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: Pt fcc EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 [3.975674146413804] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.90269659 0. 0. ] [ 0. 15.90269659 0. ] [ 0. 0. 15.90269659]] Unrelaxed Cell Vector: [15.902696585655216, 0.0, 15.902696585655216, 0.0, 0.0, 15.902696585655216] Unrelaxed Cell Energy: -1409.5477007913582 Energy of Unrelaxed Cell With Vacancy: -1409.5477007913582 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:39 -1402.057985* 0.2566 FIRE: 1 18:57:39 -1402.066359* 0.2416 FIRE: 2 18:57:39 -1402.081364* 0.2125 FIRE: 3 18:57:39 -1402.099893* 0.1707 FIRE: 4 18:57:39 -1402.118172* 0.1186 FIRE: 5 18:57:39 -1402.132652* 0.0598 FIRE: 6 18:57:39 -1402.141009* 0.0429 FIRE: 7 18:57:39 -1402.143165* 0.0522 FIRE: 8 18:57:39 -1402.143366* 0.0509 FIRE: 9 18:57:39 -1402.143753* 0.0484 FIRE: 10 18:57:39 -1402.144297* 0.0446 FIRE: 11 18:57:39 -1402.144959* 0.0398 FIRE: 12 18:57:39 -1402.145690* 0.0340 FIRE: 13 18:57:39 -1402.146440* 0.0274 FIRE: 14 18:57:39 -1402.147157* 0.0201 FIRE: 15 18:57:39 -1402.147858* 0.0126 FIRE: 16 18:57:39 -1402.148466* 0.0098 FIRE: 17 18:57:39 -1402.148901* 0.0079 FIRE: 18 18:57:39 -1402.149113* 0.0171 FIRE: 19 18:57:39 -1402.149129* 0.0241 FIRE: 20 18:57:39 -1402.149143* 0.0238 FIRE: 21 18:57:39 -1402.149171* 0.0232 FIRE: 22 18:57:39 -1402.149210* 0.0222 FIRE: 23 18:57:39 -1402.149260* 0.0210 FIRE: 24 18:57:39 -1402.149316* 0.0195 FIRE: 25 18:57:39 -1402.149377* 0.0177 FIRE: 26 18:57:39 -1402.149439* 0.0157 FIRE: 27 18:57:39 -1402.149505* 0.0133 FIRE: 28 18:57:39 -1402.149569* 0.0104 FIRE: 29 18:57:39 -1402.149626* 0.0071 FIRE: 30 18:57:39 -1402.149668* 0.0033 FIRE: 31 18:57:39 -1402.149687* 0.0033 FIRE: 32 18:57:39 -1402.149687* 0.0043 FIRE: 33 18:57:39 -1402.149688* 0.0042 FIRE: 34 18:57:39 -1402.149690* 0.0041 FIRE: 35 18:57:39 -1402.149693* 0.0039 FIRE: 36 18:57:39 -1402.149696* 0.0037 FIRE: 37 18:57:39 -1402.149701* 0.0034 FIRE: 38 18:57:39 -1402.149706* 0.0030 FIRE: 39 18:57:39 -1402.149711* 0.0028 FIRE: 40 18:57:39 -1402.149717* 0.0025 FIRE: 41 18:57:39 -1402.149723* 0.0021 FIRE: 42 18:57:39 -1402.149729* 0.0017 FIRE: 43 18:57:39 -1402.149735* 0.0015 FIRE: 44 18:57:39 -1402.149739* 0.0012 FIRE: 45 18:57:39 -1402.149742* 0.0014 FIRE: 46 18:57:39 -1402.149743* 0.0020 FIRE: 47 18:57:39 -1402.149744* 0.0024 FIRE: 48 18:57:39 -1402.149744* 0.0024 FIRE: 49 18:57:39 -1402.149745* 0.0023 FIRE: 50 18:57:39 -1402.149745* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886478 Iterations: 299 Function evaluations: 577 Current VFE: 1.886478378986567 Energy of Supercell: -1409.5477007913582 Unrelaxed Cell Volume: 4021.724518332189 Current Relaxed Cell Volume: 4016.2630328482114 Current Relaxation Volume: 5.4614854839774125 Current Cell: [[1.58954941e+01 0.00000000e+00 0.00000000e+00] [3.19263995e-05 1.58954933e+01 0.00000000e+00] [1.02349771e-04 2.18778186e-05 1.58954968e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:51 -1402.155177* 0.0060 FIRE: 1 18:57:51 -1402.155181* 0.0055 FIRE: 2 18:57:51 -1402.155189* 0.0045 FIRE: 3 18:57:51 -1402.155197* 0.0032 FIRE: 4 18:57:51 -1402.155203* 0.0017 FIRE: 5 18:57:51 -1402.155206* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886449 Iterations: 307 Function evaluations: 566 Current VFE: 1.8864491237693528 Energy of Supercell: -1409.5477007913582 Unrelaxed Cell Volume: 4021.724518332189 Current Relaxed Cell Volume: 4016.2468855866077 Current Relaxation Volume: 5.477632745581104 Current Cell: [[ 1.58954739e+01 0.00000000e+00 0.00000000e+00] [-5.73115106e-08 1.58954737e+01 0.00000000e+00] [ 6.37933510e-06 3.76508024e-05 1.58954727e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:58 -1402.155206* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886449 Iterations: 170 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:00 -1402.155206* 0.0009 FIRE: 1 18:58:00 -1402.155206* 0.0009 FIRE: 2 18:58:00 -1402.155207* 0.0007 FIRE: 3 18:58:00 -1402.155207* 0.0006 FIRE: 4 18:58:00 -1402.155208* 0.0004 FIRE: 5 18:58:00 -1402.155209* 0.0004 FIRE: 6 18:58:00 -1402.155209* 0.0004 FIRE: 7 18:58:00 -1402.155210* 0.0003 FIRE: 8 18:58:00 -1402.155210* 0.0002 FIRE: 9 18:58:00 -1402.155210* 0.0002 FIRE: 10 18:58:00 -1402.155210* 0.0002 FIRE: 11 18:58:00 -1402.155210* 0.0002 FIRE: 12 18:58:00 -1402.155210* 0.0002 FIRE: 13 18:58:00 -1402.155210* 0.0002 FIRE: 14 18:58:00 -1402.155210* 0.0001 FIRE: 15 18:58:00 -1402.155210* 0.0001 FIRE: 16 18:58:00 -1402.155210* 0.0001 FIRE: 17 18:58:00 -1402.155210* 0.0001 FIRE: 18 18:58:00 -1402.155210* 0.0001 FIRE: 19 18:58:00 -1402.155210* 0.0001 FIRE: 20 18:58:00 -1402.155210* 0.0001 Optimization terminated successfully. Current function value: 1.886445 Iterations: 241 Function evaluations: 526 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8864451467520666 Vacancy Formation Energy (unrelaxed): 1.9836704451722653 Unrelaxed Cell Volume: 4021.724518332189 Relaxed Cell Volume: 4016.2468855866077 Relaxation Volume: 5.477632745581104 Relaxed Cell Vector: [15.895469841969584, -7.734324818801621e-08, 15.895470472660335, 9.442459665369233e-06, -2.766294321190577e-07, 15.895469015411749] Unrelaxed Cell Vector: [15.902696585655216, 0.0, 15.902696585655216, 0.0, 0.0, 15.902696585655216] Relaxed Cell: [[ 1.58954698e+01 0.00000000e+00 0.00000000e+00] [-7.73432482e-08 1.58954705e+01 0.00000000e+00] [ 9.44245967e-06 -2.76629432e-07 1.58954690e+01]] Unrelaxed Cell: [[15.90269659 0. 0. ] [ 0. 15.90269659 0. ] [ 0. 0. 15.90269659]] Supercell Size: 5 Unrelaxed Cell: [[19.87837073 0. 0. ] [ 0. 19.87837073 0. ] [ 0. 0. 19.87837073]] Unrelaxed Cell Vector: [19.87837073206902, 0.0, 19.87837073206902, 0.0, 0.0, 19.87837073206902] Unrelaxed Cell Energy: -2753.022853107919 Energy of Unrelaxed Cell With Vacancy: -2753.022853107919 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:08 -2745.533137* 0.2566 FIRE: 1 18:58:08 -2745.541511* 0.2416 FIRE: 2 18:58:08 -2745.556517* 0.2125 FIRE: 3 18:58:08 -2745.575048* 0.1707 FIRE: 4 18:58:08 -2745.593333* 0.1186 FIRE: 5 18:58:08 -2745.607836* 0.0598 FIRE: 6 18:58:08 -2745.616259* 0.0431 FIRE: 7 18:58:08 -2745.618580* 0.0521 FIRE: 8 18:58:08 -2745.618793* 0.0508 FIRE: 9 18:58:08 -2745.619205* 0.0483 FIRE: 10 18:58:08 -2745.619786* 0.0445 FIRE: 11 18:58:08 -2745.620498* 0.0397 FIRE: 12 18:58:08 -2745.621292* 0.0339 FIRE: 13 18:58:08 -2745.622118* 0.0272 FIRE: 14 18:58:08 -2745.622924* 0.0200 FIRE: 15 18:58:08 -2745.623741* 0.0142 FIRE: 16 18:58:08 -2745.624500* 0.0121 FIRE: 17 18:58:08 -2745.625128* 0.0096 FIRE: 18 18:58:08 -2745.625581* 0.0174 FIRE: 19 18:58:08 -2745.625875* 0.0247 FIRE: 20 18:58:08 -2745.626085* 0.0289 FIRE: 21 18:58:08 -2745.626294* 0.0289 FIRE: 22 18:58:08 -2745.626534* 0.0241 FIRE: 23 18:58:08 -2745.626734* 0.0146 FIRE: 24 18:58:08 -2745.626740* 0.0080 FIRE: 25 18:58:08 -2745.626760* 0.0078 FIRE: 26 18:58:08 -2745.626797* 0.0075 FIRE: 27 18:58:08 -2745.626847* 0.0070 FIRE: 28 18:58:08 -2745.626907* 0.0064 FIRE: 29 18:58:08 -2745.626971* 0.0056 FIRE: 30 18:58:08 -2745.627034* 0.0048 FIRE: 31 18:58:08 -2745.627091* 0.0039 FIRE: 32 18:58:08 -2745.627144* 0.0030 FIRE: 33 18:58:08 -2745.627189* 0.0030 FIRE: 34 18:58:08 -2745.627221* 0.0028 FIRE: 35 18:58:08 -2745.627241* 0.0024 FIRE: 36 18:58:08 -2745.627252* 0.0029 FIRE: 37 18:58:08 -2745.627254* 0.0028 FIRE: 38 18:58:08 -2745.627256* 0.0027 FIRE: 39 18:58:08 -2745.627260* 0.0026 FIRE: 40 18:58:08 -2745.627265* 0.0024 FIRE: 41 18:58:08 -2745.627270* 0.0022 FIRE: 42 18:58:08 -2745.627275* 0.0020 FIRE: 43 18:58:08 -2745.627280* 0.0017 FIRE: 44 18:58:08 -2745.627285* 0.0014 FIRE: 45 18:58:08 -2745.627289* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886715 Iterations: 327 Function evaluations: 616 Current VFE: 1.8867145198209982 Energy of Supercell: -2753.022853107919 Unrelaxed Cell Volume: 7854.930699867548 Current Relaxed Cell Volume: 7849.454654650104 Current Relaxation Volume: 5.4760452174441525 Current Cell: [[1.98737510e+01 0.00000000e+00 0.00000000e+00] [2.05202591e-05 1.98737508e+01 0.00000000e+00] [2.95939200e-05 4.00975314e-05 1.98737490e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:28 -2745.630093* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886715 Iterations: 209 Function evaluations: 436 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:38 -2745.630093* 0.0009 FIRE: 1 18:58:38 -2745.630093* 0.0009 FIRE: 2 18:58:38 -2745.630094* 0.0007 FIRE: 3 18:58:38 -2745.630095* 0.0005 FIRE: 4 18:58:38 -2745.630096* 0.0003 FIRE: 5 18:58:38 -2745.630096* 0.0002 FIRE: 6 18:58:38 -2745.630097* 0.0003 FIRE: 7 18:58:38 -2745.630097* 0.0004 FIRE: 8 18:58:38 -2745.630097* 0.0004 FIRE: 9 18:58:38 -2745.630097* 0.0004 FIRE: 10 18:58:38 -2745.630097* 0.0004 FIRE: 11 18:58:38 -2745.630097* 0.0003 FIRE: 12 18:58:38 -2745.630097* 0.0003 FIRE: 13 18:58:38 -2745.630097* 0.0003 FIRE: 14 18:58:38 -2745.630097* 0.0002 FIRE: 15 18:58:38 -2745.630097* 0.0002 FIRE: 16 18:58:38 -2745.630097* 0.0001 FIRE: 17 18:58:38 -2745.630097* 0.0001 FIRE: 18 18:58:38 -2745.630097* 0.0001 FIRE: 19 18:58:38 -2745.630097* 0.0001 FIRE: 20 18:58:38 -2745.630097* 0.0001 Optimization terminated successfully. Current function value: 1.886710 Iterations: 405 Function evaluations: 759 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8867101635123618 Vacancy Formation Energy (unrelaxed): 1.9836704451686273 Unrelaxed Cell Volume: 7854.930699867548 Relaxed Cell Volume: 7849.454654650104 Relaxation Volume: 5.4760452174441525 Relaxed Cell Vector: [19.873748891456767, 4.7034250188017373e-07, 19.87374700337825, 3.318153605151591e-07, -6.3164700447583e-08, 19.87374904192221] Unrelaxed Cell Vector: [19.87837073206902, 0.0, 19.87837073206902, 0.0, 0.0, 19.87837073206902] Relaxed Cell: [[ 1.98737489e+01 0.00000000e+00 0.00000000e+00] [ 4.70342502e-07 1.98737470e+01 0.00000000e+00] [ 3.31815361e-07 -6.31647004e-08 1.98737490e+01]] Unrelaxed Cell: [[19.87837073 0. 0. ] [ 0. 19.87837073 0. ] [ 0. 0. 19.87837073]] Supercell Size: 6 Unrelaxed Cell: [[23.85404488 0. 0. ] [ 0. 23.85404488 0. ] [ 0. 0. 23.85404488]] Unrelaxed Cell Vector: [23.854044878482824, 0.0, 23.854044878482824, 0.0, 0.0, 23.854044878482824] Unrelaxed Cell Energy: -4757.223490169332 Energy of Unrelaxed Cell With Vacancy: -4757.223490169332 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:47 -4749.733774* 0.2566 FIRE: 1 18:58:47 -4749.742148* 0.2416 FIRE: 2 18:58:47 -4749.757154* 0.2125 FIRE: 3 18:58:47 -4749.775685* 0.1707 FIRE: 4 18:58:47 -4749.793970* 0.1186 FIRE: 5 18:58:47 -4749.808474* 0.0598 FIRE: 6 18:58:47 -4749.816900* 0.0431 FIRE: 7 18:58:47 -4749.819232* 0.0521 FIRE: 8 18:58:47 -4749.819447* 0.0508 FIRE: 9 18:58:47 -4749.819861* 0.0483 FIRE: 10 18:58:47 -4749.820447* 0.0445 FIRE: 11 18:58:47 -4749.821164* 0.0397 FIRE: 12 18:58:47 -4749.821967* 0.0339 FIRE: 13 18:58:47 -4749.822803* 0.0272 FIRE: 14 18:58:47 -4749.823624* 0.0200 FIRE: 15 18:58:47 -4749.824462* 0.0143 FIRE: 16 18:58:47 -4749.825251* 0.0123 FIRE: 17 18:58:47 -4749.825924* 0.0099 FIRE: 18 18:58:47 -4749.826441* 0.0173 FIRE: 19 18:58:47 -4749.826823* 0.0248 FIRE: 20 18:58:47 -4749.827147* 0.0291 FIRE: 21 18:58:47 -4749.827499* 0.0292 FIRE: 22 18:58:47 -4749.827908* 0.0246 FIRE: 23 18:58:47 -4749.828293* 0.0150 FIRE: 24 18:58:47 -4749.828479* 0.0065 FIRE: 25 18:58:47 -4749.828497* 0.0064 FIRE: 26 18:58:47 -4749.828533* 0.0061 FIRE: 27 18:58:47 -4749.828583* 0.0056 FIRE: 28 18:58:47 -4749.828641* 0.0051 FIRE: 29 18:58:47 -4749.828703* 0.0044 FIRE: 30 18:58:47 -4749.828763* 0.0037 FIRE: 31 18:58:47 -4749.828817* 0.0029 FIRE: 32 18:58:47 -4749.828866* 0.0024 FIRE: 33 18:58:47 -4749.828904* 0.0025 FIRE: 34 18:58:47 -4749.828926* 0.0023 FIRE: 35 18:58:47 -4749.828933* 0.0021 FIRE: 36 18:58:47 -4749.828934* 0.0020 FIRE: 37 18:58:47 -4749.828936* 0.0020 FIRE: 38 18:58:47 -4749.828939* 0.0019 FIRE: 39 18:58:47 -4749.828942* 0.0019 FIRE: 40 18:58:47 -4749.828945* 0.0018 FIRE: 41 18:58:47 -4749.828949* 0.0017 FIRE: 42 18:58:47 -4749.828953* 0.0015 FIRE: 43 18:58:47 -4749.828956* 0.0014 FIRE: 44 18:58:47 -4749.828960* 0.0012 FIRE: 45 18:58:48 -4749.828962* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886857 Iterations: 346 Function evaluations: 635 Current VFE: 1.8868567215804433 Energy of Supercell: -4757.223490169332 Unrelaxed Cell Volume: 13573.32024937111 Current Relaxed Cell Volume: 13567.843155812052 Current Relaxation Volume: 5.4770935590586305 Current Cell: [[2.38508373e+01 0.00000000e+00 0.00000000e+00] [8.14780597e-05 2.38508381e+01 0.00000000e+00] [2.96338025e-05 3.89497636e-05 2.38508324e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:04 -4749.830588* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.886857 Iterations: 249 Function evaluations: 498 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:12 -4749.830588* 0.0004 FIRE: 1 18:59:12 -4749.830588* 0.0004 FIRE: 2 18:59:12 -4749.830589* 0.0004 FIRE: 3 18:59:12 -4749.830589* 0.0003 FIRE: 4 18:59:12 -4749.830590* 0.0003 FIRE: 5 18:59:12 -4749.830591* 0.0003 FIRE: 6 18:59:12 -4749.830592* 0.0003 FIRE: 7 18:59:12 -4749.830593* 0.0003 FIRE: 8 18:59:12 -4749.830594* 0.0002 FIRE: 9 18:59:12 -4749.830594* 0.0002 FIRE: 10 18:59:12 -4749.830595* 0.0002 FIRE: 11 18:59:12 -4749.830595* 0.0001 FIRE: 12 18:59:12 -4749.830595* 0.0001 FIRE: 13 18:59:12 -4749.830595* 0.0001 FIRE: 14 18:59:12 -4749.830595* 0.0001 FIRE: 15 18:59:12 -4749.830595* 0.0001 FIRE: 16 18:59:12 -4749.830595* 0.0001 FIRE: 17 18:59:12 -4749.830595* 0.0001 FIRE: 18 18:59:12 -4749.830596* 0.0001 FIRE: 19 18:59:12 -4749.830596* 0.0001 FIRE: 20 18:59:12 -4749.830596* 0.0000 Optimization terminated successfully. Current function value: 1.886849 Iterations: 334 Function evaluations: 669 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8868488782736677 Vacancy Formation Energy (unrelaxed): 1.9836704451499827 Unrelaxed Cell Volume: 13573.32024937111 Relaxed Cell Volume: 13567.843155812052 Relaxation Volume: 5.4770935590586305 Relaxed Cell Vector: [23.850835786090034, -2.0733276955420713e-06, 23.85083707839357, 6.683011897092361e-07, -2.1035636727465808e-06, 23.850834480958277] Unrelaxed Cell Vector: [23.854044878482824, 0.0, 23.854044878482824, 0.0, 0.0, 23.854044878482824] Relaxed Cell: [[ 2.38508358e+01 0.00000000e+00 0.00000000e+00] [-2.07332770e-06 2.38508371e+01 0.00000000e+00] [ 6.68301190e-07 -2.10356367e-06 2.38508345e+01]] Unrelaxed Cell: [[23.85404488 0. 0. ] [ 0. 23.85404488 0. ] [ 0. 0. 23.85404488]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9836704451722653, 1.9836704451686273, 1.9836704451499827] Formation Energy By Size: [1.8864451467520666, 1.8867101635123618, 1.8868488782736677] Relaxation Volume By Size: [5.477632745581104, 5.4760452174441525, 5.4770935590586305] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.98367045 1.98367045] Fitting Results: (array([1.98367045e+00, 4.77102180e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.88644515 1.88671016] Fitting Results: (array([ 1.88698821, -0.0347563 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.47763275 5.47604522] Fitting Results: (array([5.47437961, 0.20820041]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.98367045 1.98367045] Fitting Results: (array([1.98367045e+00, 5.53189468e-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: [1.88671016 1.88684888] Fitting Results: (array([ 1.88703942, -0.04115713]), 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: [5.47604522 5.47709356] Fitting Results: (array([ 5.47853359, -0.31104641]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.98367045 1.98367045 1.98367045] Fitting Results: (array([1.98367045e+00, 1.76254914e-09]), array([8.86299885e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.88644515 1.88671016 1.88684888] Fitting Results: (array([ 1.88701074, -0.03638401]), array([1.42116595e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.47763275 5.47604522 5.47709356] Fitting Results: (array([5.47620658, 0.07615702]), array([9.35233022e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.98367045 1.98367045 1.98367045] Fitting Results: (array([ 1.98367045e+00, 2.74549107e-08, -8.91948535e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.88644515 1.88671016 1.88684888] Fitting Results: (array([ 1.88708079, -0.06891791, 0.11294626]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.47763275 5.47604522 5.47709356] Fitting Results: (array([ 5.48188978, -2.56305084, 9.16240251]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.98367045 1.98367045 1.98367045] Fitting Results: (array([ 1.98367045e+00, 1.53231166e-08, -1.72414204e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.88644515 1.88671016 1.88684888] Fitting Results: (array([ 1.88706874, -0.05355558, 0.21832582]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.47763275 5.47604522 5.47709356] Fitting Results: (array([ 5.48091235, -1.31683117, 17.71098074]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.98367045 1.98367045 1.98367045] Fitting Results: (array([ 1.98367045e+00, 1.13380335e-08, -4.59721078e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.88644515 1.88671016 1.88684888] Fitting Results: (array([ 1.88706098, -0.04850932, 0.58213869]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.47763275 5.47604522 5.47709356] Fitting Results: (array([ 5.48028263, -0.90746971, 47.22413225]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.9836704451648093, 1.9836704451243723], [1.9836704451470248], [1.9836704450917007], [1.9836704451012157], [1.9836704451073446]] Formation Energy Fits By Size: [[1.8869882138838179, 1.8870394205282088], [1.8870107351300622], [1.8870807927839413], [1.8870687438978577], [1.8870609812205825]] Relaxation Volume Fits By Size: [[5.47437961415292, 5.4785335887488475], [5.476206577936219], [5.481889780144231], [5.480912352950996], [5.4802826306839725]] [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" 1.9836704451243723 "source-unit" "eV" "source-std-uncert-value" 7.843306775680338e-06 } "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" [ "fcc" ] } "host-a" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-c" { "source-value" 3.975674146413804 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.506045706215645 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.975674146413804 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.8870394205282088 "source-unit" "eV" "source-std-uncert-value" 4.210915584009087e-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" [ "fcc" ] } "host-a" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-c" { "source-value" 3.975674146413804 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.506045706215645 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.975674146413804 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.4785335887488475 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003365218959762334 } "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" [ "fcc" ] } "host-a" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-b" { "source-value" 3.975674146413804 "source-unit" "angstrom" } "host-c" { "source-value" 3.975674146413804 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } ]