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_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 [4.073718130588532] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.29487252 0. 0. ] [ 0. 16.29487252 0. ] [ 0. 0. 16.29487252]] Unrelaxed Cell Vector: [16.29487252235413, 0.0, 16.29487252235413, 0.0, 0.0, 16.29487252235413] Unrelaxed Cell Energy: -785.1621434723194 Energy of Unrelaxed Cell With Vacancy: -785.1621434723194 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:25 -781.129330* 0.3118 FIRE: 1 16:41:25 -781.141423* 0.2962 FIRE: 2 16:41:25 -781.163035* 0.2659 FIRE: 3 16:41:25 -781.189633* 0.2224 FIRE: 4 16:41:25 -781.215808* 0.1680 FIRE: 5 16:41:25 -781.236583* 0.1057 FIRE: 6 16:41:25 -781.248708* 0.0477 FIRE: 7 16:41:25 -781.251935* 0.0525 FIRE: 8 16:41:25 -781.252170* 0.0519 FIRE: 9 16:41:25 -781.252627* 0.0507 FIRE: 10 16:41:25 -781.253279* 0.0489 FIRE: 11 16:41:25 -781.254090* 0.0465 FIRE: 12 16:41:25 -781.255014* 0.0436 FIRE: 13 16:41:25 -781.256000* 0.0402 FIRE: 14 16:41:25 -781.256998* 0.0364 FIRE: 15 16:41:25 -781.258057* 0.0318 FIRE: 16 16:41:25 -781.259108* 0.0263 FIRE: 17 16:41:25 -781.260062* 0.0200 FIRE: 18 16:41:25 -781.260835* 0.0157 FIRE: 19 16:41:25 -781.261389* 0.0205 FIRE: 20 16:41:25 -781.261766* 0.0236 FIRE: 21 16:41:25 -781.262067* 0.0241 FIRE: 22 16:41:25 -781.262387* 0.0213 FIRE: 23 16:41:25 -781.262734* 0.0149 FIRE: 24 16:41:25 -781.262984* 0.0113 FIRE: 25 16:41:25 -781.262941* 0.0090 FIRE: 26 16:41:25 -781.262970* 0.0089 FIRE: 27 16:41:25 -781.263026* 0.0087 FIRE: 28 16:41:25 -781.263104* 0.0084 FIRE: 29 16:41:25 -781.263198* 0.0080 FIRE: 30 16:41:25 -781.263303* 0.0076 FIRE: 31 16:41:25 -781.263411* 0.0070 FIRE: 32 16:41:25 -781.263516* 0.0063 FIRE: 33 16:41:25 -781.263621* 0.0054 FIRE: 34 16:41:25 -781.263717* 0.0042 FIRE: 35 16:41:25 -781.263794* 0.0028 FIRE: 36 16:41:25 -781.263840* 0.0017 FIRE: 37 16:41:25 -781.263846* 0.0017 FIRE: 38 16:41:25 -781.263847* 0.0017 FIRE: 39 16:41:25 -781.263848* 0.0016 FIRE: 40 16:41:25 -781.263850* 0.0015 FIRE: 41 16:41:25 -781.263853* 0.0014 FIRE: 42 16:41:25 -781.263855* 0.0013 FIRE: 43 16:41:25 -781.263858* 0.0012 FIRE: 44 16:41:25 -781.263861* 0.0010 FIRE: 45 16:41:25 -781.263863* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830201 Iterations: 348 Function evaluations: 649 Current VFE: 0.8302014225984067 Energy of Supercell: -785.1621434723194 Unrelaxed Cell Volume: 4326.661326889222 Current Relaxed Cell Volume: 4321.166739460328 Current Relaxation Volume: 5.494587428894192 Current Cell: [[1.62879714e+01 0.00000000e+00 0.00000000e+00] [6.14535557e-05 1.62879717e+01 0.00000000e+00] [3.88095371e-05 4.80240744e-05 1.62879722e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:29 -781.264902* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830201 Iterations: 257 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:31 -781.264902* 0.0007 FIRE: 1 16:41:31 -781.264903* 0.0007 FIRE: 2 16:41:31 -781.264904* 0.0006 FIRE: 3 16:41:31 -781.264904* 0.0006 FIRE: 4 16:41:31 -781.264905* 0.0005 FIRE: 5 16:41:31 -781.264906* 0.0003 FIRE: 6 16:41:31 -781.264907* 0.0002 FIRE: 7 16:41:31 -781.264907* 0.0002 FIRE: 8 16:41:31 -781.264908* 0.0002 FIRE: 9 16:41:31 -781.264908* 0.0002 FIRE: 10 16:41:31 -781.264908* 0.0002 FIRE: 11 16:41:31 -781.264908* 0.0002 FIRE: 12 16:41:31 -781.264908* 0.0002 FIRE: 13 16:41:31 -781.264908* 0.0002 FIRE: 14 16:41:31 -781.264908* 0.0001 FIRE: 15 16:41:31 -781.264908* 0.0001 FIRE: 16 16:41:31 -781.264908* 0.0001 FIRE: 17 16:41:31 -781.264908* 0.0001 FIRE: 18 16:41:31 -781.264908* 0.0001 FIRE: 19 16:41:31 -781.264908* 0.0000 FIRE: 20 16:41:31 -781.264908* 0.0000 Optimization terminated successfully. Current function value: 0.830196 Iterations: 315 Function evaluations: 637 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.830196075746926 Vacancy Formation Energy (unrelaxed): 0.9657740806743504 Unrelaxed Cell Volume: 4326.661326889222 Relaxed Cell Volume: 4321.166739460328 Relaxation Volume: 5.494587428894192 Relaxed Cell Vector: [16.28797164183348, -7.496939159741474e-07, 16.28797263041472, 8.924995092923676e-07, -1.4216007891816517e-08, 16.287972821239165] Unrelaxed Cell Vector: [16.29487252235413, 0.0, 16.29487252235413, 0.0, 0.0, 16.29487252235413] Relaxed Cell: [[ 1.62879716e+01 0.00000000e+00 0.00000000e+00] [-7.49693916e-07 1.62879726e+01 0.00000000e+00] [ 8.92499509e-07 -1.42160079e-08 1.62879728e+01]] Unrelaxed Cell: [[16.29487252 0. 0. ] [ 0. 16.29487252 0. ] [ 0. 0. 16.29487252]] Supercell Size: 5 Unrelaxed Cell: [[20.36859065 0. 0. ] [ 0. 20.36859065 0. ] [ 0. 0. 20.36859065]] Unrelaxed Cell Vector: [20.36859065294266, 0.0, 20.36859065294266, 0.0, 0.0, 20.36859065294266] Unrelaxed Cell Energy: -1533.5198114693276 Energy of Unrelaxed Cell With Vacancy: -1533.5198114693276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:35 -1529.486998* 0.3118 FIRE: 1 16:41:35 -1529.499091* 0.2962 FIRE: 2 16:41:35 -1529.520703* 0.2659 FIRE: 3 16:41:35 -1529.547301* 0.2224 FIRE: 4 16:41:35 -1529.573477* 0.1680 FIRE: 5 16:41:35 -1529.594252* 0.1057 FIRE: 6 16:41:35 -1529.606381* 0.0477 FIRE: 7 16:41:35 -1529.609614* 0.0526 FIRE: 8 16:41:35 -1529.609849* 0.0519 FIRE: 9 16:41:35 -1529.610306* 0.0507 FIRE: 10 16:41:35 -1529.610959* 0.0489 FIRE: 11 16:41:35 -1529.611770* 0.0465 FIRE: 12 16:41:35 -1529.612693* 0.0436 FIRE: 13 16:41:35 -1529.613679* 0.0402 FIRE: 14 16:41:35 -1529.614677* 0.0363 FIRE: 15 16:41:35 -1529.615733* 0.0317 FIRE: 16 16:41:35 -1529.616780* 0.0262 FIRE: 17 16:41:35 -1529.617727* 0.0199 FIRE: 18 16:41:35 -1529.618492* 0.0157 FIRE: 19 16:41:35 -1529.619035* 0.0205 FIRE: 20 16:41:35 -1529.619402* 0.0236 FIRE: 21 16:41:35 -1529.619702* 0.0240 FIRE: 22 16:41:35 -1529.620038* 0.0212 FIRE: 23 16:41:35 -1529.620429* 0.0149 FIRE: 24 16:41:35 -1529.620759* 0.0116 FIRE: 25 16:41:35 -1529.620825* 0.0091 FIRE: 26 16:41:35 -1529.620854* 0.0090 FIRE: 27 16:41:35 -1529.620910* 0.0088 FIRE: 28 16:41:35 -1529.620989* 0.0084 FIRE: 29 16:41:35 -1529.621084* 0.0080 FIRE: 30 16:41:35 -1529.621190* 0.0074 FIRE: 31 16:41:35 -1529.621299* 0.0067 FIRE: 32 16:41:35 -1529.621404* 0.0059 FIRE: 33 16:41:35 -1529.621510* 0.0049 FIRE: 34 16:41:35 -1529.621608* 0.0036 FIRE: 35 16:41:35 -1529.621688* 0.0022 FIRE: 36 16:41:35 -1529.621743* 0.0018 FIRE: 37 16:41:35 -1529.621767* 0.0016 FIRE: 38 16:41:35 -1529.621768* 0.0016 FIRE: 39 16:41:35 -1529.621770* 0.0015 FIRE: 40 16:41:35 -1529.621774* 0.0015 FIRE: 41 16:41:35 -1529.621779* 0.0014 FIRE: 42 16:41:35 -1529.621784* 0.0013 FIRE: 43 16:41:35 -1529.621790* 0.0013 FIRE: 44 16:41:36 -1529.621796* 0.0012 FIRE: 45 16:41:36 -1529.621802* 0.0011 FIRE: 46 16:41:36 -1529.621809* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830433 Iterations: 263 Function evaluations: 529 Current VFE: 0.8304331741135229 Energy of Supercell: -1533.5198114693276 Unrelaxed Cell Volume: 8450.510404080504 Current Relaxed Cell Volume: 8445.022637131478 Current Relaxation Volume: 5.487766949025172 Current Cell: [[2.03641799e+01 0.00000000e+00 0.00000000e+00] [1.84952745e-05 2.03641819e+01 0.00000000e+00] [1.97333580e-05 1.16228806e-04 2.03641799e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -1529.622339* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830433 Iterations: 167 Function evaluations: 374 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1529.622339* 0.0009 FIRE: 1 16:41:45 -1529.622340* 0.0009 FIRE: 2 16:41:45 -1529.622342* 0.0009 FIRE: 3 16:41:45 -1529.622345* 0.0008 FIRE: 4 16:41:45 -1529.622349* 0.0007 FIRE: 5 16:41:45 -1529.622353* 0.0006 FIRE: 6 16:41:45 -1529.622357* 0.0006 FIRE: 7 16:41:45 -1529.622362* 0.0005 FIRE: 8 16:41:45 -1529.622367* 0.0004 FIRE: 9 16:41:45 -1529.622372* 0.0004 FIRE: 10 16:41:45 -1529.622377* 0.0004 FIRE: 11 16:41:45 -1529.622382* 0.0003 FIRE: 12 16:41:45 -1529.622386* 0.0003 FIRE: 13 16:41:45 -1529.622389* 0.0002 FIRE: 14 16:41:45 -1529.622390* 0.0002 FIRE: 15 16:41:45 -1529.622390* 0.0002 FIRE: 16 16:41:45 -1529.622390* 0.0002 FIRE: 17 16:41:45 -1529.622390* 0.0002 FIRE: 18 16:41:45 -1529.622390* 0.0002 FIRE: 19 16:41:45 -1529.622390* 0.0002 FIRE: 20 16:41:45 -1529.622390* 0.0001 Optimization terminated successfully. Current function value: 0.830382 Iterations: 227 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8303815076010324 Vacancy Formation Energy (unrelaxed): 0.9657740806687798 Unrelaxed Cell Volume: 8450.510404080504 Relaxed Cell Volume: 8445.022637131478 Relaxation Volume: 5.487766949025172 Relaxed Cell Vector: [20.364178019609547, 2.8206211766641678e-05, 20.364178604143657, 2.2931331666674774e-05, 2.2117417954410416e-06, 20.364179788966418] Unrelaxed Cell Vector: [20.36859065294266, 0.0, 20.36859065294266, 0.0, 0.0, 20.36859065294266] Relaxed Cell: [[2.03641780e+01 0.00000000e+00 0.00000000e+00] [2.82062118e-05 2.03641786e+01 0.00000000e+00] [2.29313317e-05 2.21174180e-06 2.03641798e+01]] Unrelaxed Cell: [[20.36859065 0. 0. ] [ 0. 20.36859065 0. ] [ 0. 0. 20.36859065]] Supercell Size: 6 Unrelaxed Cell: [[24.44230878 0. 0. ] [ 0. 24.44230878 0. ] [ 0. 0. 24.44230878]] Unrelaxed Cell Vector: [24.442308783531196, 0.0, 24.442308783531196, 0.0, 0.0, 24.442308783531196] Unrelaxed Cell Energy: -2649.922234219065 Energy of Unrelaxed Cell With Vacancy: -2649.922234219065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:51 -2645.889421* 0.3118 FIRE: 1 16:41:51 -2645.901514* 0.2962 FIRE: 2 16:41:51 -2645.923126* 0.2659 FIRE: 3 16:41:51 -2645.949724* 0.2224 FIRE: 4 16:41:51 -2645.975900* 0.1680 FIRE: 5 16:41:51 -2645.996675* 0.1057 FIRE: 6 16:41:51 -2646.008804* 0.0477 FIRE: 7 16:41:51 -2646.012036* 0.0526 FIRE: 8 16:41:51 -2646.012272* 0.0519 FIRE: 9 16:41:51 -2646.012729* 0.0507 FIRE: 10 16:41:51 -2646.013382* 0.0489 FIRE: 11 16:41:51 -2646.014193* 0.0465 FIRE: 12 16:41:51 -2646.015116* 0.0436 FIRE: 13 16:41:51 -2646.016102* 0.0402 FIRE: 14 16:41:51 -2646.017100* 0.0363 FIRE: 15 16:41:51 -2646.018157* 0.0317 FIRE: 16 16:41:51 -2646.019204* 0.0262 FIRE: 17 16:41:51 -2646.020152* 0.0199 FIRE: 18 16:41:51 -2646.020917* 0.0157 FIRE: 19 16:41:51 -2646.021461* 0.0205 FIRE: 20 16:41:51 -2646.021828* 0.0236 FIRE: 21 16:41:51 -2646.022125* 0.0240 FIRE: 22 16:41:51 -2646.022455* 0.0212 FIRE: 23 16:41:51 -2646.022836* 0.0149 FIRE: 24 16:41:51 -2646.023153* 0.0116 FIRE: 25 16:41:51 -2646.023213* 0.0092 FIRE: 26 16:41:51 -2646.023244* 0.0090 FIRE: 27 16:41:51 -2646.023303* 0.0088 FIRE: 28 16:41:51 -2646.023387* 0.0085 FIRE: 29 16:41:51 -2646.023488* 0.0080 FIRE: 30 16:41:51 -2646.023601* 0.0075 FIRE: 31 16:41:51 -2646.023719* 0.0068 FIRE: 32 16:41:51 -2646.023834* 0.0060 FIRE: 33 16:41:51 -2646.023951* 0.0050 FIRE: 34 16:41:51 -2646.024061* 0.0037 FIRE: 35 16:41:51 -2646.024153* 0.0023 FIRE: 36 16:41:51 -2646.024218* 0.0017 FIRE: 37 16:41:51 -2646.024248* 0.0015 FIRE: 38 16:41:51 -2646.024243* 0.0032 FIRE: 39 16:41:51 -2646.024246* 0.0032 FIRE: 40 16:41:51 -2646.024250* 0.0031 FIRE: 41 16:41:51 -2646.024256* 0.0030 FIRE: 42 16:41:51 -2646.024264* 0.0028 FIRE: 43 16:41:51 -2646.024273* 0.0026 FIRE: 44 16:41:51 -2646.024283* 0.0024 FIRE: 45 16:41:51 -2646.024293* 0.0022 FIRE: 46 16:41:51 -2646.024304* 0.0019 FIRE: 47 16:41:51 -2646.024316* 0.0015 FIRE: 48 16:41:51 -2646.024328* 0.0011 FIRE: 49 16:41:51 -2646.024339* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830550 Iterations: 259 Function evaluations: 508 Current VFE: 0.830549964889542 Energy of Supercell: -2649.922234219065 Unrelaxed Cell Volume: 14602.481978251122 Current Relaxed Cell Volume: 14596.996689476977 Current Relaxation Volume: 5.485288774145374 Current Cell: [[2.44392476e+01 0.00000000e+00 0.00000000e+00] [3.50183536e-05 2.44392488e+01 0.00000000e+00] [1.64251146e-05 3.76115462e-05 2.44392472e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2646.024645* 0.0011 FIRE: 1 16:41:59 -2646.024646* 0.0010 FIRE: 2 16:41:59 -2646.024647* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830547 Iterations: 184 Function evaluations: 397 Current VFE: 0.8305471643893725 Energy of Supercell: -2649.922234219065 Unrelaxed Cell Volume: 14602.481978251122 Current Relaxed Cell Volume: 14596.997538452271 Current Relaxation Volume: 5.484439798850872 Current Cell: [[2.44392487e+01 0.00000000e+00 0.00000000e+00] [1.10661008e-06 2.44392483e+01 0.00000000e+00] [2.59702565e-05 3.11035969e-06 2.44392481e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:05 -2646.024647* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.830547 Iterations: 154 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:11 -2646.024647* 0.0010 FIRE: 1 16:42:11 -2646.024648* 0.0009 FIRE: 2 16:42:11 -2646.024650* 0.0009 FIRE: 3 16:42:11 -2646.024653* 0.0008 FIRE: 4 16:42:11 -2646.024656* 0.0007 FIRE: 5 16:42:11 -2646.024659* 0.0005 FIRE: 6 16:42:11 -2646.024664* 0.0005 FIRE: 7 16:42:11 -2646.024668* 0.0004 FIRE: 8 16:42:11 -2646.024673* 0.0004 FIRE: 9 16:42:11 -2646.024680* 0.0004 FIRE: 10 16:42:11 -2646.024686* 0.0003 FIRE: 11 16:42:11 -2646.024694* 0.0003 FIRE: 12 16:42:11 -2646.024701* 0.0003 FIRE: 13 16:42:11 -2646.024708* 0.0002 FIRE: 14 16:42:11 -2646.024715* 0.0002 FIRE: 15 16:42:11 -2646.024719* 0.0001 FIRE: 16 16:42:11 -2646.024719* 0.0001 FIRE: 17 16:42:11 -2646.024719* 0.0001 FIRE: 18 16:42:11 -2646.024719* 0.0001 FIRE: 19 16:42:11 -2646.024719* 0.0001 FIRE: 20 16:42:11 -2646.024719* 0.0001 Optimization terminated successfully. Current function value: 0.830476 Iterations: 208 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.8304755618501076 Vacancy Formation Energy (unrelaxed): 0.9657740806783295 Unrelaxed Cell Volume: 14602.481978251122 Relaxed Cell Volume: 14596.997538452271 Relaxation Volume: 5.484439798850872 Relaxed Cell Vector: [24.439247719468653, 1.4355003082228282e-06, 24.439247730620806, 1.0753514410963193e-06, 3.570956522468226e-06, 24.439245204357924] Unrelaxed Cell Vector: [24.442308783531196, 0.0, 24.442308783531196, 0.0, 0.0, 24.442308783531196] Relaxed Cell: [[2.44392477e+01 0.00000000e+00 0.00000000e+00] [1.43550031e-06 2.44392477e+01 0.00000000e+00] [1.07535144e-06 3.57095652e-06 2.44392452e+01]] Unrelaxed Cell: [[24.44230878 0. 0. ] [ 0. 24.44230878 0. ] [ 0. 0. 24.44230878]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9657740806743504, 0.9657740806687798, 0.9657740806783295] Formation Energy By Size: [0.830196075746926, 0.8303815076010324, 0.8304755618501076] Relaxation Volume By Size: [5.494587428894192, 5.487766949025172, 5.484439798850872] [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: [0.96577408 0.96577408] Fitting Results: (array([9.65774081e-01, 7.30561445e-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: [0.83019608 0.83038151] Fitting Results: (array([ 0.83057606, -0.02431893]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.49458743 5.48776695] Fitting Results: (array([5.48061104, 0.89448916]), 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: [0.96577408 0.96577408] Fitting Results: (array([ 9.65774081e-01, -2.83344924e-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: [0.83038151 0.83047556] Fitting Results: (array([ 0.83060476, -0.02790621]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.48776695 5.4844398 ] Fitting Results: (array([5.47986954, 0.98717643]), 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: [0.96577408 0.96577408 0.96577408] Fitting Results: (array([ 9.65774081e-01, -1.75768234e-10]), array([4.40594924e-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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83058868, -0.02523117]), array([4.4637643e-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: [5.49458743 5.48776695 5.4844398 ] Fitting Results: (array([5.48028492, 0.91805934]), array([2.97997241e-08]), 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: [0.96577408 0.96577408 0.96577408] Fitting Results: (array([ 9.65774081e-01, -1.82905632e-08, 6.28882044e-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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83062794, -0.04346443, 0.06329947]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.49458743 5.48776695 5.4844398 ] Fitting Results: (array([ 5.47927045, 1.38916661, -1.63551892]), 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: [0.96577408 0.96577408 0.96577408] Fitting Results: (array([ 9.65774081e-01, -9.73685502e-09, 1.21563288e-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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83062119, -0.03485478, 0.12235827]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.49458743 5.48776695 5.4844398 ] Fitting Results: (array([ 5.47944492, 1.1667123 , -3.16146818]), 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: [0.96577408 0.96577408 0.96577408] Fitting Results: (array([ 9.65774081e-01, -6.92711088e-09, 3.24133422e-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: [0.83019608 0.83038151 0.83047556] Fitting Results: (array([ 0.83061684, -0.03202666, 0.32625314]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.49458743 5.48776695 5.4844398 ] Fitting Results: (array([ 5.47955733, 1.09363994, -8.42966258]), 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: [[0.9657740806629347, 0.9657740806914474], [0.965774080675475], [0.9657740807144835], [0.9657740807077748], [0.9657740807034519]] Formation Energy Fits By Size: [[0.8305760590545204, 0.8306047572471891], [0.8305886808357665], [0.8306279438664314], [0.8306211912026241], [0.8306168406967336]] Relaxation Volume Fits By Size: [[5.480611035719967, 5.479869537622439], [5.480284916689076], [5.479270446444302], [5.47944492040593], [5.479557327897159]] [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" 0.9657740806914474 "source-unit" "eV" "source-std-uncert-value" 7.160253926486265e-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" 4.073718130588532 "source-unit" "angstrom" } "host-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "host-c" { "source-value" 4.073718130588532 "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" 3.0670396229389416 "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" 4.073718130588532 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.073718130588532 "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" 0.8306047572471891 "source-unit" "eV" "source-std-uncert-value" 7.526315792645158e-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" 4.073718130588532 "source-unit" "angstrom" } "host-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "host-c" { "source-value" 4.073718130588532 "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" 3.0670396229389416 "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" 4.073718130588532 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.073718130588532 "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" 5.479869537622439 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002717550647511429 } "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" 4.073718130588532 "source-unit" "angstrom" } "host-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "host-c" { "source-value" 4.073718130588532 "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" ] } } ]