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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 [4.03330184519291] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.13320738 0. 0. ] [ 0. 16.13320738 0. ] [ 0. 0. 16.13320738]] Unrelaxed Cell Vector: [16.13320738077164, 0.0, 16.13320738077164, 0.0, 0.0, 16.13320738077164] Unrelaxed Cell Energy: -862.6446037396722 Energy of Unrelaxed Cell With Vacancy: -862.6446037396722 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:48 -858.588979* 0.0601 FIRE: 1 16:36:48 -858.589971* 0.0561 FIRE: 2 16:36:48 -858.591698* 0.0484 FIRE: 3 16:36:48 -858.593712* 0.0374 FIRE: 4 16:36:48 -858.595508* 0.0240 FIRE: 5 16:36:48 -858.596661* 0.0100 FIRE: 6 16:36:48 -858.596987* 0.0081 FIRE: 7 16:36:48 -858.597000* 0.0080 FIRE: 8 16:36:48 -858.597024* 0.0077 FIRE: 9 16:36:48 -858.597059* 0.0075 FIRE: 10 16:36:48 -858.597102* 0.0071 FIRE: 11 16:36:48 -858.597150* 0.0066 FIRE: 12 16:36:48 -858.597201* 0.0060 FIRE: 13 16:36:48 -858.597252* 0.0054 FIRE: 14 16:36:48 -858.597306* 0.0047 FIRE: 15 16:36:48 -858.597359* 0.0038 FIRE: 16 16:36:48 -858.597406* 0.0030 FIRE: 17 16:36:48 -858.597447* 0.0037 FIRE: 18 16:36:48 -858.597479* 0.0043 FIRE: 19 16:36:48 -858.597507* 0.0044 FIRE: 20 16:36:48 -858.597537* 0.0041 FIRE: 21 16:36:48 -858.597571* 0.0037 FIRE: 22 16:36:48 -858.597604* 0.0028 FIRE: 23 16:36:48 -858.597624* 0.0017 FIRE: 24 16:36:48 -858.597621* 0.0024 FIRE: 25 16:36:48 -858.597623* 0.0023 FIRE: 26 16:36:48 -858.597625* 0.0021 FIRE: 27 16:36:48 -858.597629* 0.0019 FIRE: 28 16:36:48 -858.597633* 0.0017 FIRE: 29 16:36:48 -858.597637* 0.0013 FIRE: 30 16:36:48 -858.597640* 0.0010 FIRE: 31 16:36:48 -858.597643* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676458 Iterations: 248 Function evaluations: 489 Current VFE: 0.6764578278787212 Energy of Supercell: -862.6446037396722 Unrelaxed Cell Volume: 4199.1573539938845 Current Relaxed Cell Volume: 4195.4832687755525 Current Relaxation Volume: 3.6740852183320385 Current Cell: [[1.61285005e+01 0.00000000e+00 0.00000000e+00] [9.40560592e-05 1.61285018e+01 0.00000000e+00] [8.54121422e-06 3.02252504e-05 1.61284998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:53 -858.598440* 0.0022 FIRE: 1 16:36:53 -858.598441* 0.0021 FIRE: 2 16:36:53 -858.598443* 0.0019 FIRE: 3 16:36:53 -858.598445* 0.0015 FIRE: 4 16:36:53 -858.598448* 0.0012 FIRE: 5 16:36:53 -858.598450* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676448 Iterations: 306 Function evaluations: 570 Current VFE: 0.6764482591187289 Energy of Supercell: -862.6446037396722 Unrelaxed Cell Volume: 4199.1573539938845 Current Relaxed Cell Volume: 4195.4696596314025 Current Relaxation Volume: 3.687694362482034 Current Cell: [[1.61284829e+01 0.00000000e+00 0.00000000e+00] [1.09360827e-06 1.61284831e+01 0.00000000e+00] [1.54831129e-05 1.25510710e-06 1.61284839e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:58 -858.598450* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676448 Iterations: 119 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -858.598450* 0.0008 FIRE: 1 16:36:59 -858.598450* 0.0007 FIRE: 2 16:36:59 -858.598451* 0.0007 FIRE: 3 16:36:59 -858.598451* 0.0006 FIRE: 4 16:36:59 -858.598452* 0.0005 FIRE: 5 16:36:59 -858.598452* 0.0003 FIRE: 6 16:36:59 -858.598453* 0.0002 FIRE: 7 16:36:59 -858.598453* 0.0001 FIRE: 8 16:36:59 -858.598453* 0.0001 FIRE: 9 16:36:59 -858.598453* 0.0003 FIRE: 10 16:36:59 -858.598453* 0.0002 FIRE: 11 16:36:59 -858.598453* 0.0002 FIRE: 12 16:36:59 -858.598453* 0.0002 FIRE: 13 16:36:59 -858.598453* 0.0002 FIRE: 14 16:36:59 -858.598453* 0.0002 FIRE: 15 16:36:59 -858.598453* 0.0002 FIRE: 16 16:36:59 -858.598453* 0.0002 FIRE: 17 16:36:59 -858.598453* 0.0001 FIRE: 18 16:36:59 -858.598453* 0.0001 FIRE: 19 16:36:59 -858.598453* 0.0001 FIRE: 20 16:36:59 -858.598453* 0.0000 Optimization terminated successfully. Current function value: 0.676445 Iterations: 185 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.676445059642333 Vacancy Formation Energy (unrelaxed): 0.6859197010677462 Unrelaxed Cell Volume: 4199.1573539938845 Relaxed Cell Volume: 4195.4696596314025 Relaxation Volume: 3.687694362482034 Relaxed Cell Vector: [16.12847340494683, 1.1205311788656337e-06, 16.128472190878444, 1.5164834887658234e-05, 1.2944071459854617e-06, 16.128472355655177] Unrelaxed Cell Vector: [16.13320738077164, 0.0, 16.13320738077164, 0.0, 0.0, 16.13320738077164] Relaxed Cell: [[1.61284734e+01 0.00000000e+00 0.00000000e+00] [1.12053118e-06 1.61284722e+01 0.00000000e+00] [1.51648349e-05 1.29440715e-06 1.61284724e+01]] Unrelaxed Cell: [[16.13320738 0. 0. ] [ 0. 16.13320738 0. ] [ 0. 0. 16.13320738]] Supercell Size: 5 Unrelaxed Cell: [[20.16650923 0. 0. ] [ 0. 20.16650923 0. ] [ 0. 0. 20.16650923]] Unrelaxed Cell Vector: [20.16650922596455, 0.0, 20.16650922596455, 0.0, 0.0, 20.16650922596455] Unrelaxed Cell Energy: -1684.852741678628 Energy of Unrelaxed Cell With Vacancy: -1684.852741678628 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:02 -1680.797116* 0.0601 FIRE: 1 16:37:02 -1680.798109* 0.0561 FIRE: 2 16:37:02 -1680.799836* 0.0484 FIRE: 3 16:37:02 -1680.801852* 0.0374 FIRE: 4 16:37:02 -1680.803650* 0.0240 FIRE: 5 16:37:02 -1680.804810* 0.0101 FIRE: 6 16:37:02 -1680.805147* 0.0083 FIRE: 7 16:37:02 -1680.805160* 0.0082 FIRE: 8 16:37:02 -1680.805185* 0.0080 FIRE: 9 16:37:02 -1680.805221* 0.0077 FIRE: 10 16:37:02 -1680.805266* 0.0073 FIRE: 11 16:37:02 -1680.805317* 0.0068 FIRE: 12 16:37:02 -1680.805371* 0.0063 FIRE: 13 16:37:02 -1680.805425* 0.0057 FIRE: 14 16:37:02 -1680.805484* 0.0049 FIRE: 15 16:37:02 -1680.805542* 0.0041 FIRE: 16 16:37:02 -1680.805598* 0.0031 FIRE: 17 16:37:02 -1680.805650* 0.0039 FIRE: 18 16:37:02 -1680.805696* 0.0045 FIRE: 19 16:37:02 -1680.805743* 0.0047 FIRE: 20 16:37:02 -1680.805793* 0.0044 FIRE: 21 16:37:02 -1680.805850* 0.0039 FIRE: 22 16:37:02 -1680.805907* 0.0029 FIRE: 23 16:37:02 -1680.805951* 0.0016 FIRE: 24 16:37:02 -1680.805969* 0.0026 FIRE: 25 16:37:02 -1680.805970* 0.0025 FIRE: 26 16:37:02 -1680.805973* 0.0023 FIRE: 27 16:37:02 -1680.805978* 0.0021 FIRE: 28 16:37:02 -1680.805982* 0.0019 FIRE: 29 16:37:02 -1680.805987* 0.0015 FIRE: 30 16:37:02 -1680.805992* 0.0012 FIRE: 31 16:37:02 -1680.805996* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676631 Iterations: 343 Function evaluations: 622 Current VFE: 0.6766307157747633 Energy of Supercell: -1684.852741678628 Unrelaxed Cell Volume: 8201.479207019296 Current Relaxed Cell Volume: 8197.802025532756 Current Relaxation Volume: 3.677181486540576 Current Cell: [[2.01634946e+01 0.00000000e+00 0.00000000e+00] [5.52292561e-05 2.01634950e+01 0.00000000e+00] [8.07929985e-05 2.87858947e-05 2.01634950e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:10 -1680.806405* 0.0016 FIRE: 1 16:37:10 -1680.806406* 0.0015 FIRE: 2 16:37:10 -1680.806408* 0.0014 FIRE: 3 16:37:10 -1680.806410* 0.0012 FIRE: 4 16:37:10 -1680.806412* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676624 Iterations: 229 Function evaluations: 460 Current VFE: 0.6766237532708601 Energy of Supercell: -1684.852741678628 Unrelaxed Cell Volume: 8201.479207019296 Current Relaxed Cell Volume: 8197.796339504348 Current Relaxation Volume: 3.682867514948157 Current Cell: [[ 2.01634912e+01 0.00000000e+00 0.00000000e+00] [-4.27281937e-07 2.01634893e+01 0.00000000e+00] [-2.22161771e-06 1.92221970e-06 2.01634901e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:17 -1680.806412* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676624 Iterations: 124 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:22 -1680.806412* 0.0009 FIRE: 1 16:37:22 -1680.806413* 0.0009 FIRE: 2 16:37:22 -1680.806414* 0.0008 FIRE: 3 16:37:22 -1680.806415* 0.0007 FIRE: 4 16:37:22 -1680.806416* 0.0006 FIRE: 5 16:37:22 -1680.806417* 0.0005 FIRE: 6 16:37:22 -1680.806419* 0.0003 FIRE: 7 16:37:22 -1680.806420* 0.0002 FIRE: 8 16:37:22 -1680.806421* 0.0002 FIRE: 9 16:37:22 -1680.806422* 0.0002 FIRE: 10 16:37:22 -1680.806422* 0.0003 FIRE: 11 16:37:22 -1680.806422* 0.0003 FIRE: 12 16:37:22 -1680.806423* 0.0003 FIRE: 13 16:37:22 -1680.806423* 0.0003 FIRE: 14 16:37:22 -1680.806423* 0.0002 FIRE: 15 16:37:22 -1680.806423* 0.0002 FIRE: 16 16:37:22 -1680.806423* 0.0002 FIRE: 17 16:37:22 -1680.806423* 0.0002 FIRE: 18 16:37:22 -1680.806423* 0.0002 FIRE: 19 16:37:22 -1680.806423* 0.0001 FIRE: 20 16:37:22 -1680.806423* 0.0001 Optimization terminated successfully. Current function value: 0.676613 Iterations: 207 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.676612810579627 Vacancy Formation Energy (unrelaxed): 0.6859197010548996 Unrelaxed Cell Volume: 8201.479207019296 Relaxed Cell Volume: 8197.796339504348 Relaxation Volume: 3.682867514948157 Relaxed Cell Vector: [20.16348084206547, -4.405560433057783e-07, 20.163481109613805, -2.198442466473562e-06, 1.932608434332691e-06, 20.163481759996557] Unrelaxed Cell Vector: [20.16650922596455, 0.0, 20.16650922596455, 0.0, 0.0, 20.16650922596455] Relaxed Cell: [[ 2.01634808e+01 0.00000000e+00 0.00000000e+00] [-4.40556043e-07 2.01634811e+01 0.00000000e+00] [-2.19844247e-06 1.93260843e-06 2.01634818e+01]] Unrelaxed Cell: [[20.16650923 0. 0. ] [ 0. 20.16650923 0. ] [ 0. 0. 20.16650923]] Supercell Size: 6 Unrelaxed Cell: [[24.19981107 0. 0. ] [ 0. 24.19981107 0. ] [ 0. 0. 24.19981107]] Unrelaxed Cell Vector: [24.199811071157463, 0.0, 24.199811071157463, 0.0, 0.0, 24.199811071157463] Unrelaxed Cell Energy: -2911.4255376190067 Energy of Unrelaxed Cell With Vacancy: -2911.4255376190067 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:28 -2907.369912* 0.0601 FIRE: 1 16:37:28 -2907.370905* 0.0561 FIRE: 2 16:37:28 -2907.372632* 0.0484 FIRE: 3 16:37:28 -2907.374648* 0.0374 FIRE: 4 16:37:28 -2907.376446* 0.0240 FIRE: 5 16:37:28 -2907.377606* 0.0101 FIRE: 6 16:37:28 -2907.377944* 0.0083 FIRE: 7 16:37:28 -2907.377957* 0.0082 FIRE: 8 16:37:28 -2907.377983* 0.0080 FIRE: 9 16:37:28 -2907.378019* 0.0077 FIRE: 10 16:37:28 -2907.378064* 0.0073 FIRE: 11 16:37:28 -2907.378115* 0.0068 FIRE: 12 16:37:28 -2907.378169* 0.0063 FIRE: 13 16:37:28 -2907.378225* 0.0057 FIRE: 14 16:37:28 -2907.378284* 0.0050 FIRE: 15 16:37:28 -2907.378344* 0.0041 FIRE: 16 16:37:28 -2907.378401* 0.0032 FIRE: 17 16:37:28 -2907.378455* 0.0039 FIRE: 18 16:37:28 -2907.378505* 0.0045 FIRE: 19 16:37:28 -2907.378555* 0.0047 FIRE: 20 16:37:28 -2907.378611* 0.0044 FIRE: 21 16:37:28 -2907.378675* 0.0039 FIRE: 22 16:37:28 -2907.378742* 0.0030 FIRE: 23 16:37:28 -2907.378800* 0.0016 FIRE: 24 16:37:28 -2907.378834* 0.0026 FIRE: 25 16:37:28 -2907.378847* 0.0029 FIRE: 26 16:37:28 -2907.378850* 0.0028 FIRE: 27 16:37:28 -2907.378856* 0.0025 FIRE: 28 16:37:28 -2907.378863* 0.0022 FIRE: 29 16:37:28 -2907.378870* 0.0017 FIRE: 30 16:37:28 -2907.378877* 0.0012 FIRE: 31 16:37:28 -2907.378883* 0.0007 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676711 Iterations: 225 Function evaluations: 461 Current VFE: 0.6767110668770329 Energy of Supercell: -2911.4255376190067 Unrelaxed Cell Volume: 14172.156069729357 Current Relaxed Cell Volume: 14168.469636128148 Current Relaxation Volume: 3.686433601209501 Current Cell: [[ 2.41977145e+01 0.00000000e+00 0.00000000e+00] [ 1.89185018e-05 2.41977127e+01 0.00000000e+00] [-1.87784231e-05 1.05975504e-04 2.41977107e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:37 -2907.379121* 0.0010 FIRE: 1 16:37:37 -2907.379122* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676710 Iterations: 161 Function evaluations: 367 Current VFE: 0.67671018049532 Energy of Supercell: -2911.4255376190067 Unrelaxed Cell Volume: 14172.156069729357 Current Relaxed Cell Volume: 14168.469065397741 Current Relaxation Volume: 3.6870043316157535 Current Cell: [[ 2.41977121e+01 0.00000000e+00 0.00000000e+00] [ 2.23959192e-05 2.41977133e+01 0.00000000e+00] [-2.39843427e-05 -3.39654639e-07 2.41977116e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:43 -2907.379122* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676710 Iterations: 204 Function evaluations: 419 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:47 -2907.379122* 0.0010 FIRE: 1 16:37:47 -2907.379123* 0.0009 FIRE: 2 16:37:47 -2907.379124* 0.0008 FIRE: 3 16:37:47 -2907.379126* 0.0007 FIRE: 4 16:37:47 -2907.379129* 0.0005 FIRE: 5 16:37:47 -2907.379132* 0.0004 FIRE: 6 16:37:47 -2907.379134* 0.0003 FIRE: 7 16:37:47 -2907.379137* 0.0003 FIRE: 8 16:37:47 -2907.379139* 0.0003 FIRE: 9 16:37:47 -2907.379141* 0.0004 FIRE: 10 16:37:47 -2907.379143* 0.0004 FIRE: 11 16:37:47 -2907.379145* 0.0003 FIRE: 12 16:37:47 -2907.379146* 0.0004 FIRE: 13 16:37:47 -2907.379147* 0.0003 FIRE: 14 16:37:47 -2907.379147* 0.0002 FIRE: 15 16:37:47 -2907.379147* 0.0002 FIRE: 16 16:37:47 -2907.379147* 0.0002 FIRE: 17 16:37:47 -2907.379148* 0.0002 FIRE: 18 16:37:47 -2907.379148* 0.0002 FIRE: 19 16:37:47 -2907.379148* 0.0001 FIRE: 20 16:37:47 -2907.379148* 0.0001 Optimization terminated successfully. Current function value: 0.676684 Iterations: 166 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6766839993811118 Vacancy Formation Energy (unrelaxed): 0.685919701068542 Unrelaxed Cell Volume: 14172.156069729357 Relaxed Cell Volume: 14168.469065397741 Relaxation Volume: 3.6870043316157535 Relaxed Cell Vector: [24.197709062948903, 2.2280032302220262e-05, 24.197708311197005, -2.3457870988360075e-05, -3.5133407537061844e-07, 24.19770989697001] Unrelaxed Cell Vector: [24.199811071157463, 0.0, 24.199811071157463, 0.0, 0.0, 24.199811071157463] Relaxed Cell: [[ 2.41977091e+01 0.00000000e+00 0.00000000e+00] [ 2.22800323e-05 2.41977083e+01 0.00000000e+00] [-2.34578710e-05 -3.51334075e-07 2.41977099e+01]] Unrelaxed Cell: [[24.19981107 0. 0. ] [ 0. 24.19981107 0. ] [ 0. 0. 24.19981107]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6859197010677462, 0.6859197010548996, 0.685919701068542] Formation Energy By Size: [0.676445059642333, 0.676612810579627, 0.6766839993811118] Relaxation Volume By Size: [3.687694362482034, 3.682867514948157, 3.6870043316157535] [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: [0.6859197 0.6859197] Fitting Results: (array([6.85919701e-01, 1.68480702e-09]), 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: [0.67644506 0.67661281] Fitting Results: (array([ 0.67678881, -0.02200012]), 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: [3.68769436 3.68286751] Fitting Results: (array([3.67780328, 0.63302918]), 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: [0.6859197 0.6859197] Fitting Results: (array([ 6.85919701e-01, -4.04778463e-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: [0.67661281 0.676684 ] Fitting Results: (array([ 0.67678179, -0.02112195]), 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: [3.68286751 3.68700433] Fitting Results: (array([ 3.69268677, -1.22740714]), 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: [0.6859197 0.6859197 0.6859197] Fitting Results: (array([6.85919701e-01, 2.27026182e-10]), array([1.13990442e-22]), 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: [0.67644506 0.67661281 0.676684 ] Fitting Results: (array([ 0.67678572, -0.02177681]), array([2.67503922e-12]), 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: [3.68769436 3.68286751 3.68700433] Fitting Results: (array([3.6843492 , 0.15992407]), array([1.20060945e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.6859197 0.6859197 0.6859197] Fitting Results: (array([ 6.85919701e-01, -2.89101794e-08, 1.01154142e-07]), 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: [0.67644506 0.67661281 0.676684 ] Fitting Results: (array([ 0.67677611, -0.01731327, -0.01549582]), 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: [3.68769436 3.68286751 3.68700433] Fitting Results: (array([ 3.70471184, -9.29623038, 32.82844627]), 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: [0.6859197 0.6859197 0.6859197] Fitting Results: (array([ 6.85919701e-01, -1.51517485e-08, 1.95531582e-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: [0.67644506 0.67661281 0.676684 ] Fitting Results: (array([ 0.67677776, -0.01942093, -0.02995351]), 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: [3.68769436 3.68286751 3.68700433] Fitting Results: (array([ 3.70120977, -4.83108541, 63.45758976]), 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: [0.6859197 0.6859197 0.6859197] Fitting Results: (array([ 6.85919701e-01, -1.06323437e-08, 5.21360698e-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: [0.67644506 0.67661281 0.676684 ] Fitting Results: (array([ 0.67677883, -0.02011326, -0.07986733]), 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: [3.68769436 3.68286751 3.68700433] Fitting Results: (array([ 3.6989535 , -3.36436306, 169.20178814]), 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: [[0.6859197010414207, 0.6859197010872818], [0.685919701061591], [0.6859197011243348], [0.6859197011135438], [0.6859197011065911]] Formation Energy Fits By Size: [[0.6767888115630168, 0.6767817861963383], [0.6767857217293674], [0.6767761100722666], [0.6767777631359231], [0.6767788281472101]] Relaxation Volume Fits By Size: [[3.677803281469988, 3.6926867720932224], [3.6843492045876594], [3.7047118439874884], [3.701209769497266], [3.698953504987213]] [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" 0.6859197010872818 "source-unit" "eV" "source-std-uncert-value" 2.6181114208183162e-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" 4.03330184519291 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330184519291 "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" 3.369705483358146 "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" 4.03330184519291 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03330184519291 "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" 0.6767817861963383 "source-unit" "eV" "source-std-uncert-value" 2.678934724211479e-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" 4.03330184519291 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330184519291 "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" 3.369705483358146 "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" 4.03330184519291 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03330184519291 "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" 3.6926867720932224 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01327748854806924 } "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" 4.03330184519291 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330184519291 "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" ] } } ]