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 EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 [4.031036108732224] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12414443 0. 0. ] [ 0. 16.12414443 0. ] [ 0. 0. 16.12414443]] Unrelaxed Cell Vector: [16.124144434928898, 0.0, 16.124144434928898, 0.0, 0.0, 16.124144434928898] Unrelaxed Cell Energy: -859.9757112842073 Energy of Unrelaxed Cell With Vacancy: -859.9757112842073 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -855.846113* 0.2308 FIRE: 1 16:36:44 -855.853567* 0.2204 FIRE: 2 16:36:44 -855.867100* 0.2001 FIRE: 3 16:36:44 -855.884255* 0.1710 FIRE: 4 16:36:44 -855.902006* 0.1346 FIRE: 5 16:36:44 -855.917425* 0.0930 FIRE: 6 16:36:44 -855.928259* 0.0474 FIRE: 7 16:36:44 -855.933429* 0.0431 FIRE: 8 16:36:44 -855.933528* 0.0451 FIRE: 9 16:36:44 -855.933768* 0.0441 FIRE: 10 16:36:44 -855.934229* 0.0421 FIRE: 11 16:36:44 -855.934881* 0.0393 FIRE: 12 16:36:44 -855.935677* 0.0355 FIRE: 13 16:36:44 -855.936562* 0.0310 FIRE: 14 16:36:44 -855.937476* 0.0270 FIRE: 15 16:36:44 -855.938360* 0.0235 FIRE: 16 16:36:44 -855.939234* 0.0194 FIRE: 17 16:36:44 -855.940005* 0.0145 FIRE: 18 16:36:44 -855.940569* 0.0090 FIRE: 19 16:36:44 -855.940848* 0.0118 FIRE: 20 16:36:44 -855.940869* 0.0191 FIRE: 21 16:36:44 -855.940886* 0.0189 FIRE: 22 16:36:44 -855.940919* 0.0185 FIRE: 23 16:36:44 -855.940966* 0.0179 FIRE: 24 16:36:44 -855.941027* 0.0171 FIRE: 25 16:36:44 -855.941097* 0.0161 FIRE: 26 16:36:44 -855.941175* 0.0150 FIRE: 27 16:36:44 -855.941257* 0.0137 FIRE: 28 16:36:44 -855.941349* 0.0121 FIRE: 29 16:36:44 -855.941446* 0.0101 FIRE: 30 16:36:44 -855.941544* 0.0079 FIRE: 31 16:36:44 -855.941634* 0.0053 FIRE: 32 16:36:44 -855.941710* 0.0040 FIRE: 33 16:36:44 -855.941767* 0.0047 FIRE: 34 16:36:44 -855.941808* 0.0051 FIRE: 35 16:36:44 -855.941844* 0.0052 FIRE: 36 16:36:44 -855.941885* 0.0064 FIRE: 37 16:36:44 -855.941934* 0.0067 FIRE: 38 16:36:44 -855.941983* 0.0057 FIRE: 39 16:36:44 -855.942004* 0.0035 FIRE: 40 16:36:44 -855.942005* 0.0034 FIRE: 41 16:36:44 -855.942008* 0.0032 FIRE: 42 16:36:44 -855.942011* 0.0030 FIRE: 43 16:36:44 -855.942014* 0.0027 FIRE: 44 16:36:44 -855.942018* 0.0023 FIRE: 45 16:36:44 -855.942022* 0.0019 FIRE: 46 16:36:44 -855.942025* 0.0015 FIRE: 47 16:36:44 -855.942028* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671636 Iterations: 320 Function evaluations: 594 Current VFE: 0.6716363822030189 Energy of Supercell: -859.9757112842073 Unrelaxed Cell Volume: 4192.084607674395 Current Relaxed Cell Volume: 4185.001660662313 Current Relaxation Volume: 7.082947012081604 Current Cell: [[1.61150583e+01 0.00000000e+00 0.00000000e+00] [1.98522159e-05 1.61150581e+01 0.00000000e+00] [4.89552464e-05 2.51851298e-05 1.61150582e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:47 -855.944795* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671636 Iterations: 288 Function evaluations: 543 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:50 -855.944795* 0.0008 FIRE: 1 16:36:50 -855.944795* 0.0008 FIRE: 2 16:36:50 -855.944796* 0.0007 FIRE: 3 16:36:50 -855.944796* 0.0007 FIRE: 4 16:36:50 -855.944797* 0.0006 FIRE: 5 16:36:50 -855.944798* 0.0005 FIRE: 6 16:36:50 -855.944799* 0.0004 FIRE: 7 16:36:50 -855.944800* 0.0003 FIRE: 8 16:36:50 -855.944801* 0.0003 FIRE: 9 16:36:50 -855.944801* 0.0002 FIRE: 10 16:36:50 -855.944802* 0.0001 FIRE: 11 16:36:50 -855.944802* 0.0001 FIRE: 12 16:36:50 -855.944802* 0.0001 FIRE: 13 16:36:50 -855.944802* 0.0001 FIRE: 14 16:36:50 -855.944802* 0.0001 FIRE: 15 16:36:50 -855.944802* 0.0001 FIRE: 16 16:36:50 -855.944802* 0.0001 FIRE: 17 16:36:50 -855.944802* 0.0001 FIRE: 18 16:36:50 -855.944802* 0.0001 FIRE: 19 16:36:50 -855.944802* 0.0001 FIRE: 20 16:36:50 -855.944802* 0.0001 Optimization terminated successfully. Current function value: 0.671629 Iterations: 332 Function evaluations: 648 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6716290562701488 Vacancy Formation Energy (unrelaxed): 0.770318414432495 Unrelaxed Cell Volume: 4192.084607674395 Relaxed Cell Volume: 4185.001660662313 Relaxation Volume: 7.082947012081604 Relaxed Cell Vector: [16.11505945643989, 5.225619110928877e-07, 16.11505930802525, -1.353898394077573e-06, 1.0380856055161254e-07, 16.115060170540453] Unrelaxed Cell Vector: [16.124144434928898, 0.0, 16.124144434928898, 0.0, 0.0, 16.124144434928898] Relaxed Cell: [[ 1.61150595e+01 0.00000000e+00 0.00000000e+00] [ 5.22561911e-07 1.61150593e+01 0.00000000e+00] [-1.35389839e-06 1.03808561e-07 1.61150602e+01]] Unrelaxed Cell: [[16.12414443 0. 0. ] [ 0. 16.12414443 0. ] [ 0. 0. 16.12414443]] Supercell Size: 5 Unrelaxed Cell: [[20.15518054 0. 0. ] [ 0. 20.15518054 0. ] [ 0. 0. 20.15518054]] Unrelaxed Cell Vector: [20.15518054366112, 0.0, 20.15518054366112, 0.0, 0.0, 20.15518054366112] Unrelaxed Cell Energy: -1679.6400611023437 Energy of Unrelaxed Cell With Vacancy: -1679.6400611023437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -1675.510463* 0.2308 FIRE: 1 16:36:52 -1675.517917* 0.2204 FIRE: 2 16:36:52 -1675.531451* 0.2001 FIRE: 3 16:36:52 -1675.548609* 0.1710 FIRE: 4 16:36:52 -1675.566367* 0.1346 FIRE: 5 16:36:52 -1675.581800* 0.0930 FIRE: 6 16:36:52 -1675.592662* 0.0474 FIRE: 7 16:36:52 -1675.597880* 0.0432 FIRE: 8 16:36:52 -1675.598063* 0.0450 FIRE: 9 16:36:52 -1675.598306* 0.0440 FIRE: 10 16:36:52 -1675.598774* 0.0421 FIRE: 11 16:36:52 -1675.599436* 0.0392 FIRE: 12 16:36:52 -1675.600245* 0.0354 FIRE: 13 16:36:52 -1675.601146* 0.0309 FIRE: 14 16:36:52 -1675.602080* 0.0272 FIRE: 15 16:36:52 -1675.602986* 0.0238 FIRE: 16 16:36:52 -1675.603890* 0.0196 FIRE: 17 16:36:52 -1675.604701* 0.0148 FIRE: 18 16:36:52 -1675.605316* 0.0094 FIRE: 19 16:36:52 -1675.605665* 0.0118 FIRE: 20 16:36:52 -1675.605770* 0.0192 FIRE: 21 16:36:52 -1675.605788* 0.0190 FIRE: 22 16:36:52 -1675.605824* 0.0186 FIRE: 23 16:36:52 -1675.605877* 0.0180 FIRE: 24 16:36:52 -1675.605943* 0.0172 FIRE: 25 16:36:52 -1675.606022* 0.0162 FIRE: 26 16:36:52 -1675.606108* 0.0151 FIRE: 27 16:36:52 -1675.606201* 0.0138 FIRE: 28 16:36:52 -1675.606306* 0.0122 FIRE: 29 16:36:52 -1675.606420* 0.0103 FIRE: 30 16:36:52 -1675.606539* 0.0081 FIRE: 31 16:36:52 -1675.606656* 0.0056 FIRE: 32 16:36:52 -1675.606765* 0.0044 FIRE: 33 16:36:52 -1675.606862* 0.0052 FIRE: 34 16:36:52 -1675.606949* 0.0056 FIRE: 35 16:36:52 -1675.607037* 0.0056 FIRE: 36 16:36:52 -1675.607133* 0.0059 FIRE: 37 16:36:52 -1675.607242* 0.0061 FIRE: 38 16:36:52 -1675.607348* 0.0051 FIRE: 39 16:36:52 -1675.607419* 0.0027 FIRE: 40 16:36:52 -1675.607418* 0.0028 FIRE: 41 16:36:52 -1675.607420* 0.0028 FIRE: 42 16:36:52 -1675.607424* 0.0026 FIRE: 43 16:36:52 -1675.607430* 0.0024 FIRE: 44 16:36:52 -1675.607436* 0.0021 FIRE: 45 16:36:52 -1675.607443* 0.0018 FIRE: 46 16:36:52 -1675.607449* 0.0015 FIRE: 47 16:36:52 -1675.607455* 0.0011 FIRE: 48 16:36:52 -1675.607460* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671911 Iterations: 302 Function evaluations: 562 Current VFE: 0.6719109982759619 Energy of Supercell: -1679.6400611023437 Unrelaxed Cell Volume: 8187.665249364059 Current Relaxed Cell Volume: 8180.593426078079 Current Relaxation Volume: 7.071823285979917 Current Cell: [[2.01493763e+01 0.00000000e+00 0.00000000e+00] [2.74995882e-05 2.01493754e+01 0.00000000e+00] [3.29175240e-05 7.33968705e-05 2.01493766e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:56 -1675.608870* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671911 Iterations: 242 Function evaluations: 485 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -1675.608870* 0.0007 FIRE: 1 16:36:59 -1675.608871* 0.0007 FIRE: 2 16:36:59 -1675.608872* 0.0007 FIRE: 3 16:36:59 -1675.608873* 0.0007 FIRE: 4 16:36:59 -1675.608875* 0.0006 FIRE: 5 16:36:59 -1675.608877* 0.0005 FIRE: 6 16:36:59 -1675.608879* 0.0005 FIRE: 7 16:36:59 -1675.608881* 0.0004 FIRE: 8 16:36:59 -1675.608883* 0.0003 FIRE: 9 16:36:59 -1675.608884* 0.0002 FIRE: 10 16:36:59 -1675.608884* 0.0001 FIRE: 11 16:36:59 -1675.608884* 0.0002 FIRE: 12 16:36:59 -1675.608884* 0.0002 FIRE: 13 16:36:59 -1675.608884* 0.0002 FIRE: 14 16:36:59 -1675.608884* 0.0002 FIRE: 15 16:36:59 -1675.608884* 0.0002 FIRE: 16 16:36:59 -1675.608884* 0.0001 FIRE: 17 16:36:59 -1675.608884* 0.0001 FIRE: 18 16:36:59 -1675.608884* 0.0001 FIRE: 19 16:36:59 -1675.608884* 0.0001 FIRE: 20 16:36:59 -1675.608884* 0.0001 Optimization terminated successfully. Current function value: 0.671897 Iterations: 311 Function evaluations: 636 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6718966454645852 Vacancy Formation Energy (unrelaxed): 0.7703184144320403 Unrelaxed Cell Volume: 8187.665249364059 Relaxed Cell Volume: 8180.593426078079 Relaxation Volume: 7.071823285979917 Relaxed Cell Vector: [20.14937714918066, -4.802084050259922e-07, 20.14937707265788, 6.007053656783425e-07, 6.719495158157067e-07, 20.149376504327165] Unrelaxed Cell Vector: [20.15518054366112, 0.0, 20.15518054366112, 0.0, 0.0, 20.15518054366112] Relaxed Cell: [[ 2.01493771e+01 0.00000000e+00 0.00000000e+00] [-4.80208405e-07 2.01493771e+01 0.00000000e+00] [ 6.00705366e-07 6.71949516e-07 2.01493765e+01]] Unrelaxed Cell: [[20.15518054 0. 0. ] [ 0. 20.15518054 0. ] [ 0. 0. 20.15518054]] Supercell Size: 6 Unrelaxed Cell: [[24.18621665 0. 0. ] [ 0. 24.18621665 0. ] [ 0. 0. 24.18621665]] Unrelaxed Cell Vector: [24.186216652393348, 0.0, 24.186216652393348, 0.0, 0.0, 24.186216652393348] Unrelaxed Cell Energy: -2902.418025586068 Energy of Unrelaxed Cell With Vacancy: -2902.418025586068 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:04 -2898.288427* 0.2308 FIRE: 1 16:37:04 -2898.295881* 0.2204 FIRE: 2 16:37:04 -2898.309415* 0.2001 FIRE: 3 16:37:04 -2898.326574* 0.1710 FIRE: 4 16:37:04 -2898.344332* 0.1346 FIRE: 5 16:37:04 -2898.359765* 0.0930 FIRE: 6 16:37:04 -2898.370628* 0.0474 FIRE: 7 16:37:04 -2898.375848* 0.0432 FIRE: 8 16:37:04 -2898.376037* 0.0450 FIRE: 9 16:37:04 -2898.376280* 0.0440 FIRE: 10 16:37:04 -2898.376750* 0.0421 FIRE: 11 16:37:04 -2898.377412* 0.0392 FIRE: 12 16:37:04 -2898.378223* 0.0354 FIRE: 13 16:37:04 -2898.379126* 0.0309 FIRE: 14 16:37:04 -2898.380063* 0.0272 FIRE: 15 16:37:04 -2898.380972* 0.0238 FIRE: 16 16:37:04 -2898.381881* 0.0197 FIRE: 17 16:37:04 -2898.382698* 0.0148 FIRE: 18 16:37:04 -2898.383322* 0.0094 FIRE: 19 16:37:04 -2898.383684* 0.0118 FIRE: 20 16:37:04 -2898.383807* 0.0192 FIRE: 21 16:37:04 -2898.383826* 0.0190 FIRE: 22 16:37:04 -2898.383863* 0.0186 FIRE: 23 16:37:04 -2898.383917* 0.0180 FIRE: 24 16:37:04 -2898.383986* 0.0172 FIRE: 25 16:37:04 -2898.384066* 0.0162 FIRE: 26 16:37:04 -2898.384156* 0.0151 FIRE: 27 16:37:04 -2898.384252* 0.0138 FIRE: 28 16:37:04 -2898.384362* 0.0122 FIRE: 29 16:37:04 -2898.384482* 0.0104 FIRE: 30 16:37:04 -2898.384609* 0.0081 FIRE: 31 16:37:04 -2898.384735* 0.0056 FIRE: 32 16:37:04 -2898.384856* 0.0045 FIRE: 33 16:37:04 -2898.384968* 0.0052 FIRE: 34 16:37:04 -2898.385075* 0.0057 FIRE: 35 16:37:04 -2898.385185* 0.0057 FIRE: 36 16:37:04 -2898.385309* 0.0058 FIRE: 37 16:37:04 -2898.385449* 0.0060 FIRE: 38 16:37:04 -2898.385590* 0.0050 FIRE: 39 16:37:04 -2898.385698* 0.0026 FIRE: 40 16:37:04 -2898.385735* 0.0026 FIRE: 41 16:37:04 -2898.385738* 0.0026 FIRE: 42 16:37:04 -2898.385743* 0.0024 FIRE: 43 16:37:04 -2898.385749* 0.0022 FIRE: 44 16:37:04 -2898.385757* 0.0019 FIRE: 45 16:37:04 -2898.385765* 0.0016 FIRE: 46 16:37:04 -2898.385773* 0.0013 FIRE: 47 16:37:04 -2898.385781* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.672150 Iterations: 164 Function evaluations: 374 Current VFE: 0.6721498237930064 Energy of Supercell: -2902.418025586068 Unrelaxed Cell Volume: 14148.285550901106 Current Relaxed Cell Volume: 14141.21988972694 Current Relaxation Volume: 7.065661174165143 Current Cell: [[ 2.41821908e+01 0.00000000e+00 0.00000000e+00] [ 1.27689876e-04 2.41821899e+01 0.00000000e+00] [ 1.41077918e-05 -3.18141370e-05 2.41821886e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:10 -2898.386596* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.672150 Iterations: 211 Function evaluations: 420 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:13 -2898.386596* 0.0009 FIRE: 1 16:37:13 -2898.386597* 0.0009 FIRE: 2 16:37:13 -2898.386600* 0.0009 FIRE: 3 16:37:13 -2898.386603* 0.0008 FIRE: 4 16:37:13 -2898.386608* 0.0007 FIRE: 5 16:37:13 -2898.386613* 0.0005 FIRE: 6 16:37:13 -2898.386619* 0.0004 FIRE: 7 16:37:13 -2898.386625* 0.0004 FIRE: 8 16:37:13 -2898.386631* 0.0003 FIRE: 9 16:37:13 -2898.386637* 0.0003 FIRE: 10 16:37:13 -2898.386643* 0.0003 FIRE: 11 16:37:13 -2898.386649* 0.0003 FIRE: 12 16:37:13 -2898.386653* 0.0004 FIRE: 13 16:37:13 -2898.386655* 0.0004 FIRE: 14 16:37:13 -2898.386655* 0.0004 FIRE: 15 16:37:13 -2898.386655* 0.0003 FIRE: 16 16:37:13 -2898.386655* 0.0003 FIRE: 17 16:37:13 -2898.386656* 0.0003 FIRE: 18 16:37:13 -2898.386656* 0.0003 FIRE: 19 16:37:13 -2898.386656* 0.0003 FIRE: 20 16:37:13 -2898.386657* 0.0003 Optimization terminated successfully. Current function value: 0.672089 Iterations: 295 Function evaluations: 598 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6720887717892765 Vacancy Formation Energy (unrelaxed): 0.7703184144420447 Unrelaxed Cell Volume: 14148.285550901106 Relaxed Cell Volume: 14141.21988972694 Relaxation Volume: 7.065661174165143 Relaxed Cell Vector: [24.182188911455228, -2.9145325417023584e-09, 24.182188378183046, 2.5916374855945828e-05, -4.760555818584219e-06, 24.18219112531373] Unrelaxed Cell Vector: [24.186216652393348, 0.0, 24.186216652393348, 0.0, 0.0, 24.186216652393348] Relaxed Cell: [[ 2.41821889e+01 0.00000000e+00 0.00000000e+00] [-2.91453254e-09 2.41821884e+01 0.00000000e+00] [ 2.59163749e-05 -4.76055582e-06 2.41821911e+01]] Unrelaxed Cell: [[24.18621665 0. 0. ] [ 0. 24.18621665 0. ] [ 0. 0. 24.18621665]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.770318414432495, 0.7703184144320403, 0.7703184144420447] Formation Energy By Size: [0.6716290562701488, 0.6718966454645852, 0.6720887717892765] Relaxation Volume By Size: [7.082947012081604, 7.071823285979917, 7.065661174165143] [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: [0.77031841 0.77031841] Fitting Results: (array([7.70318414e-01, 5.96326234e-11]), 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: [0.67162906 0.67189665] Fitting Results: (array([ 0.67217739, -0.03509366]), 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: [7.08294701 7.07182329] Fitting Results: (array([7.06015249, 1.45884932]), 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: [0.77031841 0.77031841] Fitting Results: (array([ 7.70318414e-01, -2.96840645e-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: [0.67189665 0.67208877] Fitting Results: (array([ 0.67235268, -0.05700451]), 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: [7.07182329 7.06566117] Fitting Results: (array([7.05719673, 1.82831889]), 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: [0.77031841 0.77031841 0.77031841] Fitting Results: (array([ 7.70318414e-01, -7.10386354e-10]), array([3.18035543e-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: [0.67162906 0.67189665 0.67208877] Fitting Results: (array([ 0.67225449, -0.04066555]), array([1.66529259e-09]), 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: [7.08294701 7.07182329 7.06566117] Fitting Results: (array([7.05885252, 1.55280467]), array([4.73510347e-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: [0.77031841 0.77031841 0.77031841] Fitting Results: (array([ 7.70318414e-01, -1.61008431e-08, 5.34302590e-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: [0.67162906 0.67189665 0.67208877] Fitting Results: (array([ 0.6724943 , -0.15203317, 0.38662927]), 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: [7.08294701 7.07182329 7.06566117] Fitting Results: (array([ 7.05480864, 3.43073042, -6.51949846]), 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: [0.77031841 0.77031841 0.77031841] Fitting Results: (array([ 7.70318414e-01, -8.83355266e-09, 1.03281021e-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: [0.67162906 0.67189665 0.67208877] Fitting Results: (array([ 0.67245306, -0.09944598, 0.74735676]), 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: [7.08294701 7.07182329 7.06566117] Fitting Results: (array([ 7.05550413, 2.54398404, -12.60223086]), 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: [0.77031841 0.77031841 0.77031841] Fitting Results: (array([ 7.70318414e-01, -6.44637436e-09, 2.75386026e-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: [0.67162906 0.67189665 0.67208877] Fitting Results: (array([ 0.67242649, -0.08217201, 1.99273406]), 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: [7.08294701 7.07182329 7.06566117] Fitting Results: (array([ 7.05595221, 2.2527033 , -33.60228467]), 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: [[0.7703184144315628, 0.7703184144557873], [0.770318414442217], [0.770318414475359], [0.7703184144696591], [0.7703184144659864]] Formation Energy Fits By Size: [[0.6721773947833377, 0.6723526815759406], [0.6722544878455077], [0.6724943040176462], [0.6724530591631706], [0.6724264865412467]] Relaxation Volume Fits By Size: [[7.060152491381421, 7.057196734859137], [7.0588525171052785], [7.0548086401855], [7.0555041275397805], [7.055952205797118]] [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" 0.7703184144557873 "source-unit" "eV" "source-std-uncert-value" 6.105200372985877e-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" 4.031036108732224 "source-unit" "angstrom" } "host-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "host-c" { "source-value" 4.031036108732224 "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" 3.359280122204629 "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" 4.031036108732224 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.031036108732224 "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" 0.6723526815759406 "source-unit" "eV" "source-std-uncert-value" 0.00015422147436099025 } "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" 4.031036108732224 "source-unit" "angstrom" } "host-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "host-c" { "source-value" 4.031036108732224 "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" 3.359280122204629 "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" 4.031036108732224 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.031036108732224 "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" 7.057196734859137 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0024481751278986746 } "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" 4.031036108732224 "source-unit" "angstrom" } "host-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "host-c" { "source-value" 4.031036108732224 "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" ] } } ]