FIRE: 27 16:09:28 -1300.058646* 0.0080 FIRE: 28 16:09:28 -1300.059882* 0.0068 FIRE: 29 16:09:28 -1300.060999* 0.0054 FIRE: 30 16:09:28 -1300.061927* 0.0051 FIRE: 31 16:09:28 -1300.062670* 0.0083 FIRE: 32 16:09:28 -1300.063313* 0.0107 FIRE: 33 16:09:28 -1300.063979* 0.0117 FIRE: 34 16:09:28 -1300.064755* 0.0110 FIRE: 35 16:09:28 -1300.065621* 0.0086 FIRE: 36 16:09:28 -1300.066402* 0.0047 FIRE: 37 16:09:28 -1300.066834* 0.0039 FIRE: 38 16:09:29 -1300.066766* 0.0043 FIRE: 39 16:09:29 -1300.066816* 0.0040 FIRE: 40 16:09:29 -1300.066905* 0.0036 FIRE: 41 16:09:29 -1300.067016* 0.0031 FIRE: 42 16:09:29 -1300.067129* 0.0025 FIRE: 43 16:09:29 -1300.067223* 0.0017 FIRE: 44 16:09:29 -1300.067285* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.456890 Iterations: 181 Function evaluations: 401 Current VFE: 0.4568903849435628 Energy of Supercell: -1302.4238416314795 Unrelaxed Cell Volume: 13986.48592523952 Current Relaxed Cell Volume: 13968.113331574701 Current Relaxation Volume: 18.37259366481885 Current Cell: [[2.40831109e+01 0.00000000e+00 0.00000000e+00] [1.26583703e-05 2.40831098e+01 0.00000000e+00] [9.58464830e-05 2.66004286e-06 2.40831117e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:50 -1300.068374* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.456890 Iterations: 186 Function evaluations: 395 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:08 -1300.068374* 0.0009 FIRE: 1 16:10:08 -1300.068375* 0.0009 FIRE: 2 16:10:08 -1300.068376* 0.0009 FIRE: 3 16:10:08 -1300.068378* 0.0009 FIRE: 4 16:10:08 -1300.068381* 0.0009 FIRE: 5 16:10:09 -1300.068384* 0.0009 FIRE: 6 16:10:09 -1300.068388* 0.0009 FIRE: 7 16:10:09 -1300.068392* 0.0008 FIRE: 8 16:10:09 -1300.068398* 0.0008 FIRE: 9 16:10:09 -1300.068404* 0.0008 FIRE: 10 16:10:09 -1300.068411* 0.0007 FIRE: 11 16:10:09 -1300.068420* 0.0007 FIRE: 12 16:10:09 -1300.068430* 0.0006 FIRE: 13 16:10:09 -1300.068440* 0.0006 FIRE: 14 16:10:09 -1300.068452* 0.0005 FIRE: 15 16:10:09 -1300.068464* 0.0005 FIRE: 16 16:10:09 -1300.068475* 0.0004 FIRE: 17 16:10:09 -1300.068486* 0.0004 FIRE: 18 16:10:09 -1300.068495* 0.0004 FIRE: 19 16:10:09 -1300.068501* 0.0003 FIRE: 20 16:10:09 -1300.068505* 0.0003 Optimization terminated successfully. Current function value: 0.456760 Iterations: 260 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.45675980303690267 Vacancy Formation Energy (unrelaxed): 0.6033320332628591 Unrelaxed Cell Volume: 13986.48592523952 Relaxed Cell Volume: 13968.113331574701 Relaxation Volume: 18.37259366481885 Relaxed Cell Vector: [24.083185292353278, 1.926017454763163e-05, 24.083183423595223, 2.56956750709385e-07, 2.3613587186691784e-06, 24.083182326773958] Unrelaxed Cell Vector: [24.093665182590488, 0.0, 24.093665182590488, 0.0, 0.0, 24.093665182590488] Relaxed Cell: [[2.40831853e+01 0.00000000e+00 0.00000000e+00] [1.92601745e-05 2.40831834e+01 0.00000000e+00] [2.56956751e-07 2.36135872e-06 2.40831823e+01]] Unrelaxed Cell: [[24.09366518 0. 0. ] [ 0. 24.09366518 0. ] [ 0. 0. 24.09366518]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6033320332628591, 0.6033320332618359, 0.6033320332628591] Formation Energy By Size: [0.46130874242771824, 0.4580153133549629, 0.45675980303690267] Relaxation Volume By Size: [17.399716206706216, 17.98823961891503, 18.37259366481885] [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: [0.60333203 0.60333203] Fitting Results: (array([6.03332033e-01, 3.03548909e-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: [0.46130874 0.45801531] Fitting Results: (array([0.45349137, 0.97717126]), 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: [17.39971621 17.98823962] Fitting Results: (array([ 18.7966509 , -174.61683659]), 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: [0.60333203 0.60333203] Fitting Results: (array([ 6.03332033e-01, -5.96921331e-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: [0.45801531 0.4567598 ] Fitting Results: (array([0.45462445, 0.73242715]), 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: [17.98823962 18.37259366] Fitting Results: (array([ 19.02629818, -224.22065002]), 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: [0.60333203 0.60333203 0.60333203] Fitting Results: (array([6.03332033e-01, 4.22289962e-11]), array([6.74141816e-25]), 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: [0.46130874 0.45801531 0.4567598 ] Fitting Results: (array([0.45399933, 0.90613086]), array([4.97967777e-08]), 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: [17.39971621 17.98823962 18.37259366] Fitting Results: (array([ 18.89960122, -189.01503753]), array([0.00204553]), 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: [0.60333203 0.60333203 0.60333203] Fitting Results: (array([ 6.03332033e-01, -5.42656348e-09, 2.33135382e-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: [0.46130874 0.45801531 0.4567598 ] Fitting Results: (array([ 0.45581235, -0.5802032 , 6.33626273]), 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: [17.39971621 17.98823962 18.37259366] Fitting Results: (array([ 19.26705743, -490.25962104, 1284.20983838]), 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: [0.60333203 0.60333203 0.60333203] Fitting Results: (array([ 6.03332033e-01, -2.80005756e-09, 5.46529109e-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: [0.46130874 0.45801531 0.4567598 ] Fitting Results: (array([ 0.45548639, 0.13364089, 14.8538244 ]), 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: [17.39971621 17.98823962 18.37259366] Fitting Results: (array([ 19.20099386, -345.58039135, 3010.51712202]), 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: [0.60333203 0.60333203 0.60333203] Fitting Results: (array([ 6.03332033e-01, -1.93317771e-09, 1.77106663e-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: [0.46130874 0.45801531 0.4567598 ] Fitting Results: (array([ 0.45527415, 0.36924556, 48.13487948]), 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: [17.39971621 17.98823962 18.37259366] Fitting Results: (array([ 19.15797667, -297.82892525, 9755.79587599]), 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: [[0.6033320332604306, 0.6033320332645995], [0.6033320332622994], [0.6033320332689699], [0.6033320332677706], [0.6033320332669899]] Formation Energy Fits By Size: [[0.45349137232095843, 0.45462444690539877], [0.45399932690582295], [0.45581234767940865], [0.45548639147134407], [0.4552741456350091]] Relaxation Volume Fits By Size: [[18.796650899421646, 19.026298183836378], [18.89960121939355], [19.267057433626], [19.200993858422652], [19.15797667260629]] [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" 0.6033320332645995 "source-unit" "eV" "source-std-uncert-value" 0.00013058190666015443 } "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" 3.4419521689414982 "source-unit" "angstrom" } "host-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-c" { "source-value" 3.4419521689414982 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8985770286172268 "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" 3.4419521689414982 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4419521689414982 "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" [ "Li" ] } } { "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" 0.45462444690539877 "source-unit" "eV" "source-std-uncert-value" 0.0011950564351695962 } "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" 3.4419521689414982 "source-unit" "angstrom" } "host-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-c" { "source-value" 3.4419521689414982 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8985770286172268 "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" 3.4419521689414982 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4419521689414982 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 19.026298183836378 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2721323987421241 } "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" 3.4419521689414982 "source-unit" "angstrom" } "host-b" { "source-value" 3.4419521689414982 "source-unit" "angstrom" } "host-c" { "source-value" 3.4419521689414982 "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" [ "Li" ] } } ]