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: Al fcc MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 [4.044650778174401] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.17860311 0. 0. ] [ 0. 16.17860311 0. ] [ 0. 0. 16.17860311]] Unrelaxed Cell Vector: [16.178603112697605, 0.0, 16.178603112697605, 0.0, 0.0, 16.178603112697605] Unrelaxed Cell Energy: -860.1600000322723 Energy of Unrelaxed Cell With Vacancy: -860.1600000322723 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:18 -856.072814* 0.1023 FIRE: 1 16:46:18 -856.076382* 0.0963 FIRE: 2 16:46:18 -856.082872* 0.0848 FIRE: 3 16:46:18 -856.091137* 0.0686 FIRE: 4 16:46:18 -856.099765* 0.0532 FIRE: 5 16:46:18 -856.107385* 0.0396 FIRE: 6 16:46:18 -856.112938* 0.0277 FIRE: 7 16:46:18 -856.115918* 0.0167 FIRE: 8 16:46:18 -856.116470* 0.0311 FIRE: 9 16:46:18 -856.116538* 0.0306 FIRE: 10 16:46:18 -856.116669* 0.0295 FIRE: 11 16:46:18 -856.116855* 0.0281 FIRE: 12 16:46:18 -856.117084* 0.0261 FIRE: 13 16:46:18 -856.117340* 0.0238 FIRE: 14 16:46:18 -856.117608* 0.0211 FIRE: 15 16:46:18 -856.117873* 0.0181 FIRE: 16 16:46:18 -856.118143* 0.0146 FIRE: 17 16:46:18 -856.118398* 0.0105 FIRE: 18 16:46:18 -856.118610* 0.0060 FIRE: 19 16:46:18 -856.118758* 0.0050 FIRE: 20 16:46:18 -856.118836* 0.0067 FIRE: 21 16:46:18 -856.118862* 0.0079 FIRE: 22 16:46:18 -856.118868* 0.0078 FIRE: 23 16:46:18 -856.118881* 0.0077 FIRE: 24 16:46:18 -856.118900* 0.0074 FIRE: 25 16:46:18 -856.118923* 0.0070 FIRE: 26 16:46:18 -856.118949* 0.0065 FIRE: 27 16:46:18 -856.118977* 0.0060 FIRE: 28 16:46:18 -856.119006* 0.0054 FIRE: 29 16:46:18 -856.119036* 0.0046 FIRE: 30 16:46:18 -856.119066* 0.0037 FIRE: 31 16:46:18 -856.119093* 0.0027 FIRE: 32 16:46:18 -856.119114* 0.0016 FIRE: 33 16:46:18 -856.119128* 0.0021 FIRE: 34 16:46:18 -856.119135* 0.0030 FIRE: 35 16:46:18 -856.119139* 0.0035 FIRE: 36 16:46:18 -856.119139* 0.0035 FIRE: 37 16:46:18 -856.119141* 0.0034 FIRE: 38 16:46:18 -856.119144* 0.0032 FIRE: 39 16:46:18 -856.119147* 0.0030 FIRE: 40 16:46:18 -856.119151* 0.0028 FIRE: 41 16:46:18 -856.119155* 0.0025 FIRE: 42 16:46:18 -856.119159* 0.0022 FIRE: 43 16:46:18 -856.119163* 0.0019 FIRE: 44 16:46:18 -856.119167* 0.0015 FIRE: 45 16:46:18 -856.119171* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679613 Iterations: 387 Function evaluations: 704 Current VFE: 0.6796131306018651 Energy of Supercell: -860.1600000322723 Unrelaxed Cell Volume: 4234.704043274821 Current Relaxed Cell Volume: 4230.132732358525 Current Relaxation Volume: 4.57131091629617 Current Cell: [[ 1.61727796e+01 0.00000000e+00 0.00000000e+00] [-9.78715481e-06 1.61727798e+01 0.00000000e+00] [ 2.74292246e-05 1.38923838e-05 1.61727790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:22 -856.120387* 0.0012 FIRE: 1 16:46:22 -856.120388* 0.0012 FIRE: 2 16:46:22 -856.120389* 0.0011 FIRE: 3 16:46:22 -856.120391* 0.0010 FIRE: 4 16:46:22 -856.120393* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679607 Iterations: 200 Function evaluations: 410 Current VFE: 0.6796068161823996 Energy of Supercell: -860.1600000322723 Unrelaxed Cell Volume: 4234.704043274821 Current Relaxed Cell Volume: 4230.128651573539 Current Relaxation Volume: 4.57539170128166 Current Cell: [[ 1.61727741e+01 0.00000000e+00 0.00000000e+00] [-1.47217632e-05 1.61727743e+01 0.00000000e+00] [ 2.84956860e-06 1.32616756e-05 1.61727745e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:24 -856.120393* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679607 Iterations: 188 Function evaluations: 395 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:26 -856.120393* 0.0009 FIRE: 1 16:46:26 -856.120394* 0.0009 FIRE: 2 16:46:26 -856.120394* 0.0009 FIRE: 3 16:46:26 -856.120396* 0.0008 FIRE: 4 16:46:26 -856.120397* 0.0007 FIRE: 5 16:46:26 -856.120398* 0.0006 FIRE: 6 16:46:26 -856.120400* 0.0005 FIRE: 7 16:46:26 -856.120401* 0.0003 FIRE: 8 16:46:26 -856.120403* 0.0003 FIRE: 9 16:46:26 -856.120404* 0.0002 FIRE: 10 16:46:26 -856.120405* 0.0002 FIRE: 11 16:46:26 -856.120405* 0.0002 FIRE: 12 16:46:26 -856.120405* 0.0002 FIRE: 13 16:46:26 -856.120405* 0.0002 FIRE: 14 16:46:26 -856.120405* 0.0002 FIRE: 15 16:46:26 -856.120405* 0.0002 FIRE: 16 16:46:26 -856.120405* 0.0001 FIRE: 17 16:46:26 -856.120405* 0.0001 FIRE: 18 16:46:26 -856.120405* 0.0001 FIRE: 19 16:46:26 -856.120405* 0.0001 FIRE: 20 16:46:26 -856.120405* 0.0000 Optimization terminated successfully. Current function value: 0.679595 Iterations: 193 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6795951566541589 Vacancy Formation Energy (unrelaxed): 0.7271860744268679 Unrelaxed Cell Volume: 4234.704043274821 Relaxed Cell Volume: 4230.128651573539 Relaxation Volume: 4.57539170128166 Relaxed Cell Vector: [16.172759449399976, -1.4487870623205631e-05, 16.172759306586794, 2.9367473616247515e-06, 1.3358206059693739e-05, 16.17275893687298] Unrelaxed Cell Vector: [16.178603112697605, 0.0, 16.178603112697605, 0.0, 0.0, 16.178603112697605] Relaxed Cell: [[ 1.61727594e+01 0.00000000e+00 0.00000000e+00] [-1.44878706e-05 1.61727593e+01 0.00000000e+00] [ 2.93674736e-06 1.33582061e-05 1.61727589e+01]] Unrelaxed Cell: [[16.17860311 0. 0. ] [ 0. 16.17860311 0. ] [ 0. 0. 16.17860311]] Supercell Size: 5 Unrelaxed Cell: [[20.22325389 0. 0. ] [ 0. 20.22325389 0. ] [ 0. 0. 20.22325389]] Unrelaxed Cell Vector: [20.223253890872005, 0.0, 20.223253890872005, 0.0, 0.0, 20.223253890872005] Unrelaxed Cell Energy: -1680.0000000630082 Energy of Unrelaxed Cell With Vacancy: -1680.0000000630082 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:29 -1675.912814* 0.1023 FIRE: 1 16:46:29 -1675.916382* 0.0963 FIRE: 2 16:46:29 -1675.922872* 0.0848 FIRE: 3 16:46:29 -1675.931137* 0.0686 FIRE: 4 16:46:29 -1675.939765* 0.0532 FIRE: 5 16:46:29 -1675.947386* 0.0396 FIRE: 6 16:46:29 -1675.952945* 0.0277 FIRE: 7 16:46:29 -1675.955939* 0.0167 FIRE: 8 16:46:29 -1675.956522* 0.0310 FIRE: 9 16:46:29 -1675.956591* 0.0305 FIRE: 10 16:46:29 -1675.956725* 0.0295 FIRE: 11 16:46:29 -1675.956914* 0.0280 FIRE: 12 16:46:29 -1675.957146* 0.0260 FIRE: 13 16:46:29 -1675.957406* 0.0237 FIRE: 14 16:46:29 -1675.957679* 0.0210 FIRE: 15 16:46:29 -1675.957948* 0.0180 FIRE: 16 16:46:29 -1675.958225* 0.0144 FIRE: 17 16:46:29 -1675.958487* 0.0103 FIRE: 18 16:46:29 -1675.958711* 0.0058 FIRE: 19 16:46:29 -1675.958879* 0.0048 FIRE: 20 16:46:29 -1675.958989* 0.0066 FIRE: 21 16:46:29 -1675.959061* 0.0080 FIRE: 22 16:46:29 -1675.959124* 0.0086 FIRE: 23 16:46:29 -1675.959197* 0.0093 FIRE: 24 16:46:29 -1675.959281* 0.0084 FIRE: 25 16:46:29 -1675.959348* 0.0061 FIRE: 26 16:46:29 -1675.959367* 0.0049 FIRE: 27 16:46:29 -1675.959378* 0.0048 FIRE: 28 16:46:29 -1675.959398* 0.0045 FIRE: 29 16:46:29 -1675.959426* 0.0042 FIRE: 30 16:46:29 -1675.959458* 0.0038 FIRE: 31 16:46:29 -1675.959490* 0.0033 FIRE: 32 16:46:29 -1675.959519* 0.0029 FIRE: 33 16:46:29 -1675.959544* 0.0026 FIRE: 34 16:46:29 -1675.959564* 0.0023 FIRE: 35 16:46:29 -1675.959578* 0.0016 FIRE: 36 16:46:29 -1675.959584* 0.0011 FIRE: 37 16:46:29 -1675.959585* 0.0014 FIRE: 38 16:46:29 -1675.959585* 0.0014 FIRE: 39 16:46:29 -1675.959587* 0.0013 FIRE: 40 16:46:29 -1675.959588* 0.0013 FIRE: 41 16:46:29 -1675.959590* 0.0012 FIRE: 42 16:46:29 -1675.959592* 0.0011 FIRE: 43 16:46:29 -1675.959595* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679780 Iterations: 275 Function evaluations: 528 Current VFE: 0.6797803095480504 Energy of Supercell: -1680.0000000630082 Unrelaxed Cell Volume: 8270.906334521125 Current Relaxed Cell Volume: 8266.331241605163 Current Relaxation Volume: 4.575092915962159 Current Cell: [[2.02195237e+01 0.00000000e+00 0.00000000e+00] [1.53946354e-05 2.02195237e+01 0.00000000e+00] [4.36720054e-05 3.10866253e-05 2.02195256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:34 -1675.960220* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679780 Iterations: 240 Function evaluations: 474 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:39 -1675.960220* 0.0009 FIRE: 1 16:46:39 -1675.960221* 0.0009 FIRE: 2 16:46:39 -1675.960222* 0.0008 FIRE: 3 16:46:39 -1675.960223* 0.0007 FIRE: 4 16:46:39 -1675.960225* 0.0005 FIRE: 5 16:46:39 -1675.960226* 0.0004 FIRE: 6 16:46:39 -1675.960227* 0.0003 FIRE: 7 16:46:39 -1675.960227* 0.0002 FIRE: 8 16:46:39 -1675.960227* 0.0002 FIRE: 9 16:46:39 -1675.960227* 0.0002 FIRE: 10 16:46:39 -1675.960227* 0.0002 FIRE: 11 16:46:39 -1675.960228* 0.0002 FIRE: 12 16:46:39 -1675.960228* 0.0002 FIRE: 13 16:46:39 -1675.960228* 0.0001 FIRE: 14 16:46:39 -1675.960228* 0.0001 FIRE: 15 16:46:39 -1675.960228* 0.0001 FIRE: 16 16:46:39 -1675.960228* 0.0001 FIRE: 17 16:46:39 -1675.960228* 0.0001 FIRE: 18 16:46:39 -1675.960228* 0.0001 FIRE: 19 16:46:39 -1675.960228* 0.0001 FIRE: 20 16:46:39 -1675.960228* 0.0001 Optimization terminated successfully. Current function value: 0.679772 Iterations: 310 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6797722392475407 Vacancy Formation Energy (unrelaxed): 0.7271860744276637 Unrelaxed Cell Volume: 8270.906334521125 Relaxed Cell Volume: 8266.331241605163 Relaxation Volume: 4.575092915962159 Relaxed Cell Vector: [20.219522921191864, 7.224022054773538e-07, 20.21952426578961, 3.247672384905492e-07, 5.944717747036445e-07, 20.219522009545063] Unrelaxed Cell Vector: [20.223253890872005, 0.0, 20.223253890872005, 0.0, 0.0, 20.223253890872005] Relaxed Cell: [[2.02195229e+01 0.00000000e+00 0.00000000e+00] [7.22402205e-07 2.02195243e+01 0.00000000e+00] [3.24767238e-07 5.94471775e-07 2.02195220e+01]] Unrelaxed Cell: [[20.22325389 0. 0. ] [ 0. 20.22325389 0. ] [ 0. 0. 20.22325389]] Supercell Size: 6 Unrelaxed Cell: [[24.26790467 0. 0. ] [ 0. 24.26790467 0. ] [ 0. 0. 24.26790467]] Unrelaxed Cell Vector: [24.26790466904641, 0.0, 24.26790466904641, 0.0, 0.0, 24.26790466904641] Unrelaxed Cell Energy: -2903.0400001090356 Energy of Unrelaxed Cell With Vacancy: -2903.0400001090356 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:45 -2898.952814* 0.1023 FIRE: 1 16:46:45 -2898.956382* 0.0963 FIRE: 2 16:46:45 -2898.962873* 0.0848 FIRE: 3 16:46:45 -2898.971137* 0.0686 FIRE: 4 16:46:45 -2898.979765* 0.0532 FIRE: 5 16:46:45 -2898.987386* 0.0396 FIRE: 6 16:46:45 -2898.992945* 0.0277 FIRE: 7 16:46:45 -2898.995939* 0.0167 FIRE: 8 16:46:45 -2898.996521* 0.0310 FIRE: 9 16:46:45 -2898.996590* 0.0305 FIRE: 10 16:46:45 -2898.996723* 0.0295 FIRE: 11 16:46:45 -2898.996911* 0.0280 FIRE: 12 16:46:45 -2898.997143* 0.0260 FIRE: 13 16:46:45 -2898.997403* 0.0237 FIRE: 14 16:46:45 -2898.997675* 0.0210 FIRE: 15 16:46:45 -2898.997944* 0.0180 FIRE: 16 16:46:45 -2898.998220* 0.0144 FIRE: 17 16:46:45 -2898.998482* 0.0103 FIRE: 18 16:46:45 -2898.998706* 0.0059 FIRE: 19 16:46:45 -2898.998875* 0.0048 FIRE: 20 16:46:45 -2898.998988* 0.0066 FIRE: 21 16:46:45 -2898.999066* 0.0080 FIRE: 22 16:46:45 -2898.999138* 0.0086 FIRE: 23 16:46:45 -2898.999228* 0.0093 FIRE: 24 16:46:45 -2898.999338* 0.0084 FIRE: 25 16:46:45 -2898.999444* 0.0062 FIRE: 26 16:46:45 -2898.999512* 0.0036 FIRE: 27 16:46:45 -2898.999523* 0.0035 FIRE: 28 16:46:45 -2898.999543* 0.0032 FIRE: 29 16:46:45 -2898.999570* 0.0030 FIRE: 30 16:46:45 -2898.999601* 0.0030 FIRE: 31 16:46:45 -2898.999631* 0.0029 FIRE: 32 16:46:45 -2898.999659* 0.0028 FIRE: 33 16:46:45 -2898.999681* 0.0025 FIRE: 34 16:46:45 -2898.999700* 0.0021 FIRE: 35 16:46:45 -2898.999713* 0.0014 FIRE: 36 16:46:45 -2898.999720* 0.0012 FIRE: 37 16:46:45 -2898.999724* 0.0012 FIRE: 38 16:46:45 -2898.999725* 0.0012 FIRE: 39 16:46:45 -2898.999726* 0.0011 FIRE: 40 16:46:45 -2898.999728* 0.0010 FIRE: 41 16:46:45 -2898.999731* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679908 Iterations: 339 Function evaluations: 628 Current VFE: 0.6799081056342402 Energy of Supercell: -2903.0400001090356 Unrelaxed Cell Volume: 14292.126146052517 Current Relaxed Cell Volume: 14287.55704124188 Current Relaxation Volume: 4.569104810636418 Current Cell: [[2.42653197e+01 0.00000000e+00 0.00000000e+00] [5.02420408e-05 2.42653179e+01 0.00000000e+00] [1.54248243e-05 3.60211437e-05 2.42653174e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:55 -2899.000092* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.679908 Iterations: 312 Function evaluations: 575 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:03 -2899.000092* 0.0009 FIRE: 1 16:47:03 -2899.000093* 0.0008 FIRE: 2 16:47:03 -2899.000096* 0.0007 FIRE: 3 16:47:03 -2899.000099* 0.0007 FIRE: 4 16:47:03 -2899.000103* 0.0007 FIRE: 5 16:47:03 -2899.000106* 0.0006 FIRE: 6 16:47:03 -2899.000108* 0.0005 FIRE: 7 16:47:03 -2899.000109* 0.0004 FIRE: 8 16:47:03 -2899.000110* 0.0004 FIRE: 9 16:47:03 -2899.000111* 0.0004 FIRE: 10 16:47:03 -2899.000111* 0.0004 FIRE: 11 16:47:03 -2899.000112* 0.0007 FIRE: 12 16:47:03 -2899.000113* 0.0008 FIRE: 13 16:47:03 -2899.000114* 0.0007 FIRE: 14 16:47:03 -2899.000115* 0.0004 FIRE: 15 16:47:03 -2899.000115* 0.0004 FIRE: 16 16:47:03 -2899.000115* 0.0003 FIRE: 17 16:47:03 -2899.000115* 0.0002 FIRE: 18 16:47:03 -2899.000116* 0.0001 FIRE: 19 16:47:03 -2899.000116* 0.0001 FIRE: 20 16:47:03 -2899.000116* 0.0001 Optimization terminated successfully. Current function value: 0.679884 Iterations: 336 Function evaluations: 659 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6798842423527276 Vacancy Formation Energy (unrelaxed): 0.7271860744276637 Unrelaxed Cell Volume: 14292.126146052517 Relaxed Cell Volume: 14287.55704124188 Relaxation Volume: 4.569104810636418 Relaxed Cell Vector: [24.265317074833916, 1.954893429496746e-06, 24.26531670884954, -5.867228654470671e-07, -8.62642637020738e-07, 24.26531641878961] Unrelaxed Cell Vector: [24.26790466904641, 0.0, 24.26790466904641, 0.0, 0.0, 24.26790466904641] Relaxed Cell: [[ 2.42653171e+01 0.00000000e+00 0.00000000e+00] [ 1.95489343e-06 2.42653167e+01 0.00000000e+00] [-5.86722865e-07 -8.62642637e-07 2.42653164e+01]] Unrelaxed Cell: [[24.26790467 0. 0. ] [ 0. 24.26790467 0. ] [ 0. 0. 24.26790467]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7271860744268679, 0.7271860744276637, 0.7271860744276637] Formation Energy By Size: [0.6795951566541589, 0.6797722392475407, 0.6798842423527276] Relaxation Volume By Size: [4.57539170128166, 4.575092915962159, 4.569104810636418] [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: [0.72718607 0.72718607] Fitting Results: (array([ 7.27186074e-01, -1.04398282e-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: [0.67959516 0.67977224] Fitting Results: (array([ 0.67995803, -0.02322395]), 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: [4.5753917 4.57509292] Fitting Results: (array([4.57477944, 0.03918496]), 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: [0.72718607 0.72718607] Fitting Results: (array([ 7.27186074e-01, -4.65856811e-14]), 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: [0.67977224 0.67988424] Fitting Results: (array([ 0.68003809, -0.03323169]), 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: [4.57509292 4.56910481] Fitting Results: (array([4.56087939, 1.77669059]), 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: [0.72718607 0.72718607 0.72718607] Fitting Results: (array([ 7.27186074e-01, -7.78380215e-11]), array([3.77941868e-26]), 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: [0.67959516 0.67977224 0.67988424] Fitting Results: (array([ 0.67999324, -0.0257689 ]), array([3.47411747e-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: [4.5753917 4.57509292 4.56910481] Fitting Results: (array([4.56866604, 0.48102906]), array([1.04718781e-05]), 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: [0.72718607 0.72718607 0.72718607] Fitting Results: (array([ 7.27186074e-01, 4.52711814e-10, -1.84188263e-09]), 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: [0.67959516 0.67977224 0.67988424] Fitting Results: (array([ 0.68010278, -0.07663587, 0.17659227]), 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: [4.5753917 4.57509292 4.56910481] Fitting Results: (array([ 4.54964889, 9.31235607, -30.65926493]), 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: [0.72718607 0.72718607 0.72718607] Fitting Results: (array([ 7.27186074e-01, 2.02189057e-10, -3.56037053e-09]), 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: [0.67959516 0.67977224 0.67988424] Fitting Results: (array([ 0.68008394, -0.05261676, 0.34135396]), 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: [4.5753917 4.57509292 4.56910481] Fitting Results: (array([ 4.55291956, 5.14225123, -59.26454881]), 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: [0.72718607 0.72718607 0.72718607] Fitting Results: (array([ 7.27186074e-01, 1.19896685e-10, -9.49328617e-09]), 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: [0.67959516 0.67977224 0.67988424] Fitting Results: (array([ 0.6800718 , -0.0447269 , 0.91017797]), 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: [4.5753917 4.57509292 4.56910481] Fitting Results: (array([ 4.55502674, 3.77244443, -158.02156478]), 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: [[0.7271860744284984, 0.7271860744276637], [0.7271860744281314], [0.7271860744269893], [0.7271860744271857], [0.727186074427312]] Formation Energy Fits By Size: [[0.6799580308209247, 0.6800380927719405], [0.6799932429488634], [0.6801027785866683], [0.6800839400679777], [0.6800718030671046]] Relaxation Volume Fits By Size: [[4.574779436282681, 4.560879391232927], [4.568666043360875], [4.549648891258953], [4.5529195617228915], [4.55502674068566]] [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" 0.7271860744276637 "source-unit" "eV" "source-std-uncert-value" 2.3863281512603872e-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" 4.044650778174401 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650778174401 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3600000001260284 "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" 4.044650778174401 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650778174401 "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" [ "Al" ] } } { "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" 0.6800380927719405 "source-unit" "eV" "source-std-uncert-value" 6.894715970622324e-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" 4.044650778174401 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650778174401 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3600000001260284 "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" 4.044650778174401 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650778174401 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.560879391232927 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011563337426174925 } "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" 4.044650778174401 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650778174401 "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" [ "Al" ] } } ]