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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 [4.032073378562927] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12829351 0. 0. ] [ 0. 16.12829351 0. ] [ 0. 0. 16.12829351]] Unrelaxed Cell Vector: [16.12829351425171, 0.0, 16.12829351425171, 0.0, 0.0, 16.12829351425171] Unrelaxed Cell Energy: -860.1617269063662 Energy of Unrelaxed Cell With Vacancy: -860.1617269063662 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -856.021176* 0.2370 FIRE: 1 16:36:44 -856.028961* 0.2253 FIRE: 2 16:36:44 -856.042945* 0.2023 FIRE: 3 16:36:44 -856.060318* 0.1693 FIRE: 4 16:36:44 -856.077697* 0.1282 FIRE: 5 16:36:44 -856.091925* 0.0814 FIRE: 6 16:36:44 -856.100879* 0.0443 FIRE: 7 16:36:44 -856.104222* 0.0431 FIRE: 8 16:36:44 -856.103334* 0.0544 FIRE: 9 16:36:44 -856.103616* 0.0532 FIRE: 10 16:36:44 -856.104158* 0.0509 FIRE: 11 16:36:44 -856.104919* 0.0475 FIRE: 12 16:36:44 -856.105840* 0.0431 FIRE: 13 16:36:44 -856.106853* 0.0378 FIRE: 14 16:36:44 -856.107882* 0.0317 FIRE: 15 16:36:44 -856.108853* 0.0248 FIRE: 16 16:36:44 -856.109778* 0.0167 FIRE: 17 16:36:44 -856.110541* 0.0104 FIRE: 18 16:36:44 -856.111014* 0.0072 FIRE: 19 16:36:44 -856.111129* 0.0130 FIRE: 20 16:36:44 -856.111139* 0.0129 FIRE: 21 16:36:44 -856.111158* 0.0126 FIRE: 22 16:36:44 -856.111186* 0.0123 FIRE: 23 16:36:44 -856.111222* 0.0118 FIRE: 24 16:36:44 -856.111264* 0.0112 FIRE: 25 16:36:44 -856.111311* 0.0106 FIRE: 26 16:36:44 -856.111363* 0.0098 FIRE: 27 16:36:44 -856.111421* 0.0089 FIRE: 28 16:36:44 -856.111487* 0.0077 FIRE: 29 16:36:44 -856.111557* 0.0064 FIRE: 30 16:36:44 -856.111629* 0.0049 FIRE: 31 16:36:44 -856.111699* 0.0035 FIRE: 32 16:36:44 -856.111764* 0.0040 FIRE: 33 16:36:44 -856.111822* 0.0044 FIRE: 34 16:36:44 -856.111876* 0.0045 FIRE: 35 16:36:44 -856.111930* 0.0045 FIRE: 36 16:36:44 -856.111983* 0.0039 FIRE: 37 16:36:44 -856.112028* 0.0029 FIRE: 38 16:36:44 -856.112050* 0.0019 FIRE: 39 16:36:44 -856.112051* 0.0018 FIRE: 40 16:36:44 -856.112052* 0.0018 FIRE: 41 16:36:44 -856.112053* 0.0016 FIRE: 42 16:36:44 -856.112054* 0.0015 FIRE: 43 16:36:44 -856.112056* 0.0013 FIRE: 44 16:36:44 -856.112058* 0.0011 FIRE: 45 16:36:44 -856.112059* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.686974 Iterations: 375 Function evaluations: 683 Current VFE: 0.6869741526911639 Energy of Supercell: -860.1617269063662 Unrelaxed Cell Volume: 4195.321573395588 Current Relaxed Cell Volume: 4188.649162325282 Current Relaxation Volume: 6.672411070305316 Current Cell: [[1.61197391e+01 0.00000000e+00 0.00000000e+00] [7.00149744e-06 1.61197384e+01 0.00000000e+00] [7.50849092e-05 3.06065479e-05 1.61197384e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:49 -856.114746* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.686974 Iterations: 236 Function evaluations: 468 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -856.114746* 0.0006 FIRE: 1 16:36:52 -856.114746* 0.0006 FIRE: 2 16:36:52 -856.114747* 0.0005 FIRE: 3 16:36:52 -856.114747* 0.0004 FIRE: 4 16:36:52 -856.114748* 0.0004 FIRE: 5 16:36:52 -856.114748* 0.0003 FIRE: 6 16:36:52 -856.114749* 0.0002 FIRE: 7 16:36:52 -856.114749* 0.0002 FIRE: 8 16:36:52 -856.114749* 0.0002 FIRE: 9 16:36:52 -856.114749* 0.0002 FIRE: 10 16:36:52 -856.114749* 0.0002 FIRE: 11 16:36:52 -856.114749* 0.0002 FIRE: 12 16:36:52 -856.114749* 0.0002 FIRE: 13 16:36:52 -856.114749* 0.0002 FIRE: 14 16:36:52 -856.114749* 0.0002 FIRE: 15 16:36:52 -856.114749* 0.0002 FIRE: 16 16:36:52 -856.114749* 0.0001 FIRE: 17 16:36:52 -856.114749* 0.0001 FIRE: 18 16:36:52 -856.114749* 0.0001 FIRE: 19 16:36:52 -856.114749* 0.0000 FIRE: 20 16:36:52 -856.114749* 0.0000 Optimization terminated successfully. Current function value: 0.686971 Iterations: 266 Function evaluations: 550 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6869710463008687 Vacancy Formation Energy (unrelaxed): 0.7805439070203875 Unrelaxed Cell Volume: 4195.321573395588 Relaxed Cell Volume: 4188.649162325282 Relaxation Volume: 6.672411070305316 Relaxed Cell Vector: [16.119736232659406, 1.6489759692304992e-05, 16.11973603416592, 7.134170597383908e-07, 3.8081205045938347e-06, 16.119735389380015] Unrelaxed Cell Vector: [16.12829351425171, 0.0, 16.12829351425171, 0.0, 0.0, 16.12829351425171] Relaxed Cell: [[1.61197362e+01 0.00000000e+00 0.00000000e+00] [1.64897597e-05 1.61197360e+01 0.00000000e+00] [7.13417060e-07 3.80812050e-06 1.61197354e+01]] Unrelaxed Cell: [[16.12829351 0. 0. ] [ 0. 16.12829351 0. ] [ 0. 0. 16.12829351]] Supercell Size: 5 Unrelaxed Cell: [[20.16036689 0. 0. ] [ 0. 20.16036689 0. ] [ 0. 0. 20.16036689]] Unrelaxed Cell Vector: [20.160366892814636, 0.0, 20.160366892814636, 0.0, 0.0, 20.160366892814636] Unrelaxed Cell Energy: -1680.0033728645153 Energy of Unrelaxed Cell With Vacancy: -1680.0033728645153 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:58 -1675.862822* 0.2370 FIRE: 1 16:36:58 -1675.870607* 0.2253 FIRE: 2 16:36:58 -1675.884592* 0.2023 FIRE: 3 16:36:58 -1675.901968* 0.1693 FIRE: 4 16:36:58 -1675.919354* 0.1282 FIRE: 5 16:36:58 -1675.933597* 0.0815 FIRE: 6 16:36:58 -1675.942579* 0.0444 FIRE: 7 16:36:58 -1675.945970* 0.0432 FIRE: 8 16:36:58 -1675.945165* 0.0543 FIRE: 9 16:36:58 -1675.945450* 0.0532 FIRE: 10 16:36:58 -1675.945999* 0.0509 FIRE: 11 16:36:58 -1675.946770* 0.0475 FIRE: 12 16:36:58 -1675.947705* 0.0431 FIRE: 13 16:36:58 -1675.948734* 0.0377 FIRE: 14 16:36:58 -1675.949783* 0.0316 FIRE: 15 16:36:58 -1675.950778* 0.0247 FIRE: 16 16:36:58 -1675.951734* 0.0166 FIRE: 17 16:36:58 -1675.952536* 0.0107 FIRE: 18 16:36:58 -1675.953062* 0.0075 FIRE: 19 16:36:58 -1675.953248* 0.0130 FIRE: 20 16:36:58 -1675.953259* 0.0129 FIRE: 21 16:36:58 -1675.953281* 0.0127 FIRE: 22 16:36:58 -1675.953313* 0.0123 FIRE: 23 16:36:58 -1675.953354* 0.0119 FIRE: 24 16:36:58 -1675.953403* 0.0113 FIRE: 25 16:36:58 -1675.953458* 0.0106 FIRE: 26 16:36:58 -1675.953518* 0.0099 FIRE: 27 16:36:58 -1675.953589* 0.0090 FIRE: 28 16:36:58 -1675.953669* 0.0079 FIRE: 29 16:36:58 -1675.953758* 0.0066 FIRE: 30 16:36:58 -1675.953852* 0.0051 FIRE: 31 16:36:58 -1675.953949* 0.0039 FIRE: 32 16:36:58 -1675.954047* 0.0045 FIRE: 33 16:36:58 -1675.954145* 0.0049 FIRE: 34 16:36:58 -1675.954245* 0.0050 FIRE: 35 16:36:58 -1675.954349* 0.0048 FIRE: 36 16:36:58 -1675.954457* 0.0043 FIRE: 37 16:36:58 -1675.954560* 0.0030 FIRE: 38 16:36:58 -1675.954638* 0.0015 FIRE: 39 16:36:58 -1675.954664* 0.0015 FIRE: 40 16:36:58 -1675.954665* 0.0015 FIRE: 41 16:36:58 -1675.954667* 0.0014 FIRE: 42 16:36:58 -1675.954670* 0.0013 FIRE: 43 16:36:58 -1675.954674* 0.0012 FIRE: 44 16:36:58 -1675.954677* 0.0010 FIRE: 45 16:36:58 -1675.954681* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.687314 Iterations: 340 Function evaluations: 635 Current VFE: 0.6873140257189334 Energy of Supercell: -1680.0033728645153 Unrelaxed Cell Volume: 8193.987448038248 Current Relaxed Cell Volume: 8187.327860130899 Current Relaxation Volume: 6.659587907348396 Current Cell: [[2.01549040e+01 0.00000000e+00 0.00000000e+00] [6.33724637e-05 2.01549028e+01 0.00000000e+00] [3.89659454e-05 4.42022503e-05 2.01549042e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:05 -1675.956052* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.687314 Iterations: 239 Function evaluations: 464 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:10 -1675.956052* 0.0009 FIRE: 1 16:37:10 -1675.956053* 0.0009 FIRE: 2 16:37:10 -1675.956055* 0.0008 FIRE: 3 16:37:10 -1675.956057* 0.0007 FIRE: 4 16:37:10 -1675.956060* 0.0007 FIRE: 5 16:37:10 -1675.956063* 0.0006 FIRE: 6 16:37:10 -1675.956066* 0.0005 FIRE: 7 16:37:10 -1675.956069* 0.0004 FIRE: 8 16:37:10 -1675.956071* 0.0004 FIRE: 9 16:37:10 -1675.956073* 0.0004 FIRE: 10 16:37:10 -1675.956074* 0.0002 FIRE: 11 16:37:10 -1675.956074* 0.0002 FIRE: 12 16:37:10 -1675.956074* 0.0002 FIRE: 13 16:37:10 -1675.956074* 0.0002 FIRE: 14 16:37:10 -1675.956074* 0.0002 FIRE: 15 16:37:10 -1675.956074* 0.0002 FIRE: 16 16:37:10 -1675.956074* 0.0002 FIRE: 17 16:37:10 -1675.956074* 0.0002 FIRE: 18 16:37:10 -1675.956074* 0.0001 FIRE: 19 16:37:10 -1675.956075* 0.0001 FIRE: 20 16:37:10 -1675.956075* 0.0001 Optimization terminated successfully. Current function value: 0.687291 Iterations: 291 Function evaluations: 585 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6872914067589591 Vacancy Formation Energy (unrelaxed): 0.7805439070207285 Unrelaxed Cell Volume: 8193.987448038248 Relaxed Cell Volume: 8187.327860130899 Relaxation Volume: 6.659587907348396 Relaxed Cell Vector: [20.154902284101684, 1.5142393526735526e-06, 20.154901392246863, 1.463326523757305e-07, 2.3077511025414776e-08, 20.154900637637752] Unrelaxed Cell Vector: [20.160366892814636, 0.0, 20.160366892814636, 0.0, 0.0, 20.160366892814636] Relaxed Cell: [[2.01549023e+01 0.00000000e+00 0.00000000e+00] [1.51423935e-06 2.01549014e+01 0.00000000e+00] [1.46332652e-07 2.30775110e-08 2.01549006e+01]] Unrelaxed Cell: [[20.16036689 0. 0. ] [ 0. 20.16036689 0. ] [ 0. 0. 20.16036689]] Supercell Size: 6 Unrelaxed Cell: [[24.19244027 0. 0. ] [ 0. 24.19244027 0. ] [ 0. 0. 24.19244027]] Unrelaxed Cell Vector: [24.192440271377563, 0.0, 24.192440271377563, 0.0, 0.0, 24.192440271377563] Unrelaxed Cell Energy: -2903.0458283110065 Energy of Unrelaxed Cell With Vacancy: -2903.0458283110065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:18 -2898.905278* 0.2370 FIRE: 1 16:37:18 -2898.913063* 0.2253 FIRE: 2 16:37:18 -2898.927047* 0.2023 FIRE: 3 16:37:18 -2898.944423* 0.1693 FIRE: 4 16:37:18 -2898.961810* 0.1282 FIRE: 5 16:37:18 -2898.976053* 0.0815 FIRE: 6 16:37:19 -2898.985036* 0.0444 FIRE: 7 16:37:19 -2898.988430* 0.0432 FIRE: 8 16:37:19 -2898.987631* 0.0543 FIRE: 9 16:37:19 -2898.987917* 0.0532 FIRE: 10 16:37:19 -2898.988466* 0.0509 FIRE: 11 16:37:19 -2898.989238* 0.0475 FIRE: 12 16:37:19 -2898.990175* 0.0430 FIRE: 13 16:37:19 -2898.991207* 0.0377 FIRE: 14 16:37:19 -2898.992258* 0.0316 FIRE: 15 16:37:19 -2898.993256* 0.0247 FIRE: 16 16:37:19 -2898.994217* 0.0166 FIRE: 17 16:37:19 -2898.995027* 0.0107 FIRE: 18 16:37:19 -2898.995563* 0.0075 FIRE: 19 16:37:19 -2898.995764* 0.0130 FIRE: 20 16:37:19 -2898.995775* 0.0129 FIRE: 21 16:37:19 -2898.995798* 0.0127 FIRE: 22 16:37:19 -2898.995831* 0.0123 FIRE: 23 16:37:19 -2898.995874* 0.0118 FIRE: 24 16:37:19 -2898.995925* 0.0113 FIRE: 25 16:37:19 -2898.995982* 0.0106 FIRE: 26 16:37:19 -2898.996046* 0.0099 FIRE: 27 16:37:19 -2898.996120* 0.0090 FIRE: 28 16:37:19 -2898.996205* 0.0079 FIRE: 29 16:37:19 -2898.996299* 0.0066 FIRE: 30 16:37:19 -2898.996402* 0.0051 FIRE: 31 16:37:19 -2898.996509* 0.0040 FIRE: 32 16:37:19 -2898.996619* 0.0046 FIRE: 33 16:37:19 -2898.996733* 0.0050 FIRE: 34 16:37:19 -2898.996851* 0.0051 FIRE: 35 16:37:19 -2898.996978* 0.0049 FIRE: 36 16:37:19 -2898.997113* 0.0044 FIRE: 37 16:37:19 -2898.997248* 0.0032 FIRE: 38 16:37:19 -2898.997362* 0.0014 FIRE: 39 16:37:19 -2898.997428* 0.0016 FIRE: 40 16:37:19 -2898.997441* 0.0029 FIRE: 41 16:37:19 -2898.997444* 0.0028 FIRE: 42 16:37:19 -2898.997450* 0.0026 FIRE: 43 16:37:19 -2898.997458* 0.0024 FIRE: 44 16:37:19 -2898.997467* 0.0021 FIRE: 45 16:37:19 -2898.997476* 0.0017 FIRE: 46 16:37:19 -2898.997485* 0.0013 FIRE: 47 16:37:19 -2898.997492* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.687537 Iterations: 334 Function evaluations: 622 Current VFE: 0.6875366748495253 Energy of Supercell: -2903.0458283110065 Unrelaxed Cell Volume: 14159.210310210105 Current Relaxed Cell Volume: 14152.554918053083 Current Relaxation Volume: 6.655392157021197 Current Cell: [[2.41886524e+01 0.00000000e+00 0.00000000e+00] [5.40992287e-05 2.41886467e+01 0.00000000e+00] [1.00346505e-04 2.58372158e-05 2.41886485e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:28 -2898.998285* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.687537 Iterations: 313 Function evaluations: 578 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:35 -2898.998285* 0.0009 FIRE: 1 16:37:35 -2898.998286* 0.0009 FIRE: 2 16:37:35 -2898.998288* 0.0008 FIRE: 3 16:37:35 -2898.998292* 0.0007 FIRE: 4 16:37:35 -2898.998296* 0.0007 FIRE: 5 16:37:35 -2898.998300* 0.0005 FIRE: 6 16:37:35 -2898.998305* 0.0004 FIRE: 7 16:37:35 -2898.998310* 0.0003 FIRE: 8 16:37:35 -2898.998315* 0.0003 FIRE: 9 16:37:35 -2898.998320* 0.0003 FIRE: 10 16:37:35 -2898.998324* 0.0002 FIRE: 11 16:37:35 -2898.998326* 0.0002 FIRE: 12 16:37:35 -2898.998327* 0.0003 FIRE: 13 16:37:35 -2898.998328* 0.0003 FIRE: 14 16:37:35 -2898.998328* 0.0003 FIRE: 15 16:37:35 -2898.998328* 0.0003 FIRE: 16 16:37:35 -2898.998328* 0.0003 FIRE: 17 16:37:35 -2898.998328* 0.0002 FIRE: 18 16:37:35 -2898.998328* 0.0002 FIRE: 19 16:37:35 -2898.998329* 0.0002 FIRE: 20 16:37:35 -2898.998329* 0.0002 Optimization terminated successfully. Current function value: 0.687493 Iterations: 342 Function evaluations: 659 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6874927294011286 Vacancy Formation Energy (unrelaxed): 0.7805439070202738 Unrelaxed Cell Volume: 14159.210310210105 Relaxed Cell Volume: 14152.554918053083 Relaxation Volume: 6.655392157021197 Relaxed Cell Vector: [24.18864787630008, -1.8956625090892088e-07, 24.188649036567302, 9.92945612378495e-07, -9.256779653322965e-08, 24.18864768255859] Unrelaxed Cell Vector: [24.192440271377563, 0.0, 24.192440271377563, 0.0, 0.0, 24.192440271377563] Relaxed Cell: [[ 2.41886479e+01 0.00000000e+00 0.00000000e+00] [-1.89566251e-07 2.41886490e+01 0.00000000e+00] [ 9.92945612e-07 -9.25677965e-08 2.41886477e+01]] Unrelaxed Cell: [[24.19244027 0. 0. ] [ 0. 24.19244027 0. ] [ 0. 0. 24.19244027]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7805439070203875, 0.7805439070207285, 0.7805439070202738] Formation Energy By Size: [0.6869710463008687, 0.6872914067589591, 0.6874927294011286] Relaxation Volume By Size: [6.672411070305316, 6.659587907348396, 6.655392157021197] [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: [0.78054391 0.78054391] Fitting Results: (array([ 7.80543907e-01, -4.47450657e-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: [0.68697105 0.68729141] Fitting Results: (array([ 0.68762752, -0.04201449]), 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: [6.67241107 6.65958791] Fitting Results: (array([6.6461341 , 1.68172629]), 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: [0.78054391 0.78054391] Fitting Results: (array([7.80543907e-01, 1.34910626e-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: [0.68729141 0.68749273] Fitting Results: (array([ 0.68776927, -0.05973309]), 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: [6.65958791 6.65539216] Fitting Results: (array([6.64962876, 1.24489295]), 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: [0.78054391 0.78054391 0.78054391] Fitting Results: (array([7.80543907e-01, 9.60352014e-13]), array([1.11949485e-25]), 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: [0.68697105 0.68729141 0.68749273] Fitting Results: (array([ 0.68768987, -0.04652029]), array([1.08900833e-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: [6.67241107 6.65958791 6.65539216] Fitting Results: (array([6.64767109, 1.57064047]), array([6.6191722e-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: [0.78054391 0.78054391 0.78054391] Fitting Results: (array([ 7.80543907e-01, 9.14073781e-10, -3.17000903e-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: [0.68697105 0.68729141 0.68749273] Fitting Results: (array([ 0.6878838 , -0.13657974, 0.31265477]), 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: [6.67241107 6.65958791 6.65539216] Fitting Results: (array([ 6.65245227, -0.64967926, 7.7081701 ]), 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: [0.78054391 0.78054391 0.78054391] Fitting Results: (array([ 7.80543907e-01, 4.82906563e-10, -6.12764707e-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: [0.68697105 0.68729141 0.68749273] Fitting Results: (array([ 0.68785044, -0.09405415, 0.6043636 ]), 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: [6.67241107 6.65958791 6.65539216] Fitting Results: (array([ 6.65162998, 0.39874371, 14.89994049]), 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: [0.78054391 0.78054391 0.78054391] Fitting Results: (array([ 7.80543907e-01, 3.41275631e-10, -1.63386105e-08]), 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: [0.68697105 0.68729141 0.68749273] Fitting Results: (array([ 0.68782896, -0.08008524, 1.61146053]), 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: [6.67241107 6.65958791 6.65539216] Fitting Results: (array([ 6.6511002 , 0.74313239, 39.72884228]), 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: [[0.7805439070210858, 0.7805439070196492], [0.7805439070204542], [0.7805439070184883], [0.7805439070188266], [0.7805439070190437]] Formation Energy Fits By Size: [[0.6876275226494142, 0.6877692714920208], [0.6876898653517555], [0.6878837970469747], [0.6878504436476764], [0.6878289552152235]] Relaxation Volume Fits By Size: [[6.6461340970329355, 6.649628763714604], [6.64767108993327], [6.65245226924549], [6.651629976723695], [6.6511002023174095]] [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" 0.7805439070196492 "source-unit" "eV" "source-std-uncert-value" 4.394544839669835e-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" 4.032073378562927 "source-unit" "angstrom" } "host-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "host-c" { "source-value" 4.032073378562927 "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" 3.360006745728038 "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" 4.032073378562927 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032073378562927 "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" 0.6877692714920208 "source-unit" "eV" "source-std-uncert-value" 0.00012266745767427985 } "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" 4.032073378562927 "source-unit" "angstrom" } "host-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "host-c" { "source-value" 4.032073378562927 "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" 3.360006745728038 "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" 4.032073378562927 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032073378562927 "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" 6.649628763714604 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003333049582538969 } "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" 4.032073378562927 "source-unit" "angstrom" } "host-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "host-c" { "source-value" 4.032073378562927 "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" ] } } ]