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_MishinFarkasMehl_1999_Al__MO_651801486679_005 [4.050004702806472] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20001881 0. 0. ] [ 0. 16.20001881 0. ] [ 0. 0. 16.20001881]] Unrelaxed Cell Vector: [16.20001881122589, 0.0, 16.20001881122589, 0.0, 0.0, 16.20001881122589] Unrelaxed Cell Energy: -860.1599969750396 Energy of Unrelaxed Cell With Vacancy: -860.1599969750396 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:45 -856.030829* 0.2419 FIRE: 1 16:36:45 -856.038352* 0.2299 FIRE: 2 16:36:45 -856.051892* 0.2064 FIRE: 3 16:36:45 -856.068771* 0.1727 FIRE: 4 16:36:45 -856.085758* 0.1305 FIRE: 5 16:36:45 -856.099822* 0.0824 FIRE: 6 16:36:45 -856.108925* 0.0504 FIRE: 7 16:36:45 -856.112790* 0.0465 FIRE: 8 16:36:45 -856.112814* 0.0556 FIRE: 9 16:36:45 -856.113108* 0.0543 FIRE: 10 16:36:45 -856.113672* 0.0518 FIRE: 11 16:36:45 -856.114463* 0.0481 FIRE: 12 16:36:45 -856.115422* 0.0433 FIRE: 13 16:36:45 -856.116475* 0.0376 FIRE: 14 16:36:45 -856.117546* 0.0309 FIRE: 15 16:36:45 -856.118556* 0.0236 FIRE: 16 16:36:45 -856.119523* 0.0162 FIRE: 17 16:36:45 -856.120327* 0.0111 FIRE: 18 16:36:45 -856.120850* 0.0080 FIRE: 19 16:36:45 -856.121035* 0.0162 FIRE: 20 16:36:45 -856.121047* 0.0160 FIRE: 21 16:36:45 -856.121071* 0.0157 FIRE: 22 16:36:45 -856.121107* 0.0153 FIRE: 23 16:36:45 -856.121152* 0.0147 FIRE: 24 16:36:45 -856.121206* 0.0140 FIRE: 25 16:36:45 -856.121268* 0.0132 FIRE: 26 16:36:45 -856.121334* 0.0123 FIRE: 27 16:36:45 -856.121411* 0.0111 FIRE: 28 16:36:45 -856.121499* 0.0097 FIRE: 29 16:36:45 -856.121594* 0.0081 FIRE: 30 16:36:45 -856.121694* 0.0063 FIRE: 31 16:36:45 -856.121795* 0.0044 FIRE: 32 16:36:45 -856.121894* 0.0049 FIRE: 33 16:36:45 -856.121988* 0.0052 FIRE: 34 16:36:45 -856.122080* 0.0054 FIRE: 35 16:36:45 -856.122172* 0.0053 FIRE: 36 16:36:45 -856.122261* 0.0044 FIRE: 37 16:36:45 -856.122336* 0.0032 FIRE: 38 16:36:45 -856.122372* 0.0018 FIRE: 39 16:36:45 -856.122344* 0.0024 FIRE: 40 16:36:45 -856.122345* 0.0023 FIRE: 41 16:36:45 -856.122347* 0.0022 FIRE: 42 16:36:45 -856.122350* 0.0021 FIRE: 43 16:36:45 -856.122354* 0.0019 FIRE: 44 16:36:45 -856.122358* 0.0017 FIRE: 45 16:36:45 -856.122361* 0.0014 FIRE: 46 16:36:45 -856.122365* 0.0011 FIRE: 47 16:36:45 -856.122368* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673742 Iterations: 285 Function evaluations: 552 Current VFE: 0.6737417891632731 Energy of Supercell: -860.1599969750396 Unrelaxed Cell Volume: 4251.542810471559 Current Relaxed Cell Volume: 4243.33254916235 Current Relaxation Volume: 8.210261309209272 Current Cell: [[1.61895839e+01 0.00000000e+00 0.00000000e+00] [5.23753327e-06 1.61895846e+01 0.00000000e+00] [7.39275031e-05 4.87741329e-05 1.61895835e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:49 -856.126255* 0.0013 FIRE: 1 16:36:49 -856.126256* 0.0012 FIRE: 2 16:36:49 -856.126257* 0.0011 FIRE: 3 16:36:49 -856.126259* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673738 Iterations: 233 Function evaluations: 467 Current VFE: 0.6737380020368846 Energy of Supercell: -860.1599969750396 Unrelaxed Cell Volume: 4251.542810471559 Current Relaxed Cell Volume: 4243.330261595361 Current Relaxation Volume: 8.212548876198525 Current Cell: [[ 1.61895812e+01 0.00000000e+00 0.00000000e+00] [ 1.03815121e-05 1.61895812e+01 0.00000000e+00] [-6.42969137e-07 4.68485209e-07 1.61895809e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:51 -856.126259* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673738 Iterations: 150 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -856.126259* 0.0009 FIRE: 1 16:36:52 -856.126259* 0.0009 FIRE: 2 16:36:52 -856.126260* 0.0008 FIRE: 3 16:36:52 -856.126261* 0.0007 FIRE: 4 16:36:52 -856.126263* 0.0006 FIRE: 5 16:36:52 -856.126264* 0.0005 FIRE: 6 16:36:52 -856.126265* 0.0004 FIRE: 7 16:36:52 -856.126266* 0.0003 FIRE: 8 16:36:52 -856.126267* 0.0005 FIRE: 9 16:36:52 -856.126267* 0.0005 FIRE: 10 16:36:52 -856.126267* 0.0005 FIRE: 11 16:36:52 -856.126268* 0.0003 FIRE: 12 16:36:52 -856.126268* 0.0003 FIRE: 13 16:36:52 -856.126268* 0.0003 FIRE: 14 16:36:52 -856.126268* 0.0003 FIRE: 15 16:36:52 -856.126268* 0.0002 FIRE: 16 16:36:52 -856.126268* 0.0002 FIRE: 17 16:36:52 -856.126268* 0.0002 FIRE: 18 16:36:52 -856.126268* 0.0001 FIRE: 19 16:36:52 -856.126268* 0.0001 FIRE: 20 16:36:52 -856.126268* 0.0000 Optimization terminated successfully. Current function value: 0.673729 Iterations: 160 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6737289962100022 Vacancy Formation Energy (unrelaxed): 0.7691683668394944 Unrelaxed Cell Volume: 4251.542810471559 Relaxed Cell Volume: 4243.330261595361 Relaxation Volume: 8.212548876198525 Relaxed Cell Vector: [16.18957898668383, 1.0066134899797646e-05, 16.189578788025308, -6.729479657346557e-07, 4.6836184762897217e-07, 16.18957853677229] Unrelaxed Cell Vector: [16.20001881122589, 0.0, 16.20001881122589, 0.0, 0.0, 16.20001881122589] Relaxed Cell: [[ 1.61895790e+01 0.00000000e+00 0.00000000e+00] [ 1.00661349e-05 1.61895788e+01 0.00000000e+00] [-6.72947966e-07 4.68361848e-07 1.61895785e+01]] Unrelaxed Cell: [[16.20001881 0. 0. ] [ 0. 16.20001881 0. ] [ 0. 0. 16.20001881]] Supercell Size: 5 Unrelaxed Cell: [[20.25002351 0. 0. ] [ 0. 20.25002351 0. ] [ 0. 0. 20.25002351]] Unrelaxed Cell Vector: [20.25002351403236, 0.0, 20.25002351403236, 0.0, 0.0, 20.25002351403236] Unrelaxed Cell Energy: -1679.9999940919517 Energy of Unrelaxed Cell With Vacancy: -1679.9999940919517 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:54 -1675.870826* 0.2419 FIRE: 1 16:36:54 -1675.878350* 0.2299 FIRE: 2 16:36:54 -1675.891890* 0.2064 FIRE: 3 16:36:54 -1675.908770* 0.1727 FIRE: 4 16:36:54 -1675.925761* 0.1306 FIRE: 5 16:36:54 -1675.939833* 0.0824 FIRE: 6 16:36:54 -1675.948954* 0.0505 FIRE: 7 16:36:54 -1675.952852* 0.0466 FIRE: 8 16:36:54 -1675.952941* 0.0555 FIRE: 9 16:36:54 -1675.953238* 0.0543 FIRE: 10 16:36:54 -1675.953809* 0.0518 FIRE: 11 16:36:54 -1675.954611* 0.0481 FIRE: 12 16:36:54 -1675.955584* 0.0433 FIRE: 13 16:36:54 -1675.956655* 0.0375 FIRE: 14 16:36:54 -1675.957747* 0.0308 FIRE: 15 16:36:54 -1675.958784* 0.0235 FIRE: 16 16:36:54 -1675.959784* 0.0164 FIRE: 17 16:36:54 -1675.960635* 0.0114 FIRE: 18 16:36:54 -1675.961219* 0.0085 FIRE: 19 16:36:54 -1675.961487* 0.0162 FIRE: 20 16:36:54 -1675.961515* 0.0248 FIRE: 21 16:36:54 -1675.961542* 0.0245 FIRE: 22 16:36:54 -1675.961594* 0.0239 FIRE: 23 16:36:54 -1675.961670* 0.0231 FIRE: 24 16:36:54 -1675.961765* 0.0219 FIRE: 25 16:36:54 -1675.961875* 0.0205 FIRE: 26 16:36:54 -1675.961995* 0.0189 FIRE: 27 16:36:54 -1675.962121* 0.0170 FIRE: 28 16:36:54 -1675.962260* 0.0148 FIRE: 29 16:36:54 -1675.962407* 0.0121 FIRE: 30 16:36:54 -1675.962551* 0.0090 FIRE: 31 16:36:54 -1675.962684* 0.0055 FIRE: 32 16:36:54 -1675.962797* 0.0049 FIRE: 33 16:36:54 -1675.962889* 0.0060 FIRE: 34 16:36:54 -1675.962973* 0.0070 FIRE: 35 16:36:54 -1675.963064* 0.0074 FIRE: 36 16:36:54 -1675.963181* 0.0082 FIRE: 37 16:36:54 -1675.963322* 0.0078 FIRE: 38 16:36:54 -1675.963461* 0.0057 FIRE: 39 16:36:54 -1675.963545* 0.0022 FIRE: 40 16:36:54 -1675.963532* 0.0035 FIRE: 41 16:36:54 -1675.963536* 0.0034 FIRE: 42 16:36:54 -1675.963543* 0.0031 FIRE: 43 16:36:54 -1675.963552* 0.0028 FIRE: 44 16:36:54 -1675.963561* 0.0023 FIRE: 45 16:36:54 -1675.963570* 0.0018 FIRE: 46 16:36:54 -1675.963577* 0.0013 FIRE: 47 16:36:54 -1675.963582* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674421 Iterations: 263 Function evaluations: 519 Current VFE: 0.6744213413826401 Energy of Supercell: -1679.9999940919517 Unrelaxed Cell Volume: 8303.79455170227 Current Relaxed Cell Volume: 8295.593934097942 Current Relaxation Volume: 8.200617604328727 Current Cell: [[ 2.02433559e+01 0.00000000e+00 0.00000000e+00] [ 1.16540249e-04 2.02433550e+01 0.00000000e+00] [-2.92948352e-05 -2.70461479e-06 2.02433547e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:00 -1675.965573* 0.0010 FIRE: 1 16:37:00 -1675.965573* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674421 Iterations: 250 Function evaluations: 493 Current VFE: 0.6744207432927851 Energy of Supercell: -1679.9999940919517 Unrelaxed Cell Volume: 8303.79455170227 Current Relaxed Cell Volume: 8295.592963893527 Current Relaxation Volume: 8.20158780874408 Current Cell: [[ 2.02433547e+01 0.00000000e+00 0.00000000e+00] [ 6.49818258e-07 2.02433536e+01 0.00000000e+00] [ 8.55880358e-07 -3.70955669e-06 2.02433549e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:08 -1675.965573* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674421 Iterations: 121 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:13 -1675.965573* 0.0010 FIRE: 1 16:37:13 -1675.965574* 0.0009 FIRE: 2 16:37:13 -1675.965575* 0.0009 FIRE: 3 16:37:13 -1675.965576* 0.0008 FIRE: 4 16:37:13 -1675.965578* 0.0007 FIRE: 5 16:37:13 -1675.965580* 0.0005 FIRE: 6 16:37:13 -1675.965581* 0.0004 FIRE: 7 16:37:13 -1675.965583* 0.0004 FIRE: 8 16:37:13 -1675.965584* 0.0004 FIRE: 9 16:37:13 -1675.965585* 0.0004 FIRE: 10 16:37:13 -1675.965585* 0.0003 FIRE: 11 16:37:13 -1675.965585* 0.0003 FIRE: 12 16:37:13 -1675.965585* 0.0002 FIRE: 13 16:37:13 -1675.965585* 0.0002 FIRE: 14 16:37:13 -1675.965585* 0.0002 FIRE: 15 16:37:13 -1675.965585* 0.0002 FIRE: 16 16:37:13 -1675.965585* 0.0001 FIRE: 17 16:37:13 -1675.965585* 0.0001 FIRE: 18 16:37:13 -1675.965585* 0.0001 FIRE: 19 16:37:13 -1675.965585* 0.0000 FIRE: 20 16:37:13 -1675.965585* 0.0000 Optimization terminated successfully. Current function value: 0.674409 Iterations: 191 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6744091364103042 Vacancy Formation Energy (unrelaxed): 0.7691683668426776 Unrelaxed Cell Volume: 8303.79455170227 Relaxed Cell Volume: 8295.592963893527 Relaxation Volume: 8.20158780874408 Relaxed Cell Vector: [20.243355797976783, 6.716535166015753e-07, 20.243354421715374, 8.806430884213882e-07, -3.6630469814760304e-06, 20.243355999568493] Unrelaxed Cell Vector: [20.25002351403236, 0.0, 20.25002351403236, 0.0, 0.0, 20.25002351403236] Relaxed Cell: [[ 2.02433558e+01 0.00000000e+00 0.00000000e+00] [ 6.71653517e-07 2.02433544e+01 0.00000000e+00] [ 8.80643088e-07 -3.66304698e-06 2.02433560e+01]] Unrelaxed Cell: [[20.25002351 0. 0. ] [ 0. 20.25002351 0. ] [ 0. 0. 20.25002351]] Supercell Size: 6 Unrelaxed Cell: [[24.30002822 0. 0. ] [ 0. 24.30002822 0. ] [ 0. 0. 24.30002822]] Unrelaxed Cell Vector: [24.300028216838832, 0.0, 24.300028216838832, 0.0, 0.0, 24.300028216838832] Unrelaxed Cell Energy: -2903.039989791114 Energy of Unrelaxed Cell With Vacancy: -2903.039989791114 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:19 -2898.910821* 0.2419 FIRE: 1 16:37:19 -2898.918345* 0.2299 FIRE: 2 16:37:19 -2898.931885* 0.2064 FIRE: 3 16:37:19 -2898.948766* 0.1727 FIRE: 4 16:37:19 -2898.965757* 0.1306 FIRE: 5 16:37:19 -2898.979829* 0.0824 FIRE: 6 16:37:19 -2898.988950* 0.0505 FIRE: 7 16:37:19 -2898.992850* 0.0466 FIRE: 8 16:37:19 -2898.992943* 0.0555 FIRE: 9 16:37:19 -2898.993241* 0.0543 FIRE: 10 16:37:19 -2898.993813* 0.0518 FIRE: 11 16:37:19 -2898.994616* 0.0481 FIRE: 12 16:37:19 -2898.995591* 0.0433 FIRE: 13 16:37:19 -2898.996664* 0.0375 FIRE: 14 16:37:19 -2898.997759* 0.0308 FIRE: 15 16:37:19 -2898.998799* 0.0235 FIRE: 16 16:37:19 -2898.999804* 0.0164 FIRE: 17 16:37:19 -2899.000662* 0.0114 FIRE: 18 16:37:19 -2899.001258* 0.0085 FIRE: 19 16:37:19 -2899.001543* 0.0162 FIRE: 20 16:37:19 -2899.001595* 0.0248 FIRE: 21 16:37:19 -2899.001623* 0.0245 FIRE: 22 16:37:19 -2899.001676* 0.0239 FIRE: 23 16:37:19 -2899.001754* 0.0231 FIRE: 24 16:37:19 -2899.001852* 0.0219 FIRE: 25 16:37:19 -2899.001965* 0.0205 FIRE: 26 16:37:19 -2899.002090* 0.0189 FIRE: 27 16:37:19 -2899.002221* 0.0171 FIRE: 28 16:37:19 -2899.002367* 0.0148 FIRE: 29 16:37:19 -2899.002521* 0.0122 FIRE: 30 16:37:19 -2899.002676* 0.0091 FIRE: 31 16:37:19 -2899.002823* 0.0056 FIRE: 32 16:37:19 -2899.002953* 0.0049 FIRE: 33 16:37:19 -2899.003067* 0.0061 FIRE: 34 16:37:19 -2899.003176* 0.0071 FIRE: 35 16:37:19 -2899.003299* 0.0075 FIRE: 36 16:37:19 -2899.003451* 0.0080 FIRE: 37 16:37:19 -2899.003634* 0.0076 FIRE: 38 16:37:19 -2899.003820* 0.0055 FIRE: 39 16:37:19 -2899.003952* 0.0019 FIRE: 40 16:37:19 -2899.003989* 0.0034 FIRE: 41 16:37:19 -2899.003994* 0.0032 FIRE: 42 16:37:19 -2899.004002* 0.0030 FIRE: 43 16:37:19 -2899.004012* 0.0026 FIRE: 44 16:37:19 -2899.004024* 0.0021 FIRE: 45 16:37:19 -2899.004036* 0.0016 FIRE: 46 16:37:19 -2899.004046* 0.0011 FIRE: 47 16:37:19 -2899.004054* 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674784 Iterations: 253 Function evaluations: 505 Current VFE: 0.6747842814156684 Energy of Supercell: -2903.039989791114 Unrelaxed Cell Volume: 14348.956985341536 Current Relaxed Cell Volume: 14340.763842288683 Current Relaxation Volume: 8.193143052852975 Current Cell: [[2.42954006e+01 0.00000000e+00 0.00000000e+00] [2.08697070e-05 2.42954031e+01 0.00000000e+00] [6.45671213e-05 3.07038095e-05 2.42954032e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:27 -2899.005206* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674784 Iterations: 203 Function evaluations: 419 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:33 -2899.005206* 0.0007 FIRE: 1 16:37:33 -2899.005207* 0.0007 FIRE: 2 16:37:33 -2899.005209* 0.0006 FIRE: 3 16:37:33 -2899.005213* 0.0006 FIRE: 4 16:37:33 -2899.005217* 0.0005 FIRE: 5 16:37:33 -2899.005222* 0.0005 FIRE: 6 16:37:33 -2899.005228* 0.0005 FIRE: 7 16:37:33 -2899.005234* 0.0004 FIRE: 8 16:37:33 -2899.005240* 0.0004 FIRE: 9 16:37:33 -2899.005247* 0.0004 FIRE: 10 16:37:33 -2899.005253* 0.0003 FIRE: 11 16:37:33 -2899.005258* 0.0003 FIRE: 12 16:37:33 -2899.005262* 0.0003 FIRE: 13 16:37:33 -2899.005264* 0.0003 FIRE: 14 16:37:33 -2899.005264* 0.0004 FIRE: 15 16:37:33 -2899.005264* 0.0003 FIRE: 16 16:37:33 -2899.005264* 0.0003 FIRE: 17 16:37:33 -2899.005265* 0.0003 FIRE: 18 16:37:33 -2899.005265* 0.0002 FIRE: 19 16:37:33 -2899.005265* 0.0002 FIRE: 20 16:37:34 -2899.005266* 0.0002 Optimization terminated successfully. Current function value: 0.674724 Iterations: 253 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6747241004873104 Vacancy Formation Energy (unrelaxed): 0.7691683668449514 Unrelaxed Cell Volume: 14348.956985341536 Relaxed Cell Volume: 14340.763842288683 Relaxation Volume: 8.193143052852975 Relaxed Cell Vector: [24.295402909136968, 3.7734422862427645e-05, 24.29540468166328, 6.112330900929672e-06, 1.742181720517322e-05, 24.295398721593692] Unrelaxed Cell Vector: [24.300028216838832, 0.0, 24.300028216838832, 0.0, 0.0, 24.300028216838832] Relaxed Cell: [[2.42954029e+01 0.00000000e+00 0.00000000e+00] [3.77344229e-05 2.42954047e+01 0.00000000e+00] [6.11233090e-06 1.74218172e-05 2.42953987e+01]] Unrelaxed Cell: [[24.30002822 0. 0. ] [ 0. 24.30002822 0. ] [ 0. 0. 24.30002822]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7691683668394944, 0.7691683668426776, 0.7691683668449514] Formation Energy By Size: [0.6737289962100022, 0.6744091364103042, 0.6747241004873104] Relaxation Volume By Size: [8.212548876198525, 8.20158780874408, 8.193143052852975] [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: [0.76916837 0.76916837] Fitting Results: (array([ 7.69168367e-01, -4.17469572e-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: [0.673729 0.67440914] Fitting Results: (array([ 0.67512273, -0.08919871]), 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: [8.21254888 8.20158781] Fitting Results: (array([8.19008767, 1.43751704]), 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: [0.76916837 0.76916837] Fitting Results: (array([ 7.69168367e-01, -6.74646300e-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: [0.67440914 0.6747241 ] Fitting Results: (array([ 0.67515674, -0.09345088]), 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: [8.20158781 8.19314305] Fitting Results: (array([8.18154311, 2.50558691]), 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: [0.76916837 0.76916837 0.76916837] Fitting Results: (array([ 7.69168367e-01, -4.82887817e-10]), array([2.29326907e-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: [0.673729 0.67440914 0.6747241 ] Fitting Results: (array([ 0.67513769, -0.09028003]), array([6.27180276e-11]), 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: [8.21254888 8.20158781 8.19314305] Fitting Results: (array([8.18632968, 1.70912501]), array([3.95704931e-06]), 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: [0.76916837 0.76916837 0.76916837] Fitting Results: (array([ 7.69168367e-01, -1.78978428e-09, 4.53708543e-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: [0.673729 0.67440914 0.6747241 ] Fitting Results: (array([ 0.67518423, -0.11189277, 0.07503185]), 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: [8.21254888 8.20158781 8.19314305] Fitting Results: (array([ 8.17463956, 7.1378696 , -18.84669408]), 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: [0.76916837 0.76916837 0.76916837] Fitting Results: (array([ 7.69168367e-01, -1.17267484e-09, 8.77021421e-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: [0.673729 0.67440914 0.6747241 ] Fitting Results: (array([ 0.67517622, -0.10168735, 0.14503703]), 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: [8.21254888 8.20158781 8.19314305] Fitting Results: (array([ 8.17665009, 4.57444577, -36.43077627]), 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: [0.76916837 0.76916837 0.76916837] Fitting Results: (array([ 7.69168367e-01, -9.69965142e-10, 2.33846878e-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: [0.673729 0.67440914 0.6747241 ] Fitting Results: (array([ 0.67517107, -0.09833505, 0.38672323]), 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: [8.21254888 8.20158781 8.19314305] Fitting Results: (array([ 8.1779454 , 3.73240569, -97.13814392]), 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: [[0.769168366846017, 0.7691683668480749], [0.769168366846922], [0.7691683668497368], [0.7691683668492528], [0.7691683668489405]] Formation Energy Fits By Size: [[0.6751227261286535, 0.675156743450231], [0.6751376873213841], [0.6751842276438232], [0.6751762233928625], [0.6751710665330001]] Relaxation Volume Fits By Size: [[8.190087672398427, 8.18154311344212], [8.186329681251172], [8.174639562497282], [8.17665009098879], [8.177945404407875]] [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" 0.7691683668480749 "source-unit" "eV" "source-std-uncert-value" 6.0180928358022384e-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" 4.050004702806472 "source-unit" "angstrom" } "host-b" { "source-value" 4.050004702806472 "source-unit" "angstrom" } "host-c" { "source-value" 4.050004702806472 "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" 3.359999988183814 "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" 4.050004702806472 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050004702806472 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050004702806472 "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" 0.675156743450231 "source-unit" "eV" "source-std-uncert-value" 6.61598445845215e-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" 4.050004702806472 "source-unit" "angstrom" } "host-b" { "source-value" 4.050004702806472 "source-unit" "angstrom" } "host-c" { "source-value" 4.050004702806472 "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" 3.359999988183814 "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" 4.050004702806472 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050004702806472 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050004702806472 "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" 8.18154311344212 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006911714386066774 } "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" 4.050004702806472 "source-unit" "angstrom" } "host-b" { "source-value" 4.050004702806472 "source-unit" "angstrom" } "host-c" { "source-value" 4.050004702806472 "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" ] } } ]