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_Mendelev_Srolovitz_AlFe__MO_577453891941_004 [4.03330186009] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.13320744 0. 0. ] [ 0. 16.13320744 0. ] [ 0. 0. 16.13320744]] Unrelaxed Cell Vector: [16.13320744036, 0.0, 16.13320744036, 0.0, 0.0, 16.13320744036] Unrelaxed Cell Energy: -862.644603739 Energy of Unrelaxed Cell With Vacancy: -862.644603739 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:04:21 -858.588979 0.0601 FIRE: 1 04:04:21 -858.589971 0.0561 FIRE: 2 04:04:21 -858.591698 0.0484 FIRE: 3 04:04:21 -858.593712 0.0374 FIRE: 4 04:04:21 -858.595508 0.0240 FIRE: 5 04:04:21 -858.596661 0.0100 FIRE: 6 04:04:21 -858.596987 0.0081 FIRE: 7 04:04:21 -858.597000 0.0080 FIRE: 8 04:04:21 -858.597024 0.0077 FIRE: 9 04:04:21 -858.597059 0.0075 FIRE: 10 04:04:21 -858.597102 0.0071 FIRE: 11 04:04:21 -858.597150 0.0066 FIRE: 12 04:04:21 -858.597201 0.0060 FIRE: 13 04:04:21 -858.597252 0.0054 FIRE: 14 04:04:21 -858.597306 0.0047 FIRE: 15 04:04:21 -858.597359 0.0038 FIRE: 16 04:04:21 -858.597406 0.0030 FIRE: 17 04:04:21 -858.597447 0.0037 FIRE: 18 04:04:21 -858.597479 0.0043 FIRE: 19 04:04:21 -858.597507 0.0044 FIRE: 20 04:04:21 -858.597537 0.0041 FIRE: 21 04:04:21 -858.597571 0.0037 FIRE: 22 04:04:21 -858.597604 0.0028 FIRE: 23 04:04:21 -858.597624 0.0017 FIRE: 24 04:04:21 -858.597621 0.0024 FIRE: 25 04:04:21 -858.597623 0.0023 FIRE: 26 04:04:21 -858.597625 0.0021 FIRE: 27 04:04:21 -858.597629 0.0019 FIRE: 28 04:04:21 -858.597633 0.0017 FIRE: 29 04:04:21 -858.597637 0.0013 FIRE: 30 04:04:21 -858.597640 0.0010 FIRE: 31 04:04:21 -858.597643 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676458 Iterations: 249 Function evaluations: 489 Current VFE: 0.676457828682 Energy of Supercell: -862.644603739 Unrelaxed Cell Volume: 4199.15740052 Current Relaxed Cell Volume: 4195.48334125 Current Relaxation Volume: 3.67405927236 Current Cell: [[1.61285005e+01 0.00000000e+00 0.00000000e+00] [2.92584485e-05 1.61285006e+01 0.00000000e+00] [9.70699589e-05 1.79418554e-05 1.61285013e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:04:26 -858.598440 0.0022 FIRE: 1 04:04:26 -858.598441 0.0021 FIRE: 2 04:04:26 -858.598443 0.0019 FIRE: 3 04:04:26 -858.598445 0.0016 FIRE: 4 04:04:26 -858.598448 0.0012 FIRE: 5 04:04:26 -858.598450 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676448 Iterations: 196 Function evaluations: 404 Current VFE: 0.676448262969 Energy of Supercell: -862.644603739 Unrelaxed Cell Volume: 4199.15740052 Current Relaxed Cell Volume: 4195.46952197 Current Relaxation Volume: 3.68787854958 Current Cell: [[1.61284840e+01 0.00000000e+00 0.00000000e+00] [4.83769640e-05 1.61284822e+01 0.00000000e+00] [1.41239847e-05 1.89237715e-05 1.61284831e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:04:30 -858.598450 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676448 Iterations: 191 Function evaluations: 394 Step Time Energy fmax FIRE: 0 04:04:34 -858.598450 0.0008 FIRE: 1 04:04:34 -858.598450 0.0007 FIRE: 2 04:04:34 -858.598451 0.0007 FIRE: 3 04:04:34 -858.598451 0.0006 FIRE: 4 04:04:34 -858.598452 0.0005 FIRE: 5 04:04:34 -858.598452 0.0003 FIRE: 6 04:04:34 -858.598453 0.0002 FIRE: 7 04:04:34 -858.598453 0.0001 FIRE: 8 04:04:34 -858.598453 0.0001 FIRE: 9 04:04:34 -858.598453 0.0003 FIRE: 10 04:04:34 -858.598453 0.0002 FIRE: 11 04:04:34 -858.598453 0.0002 FIRE: 12 04:04:34 -858.598453 0.0002 FIRE: 13 04:04:34 -858.598453 0.0002 FIRE: 14 04:04:34 -858.598453 0.0002 FIRE: 15 04:04:34 -858.598453 0.0002 FIRE: 16 04:04:34 -858.598453 0.0002 FIRE: 17 04:04:34 -858.598453 0.0001 FIRE: 18 04:04:34 -858.598453 0.0001 FIRE: 19 04:04:34 -858.598453 0.0001 Optimization terminated successfully. Current function value: 0.676445 Iterations: 254 Function evaluations: 546 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.676445060639 Vacancy Formation Energy (unrelaxed): 0.685919723456 Unrelaxed Cell Volume: 4199.15740052 Relaxed Cell Volume: 4195.46952197 Relaxation Volume: 3.68787854958 Relaxed Cell Vector: [16.128472052755512, 9.009419792198945e-06, 16.12847283669327, 2.6134031990681626e-05, 2.0900137810843117e-05, 16.128472274508088] Unrelaxed Cell Vector: [16.13320744036, 0.0, 16.13320744036, 0.0, 0.0, 16.13320744036] Relaxed Cell: [[1.61284721e+01 0.00000000e+00 0.00000000e+00] [9.00941979e-06 1.61284728e+01 0.00000000e+00] [2.61340320e-05 2.09001378e-05 1.61284723e+01]] Unrelaxed Cell: [[16.13320744 0. 0. ] [ 0. 16.13320744 0. ] [ 0. 0. 16.13320744]] Supercell Size: 5 Unrelaxed Cell: [[20.1665093 0. 0. ] [ 0. 20.1665093 0. ] [ 0. 0. 20.1665093]] Unrelaxed Cell Vector: [20.16650930045, 0.0, 20.16650930045, 0.0, 0.0, 20.16650930045] Unrelaxed Cell Energy: -1684.85274168 Energy of Unrelaxed Cell With Vacancy: -1684.85274168 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:04:39 -1680.797116 0.0601 FIRE: 1 04:04:39 -1680.798109 0.0561 FIRE: 2 04:04:39 -1680.799836 0.0484 FIRE: 3 04:04:39 -1680.801852 0.0374 FIRE: 4 04:04:39 -1680.803650 0.0240 FIRE: 5 04:04:39 -1680.804810 0.0101 FIRE: 6 04:04:39 -1680.805147 0.0083 FIRE: 7 04:04:39 -1680.805160 0.0082 FIRE: 8 04:04:39 -1680.805185 0.0080 FIRE: 9 04:04:39 -1680.805221 0.0077 FIRE: 10 04:04:39 -1680.805266 0.0073 FIRE: 11 04:04:39 -1680.805317 0.0068 FIRE: 12 04:04:39 -1680.805371 0.0063 FIRE: 13 04:04:39 -1680.805425 0.0057 FIRE: 14 04:04:39 -1680.805484 0.0049 FIRE: 15 04:04:39 -1680.805542 0.0041 FIRE: 16 04:04:39 -1680.805598 0.0031 FIRE: 17 04:04:39 -1680.805650 0.0039 FIRE: 18 04:04:39 -1680.805696 0.0045 FIRE: 19 04:04:39 -1680.805743 0.0047 FIRE: 20 04:04:39 -1680.805793 0.0044 FIRE: 21 04:04:39 -1680.805850 0.0039 FIRE: 22 04:04:39 -1680.805907 0.0029 FIRE: 23 04:04:39 -1680.805951 0.0016 FIRE: 24 04:04:39 -1680.805969 0.0026 FIRE: 25 04:04:39 -1680.805970 0.0025 FIRE: 26 04:04:39 -1680.805973 0.0023 FIRE: 27 04:04:39 -1680.805978 0.0021 FIRE: 28 04:04:39 -1680.805982 0.0019 FIRE: 29 04:04:39 -1680.805987 0.0015 FIRE: 30 04:04:39 -1680.805992 0.0012 FIRE: 31 04:04:39 -1680.805996 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676631 Iterations: 420 Function evaluations: 736 Current VFE: 0.676630697774 Energy of Supercell: -1684.85274168 Unrelaxed Cell Volume: 8201.4792979 Current Relaxed Cell Volume: 8197.80257291 Current Relaxation Volume: 3.67672498296 Current Cell: [[ 2.01634960e+01 0.00000000e+00 0.00000000e+00] [-1.15762640e-06 2.01634944e+01 0.00000000e+00] [ 4.89050908e-07 -8.14494611e-07 2.01634955e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:04:52 -1680.806406 0.0016 FIRE: 1 04:04:52 -1680.806406 0.0015 FIRE: 2 04:04:52 -1680.806408 0.0014 FIRE: 3 04:04:52 -1680.806410 0.0012 FIRE: 4 04:04:52 -1680.806412 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676624 Iterations: 135 Function evaluations: 322 Current VFE: 0.676623757084 Energy of Supercell: -1684.85274168 Unrelaxed Cell Volume: 8201.4792979 Current Relaxed Cell Volume: 8197.79653574 Current Relaxation Volume: 3.68276215866 Current Cell: [[ 2.01634894e+01 0.00000000e+00 0.00000000e+00] [-1.19004602e-06 2.01634892e+01 0.00000000e+00] [ 4.82857388e-07 -8.40276298e-07 2.01634924e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:04:58 -1680.806412 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676624 Iterations: 130 Function evaluations: 309 Step Time Energy fmax FIRE: 0 04:05:04 -1680.806412 0.0009 FIRE: 1 04:05:04 -1680.806413 0.0009 FIRE: 2 04:05:04 -1680.806414 0.0008 FIRE: 3 04:05:04 -1680.806415 0.0007 FIRE: 4 04:05:04 -1680.806416 0.0006 FIRE: 5 04:05:04 -1680.806417 0.0005 FIRE: 6 04:05:04 -1680.806419 0.0003 FIRE: 7 04:05:04 -1680.806420 0.0002 FIRE: 8 04:05:04 -1680.806421 0.0002 FIRE: 9 04:05:04 -1680.806422 0.0002 FIRE: 10 04:05:04 -1680.806422 0.0003 FIRE: 11 04:05:04 -1680.806422 0.0003 FIRE: 12 04:05:04 -1680.806423 0.0003 FIRE: 13 04:05:04 -1680.806423 0.0003 FIRE: 14 04:05:04 -1680.806423 0.0002 FIRE: 15 04:05:04 -1680.806423 0.0002 FIRE: 16 04:05:04 -1680.806423 0.0002 FIRE: 17 04:05:04 -1680.806423 0.0002 FIRE: 18 04:05:04 -1680.806423 0.0002 FIRE: 19 04:05:04 -1680.806423 0.0001 Optimization terminated successfully. Current function value: 0.676613 Iterations: 188 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.676612814192 Vacancy Formation Energy (unrelaxed): 0.685919723509 Unrelaxed Cell Volume: 8201.4792979 Relaxed Cell Volume: 8197.79653574 Relaxation Volume: 3.68276215866 Relaxed Cell Vector: [20.163481584046924, -1.1944390521430973e-06, 20.163481011723867, 4.95710999864313e-07, -8.366549001406058e-07, 20.163481765923564] Unrelaxed Cell Vector: [20.16650930045, 0.0, 20.16650930045, 0.0, 0.0, 20.16650930045] Relaxed Cell: [[ 2.01634816e+01 0.00000000e+00 0.00000000e+00] [-1.19443905e-06 2.01634810e+01 0.00000000e+00] [ 4.95711000e-07 -8.36654900e-07 2.01634818e+01]] Unrelaxed Cell: [[20.1665093 0. 0. ] [ 0. 20.1665093 0. ] [ 0. 0. 20.1665093]] Supercell Size: 6 Unrelaxed Cell: [[24.19981116 0. 0. ] [ 0. 24.19981116 0. ] [ 0. 0. 24.19981116]] Unrelaxed Cell Vector: [24.19981116054, 0.0, 24.19981116054, 0.0, 0.0, 24.19981116054] Unrelaxed Cell Energy: -2911.42553763 Energy of Unrelaxed Cell With Vacancy: -2911.42553763 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:05:13 -2907.369912 0.0601 FIRE: 1 04:05:13 -2907.370905 0.0561 FIRE: 2 04:05:13 -2907.372632 0.0484 FIRE: 3 04:05:13 -2907.374648 0.0374 FIRE: 4 04:05:13 -2907.376446 0.0240 FIRE: 5 04:05:13 -2907.377606 0.0101 FIRE: 6 04:05:13 -2907.377944 0.0083 FIRE: 7 04:05:13 -2907.377957 0.0082 FIRE: 8 04:05:13 -2907.377983 0.0080 FIRE: 9 04:05:13 -2907.378019 0.0077 FIRE: 10 04:05:13 -2907.378064 0.0073 FIRE: 11 04:05:13 -2907.378115 0.0068 FIRE: 12 04:05:13 -2907.378169 0.0063 FIRE: 13 04:05:13 -2907.378225 0.0057 FIRE: 14 04:05:13 -2907.378284 0.0050 FIRE: 15 04:05:13 -2907.378344 0.0041 FIRE: 16 04:05:13 -2907.378401 0.0032 FIRE: 17 04:05:13 -2907.378455 0.0039 FIRE: 18 04:05:13 -2907.378505 0.0045 FIRE: 19 04:05:13 -2907.378555 0.0047 FIRE: 20 04:05:13 -2907.378611 0.0044 FIRE: 21 04:05:13 -2907.378675 0.0039 FIRE: 22 04:05:13 -2907.378742 0.0030 FIRE: 23 04:05:13 -2907.378799 0.0016 FIRE: 24 04:05:14 -2907.378834 0.0026 FIRE: 25 04:05:14 -2907.378847 0.0029 FIRE: 26 04:05:14 -2907.378850 0.0028 FIRE: 27 04:05:14 -2907.378856 0.0025 FIRE: 28 04:05:14 -2907.378863 0.0022 FIRE: 29 04:05:14 -2907.378870 0.0017 FIRE: 30 04:05:14 -2907.378877 0.0012 FIRE: 31 04:05:14 -2907.378883 0.0007 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676711 Iterations: 226 Function evaluations: 472 Current VFE: 0.6767110674 Energy of Supercell: -2911.42553763 Unrelaxed Cell Volume: 14172.1562268 Current Relaxed Cell Volume: 14168.4686215 Current Relaxation Volume: 3.68760528712 Current Cell: [[ 2.41977107e+01 0.00000000e+00 0.00000000e+00] [-1.52332905e-05 2.41977113e+01 0.00000000e+00] [ 8.43632794e-05 3.82675507e-05 2.41977141e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:05:26 -2907.379121 0.0010 FIRE: 1 04:05:26 -2907.379122 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676710 Iterations: 201 Function evaluations: 413 Current VFE: 0.67671018773 Energy of Supercell: -2911.42553763 Unrelaxed Cell Volume: 14172.1562268 Current Relaxed Cell Volume: 14168.4702783 Current Relaxation Volume: 3.68594841708 Current Cell: [[ 2.41977096e+01 0.00000000e+00 0.00000000e+00] [-2.47618772e-05 2.41977164e+01 0.00000000e+00] [ 2.21586265e-06 4.02826741e-06 2.41977130e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:05:36 -2907.379122 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.676710 Iterations: 134 Function evaluations: 315 Step Time Energy fmax FIRE: 0 04:05:45 -2907.379122 0.0010 FIRE: 1 04:05:45 -2907.379123 0.0009 FIRE: 2 04:05:45 -2907.379124 0.0008 FIRE: 3 04:05:45 -2907.379126 0.0007 FIRE: 4 04:05:45 -2907.379129 0.0005 FIRE: 5 04:05:45 -2907.379132 0.0004 FIRE: 6 04:05:45 -2907.379134 0.0003 FIRE: 7 04:05:45 -2907.379137 0.0003 FIRE: 8 04:05:45 -2907.379139 0.0003 FIRE: 9 04:05:45 -2907.379141 0.0004 FIRE: 10 04:05:45 -2907.379143 0.0004 FIRE: 11 04:05:45 -2907.379145 0.0003 FIRE: 12 04:05:45 -2907.379146 0.0004 FIRE: 13 04:05:45 -2907.379147 0.0003 FIRE: 14 04:05:45 -2907.379147 0.0002 FIRE: 15 04:05:45 -2907.379147 0.0002 FIRE: 16 04:05:45 -2907.379147 0.0002 FIRE: 17 04:05:45 -2907.379148 0.0002 FIRE: 18 04:05:45 -2907.379148 0.0002 FIRE: 19 04:05:45 -2907.379148 0.0001 Optimization terminated successfully. Current function value: 0.676684 Iterations: 177 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.676684006304 Vacancy Formation Energy (unrelaxed): 0.685919723443 Unrelaxed Cell Volume: 14172.1562268 Relaxed Cell Volume: 14168.4702783 Relaxation Volume: 3.68594841708 Relaxed Cell Vector: [24.197708311413617, -2.3124695845848784e-05, 24.19770809216533, 2.332131417927794e-06, 4.057558293201904e-06, 24.197709748539275] Unrelaxed Cell Vector: [24.19981116054, 0.0, 24.19981116054, 0.0, 0.0, 24.19981116054] Relaxed Cell: [[ 2.41977083e+01 0.00000000e+00 0.00000000e+00] [-2.31246958e-05 2.41977081e+01 0.00000000e+00] [ 2.33213142e-06 4.05755829e-06 2.41977097e+01]] Unrelaxed Cell: [[24.19981116 0. 0. ] [ 0. 24.19981116 0. ] [ 0. 0. 24.19981116]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6859197234562089, 0.6859197235087322, 0.6859197234430212] Formation Energy By Size: [0.6764450606392529, 0.6766128141921399, 0.6766840063037307] Relaxation Volume By Size: [3.68787854958191, 3.682762158661717, 3.6859484170836367] [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: [0.68591972 0.68591972] Fitting Results: (array([ 6.85919724e-01, -6.88828905e-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([ 0.67678882, -0.02200047]), 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: [3.68787855 3.68276216] Fitting Results: (array([3.67739414, 0.67100209]), 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: [0.68591972 0.68591972] Fitting Results: (array([6.85919723e-01, 1.94966818e-08]), 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 0.67668401] Fitting Results: (array([ 0.6767818 , -0.02112293]), 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: [3.68276216 3.68594842] Fitting Results: (array([ 3.69032515, -0.94537338]), 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: [0.68591972 0.68591972 0.68591972] Fitting Results: (array([ 6.85919723e-01, -1.78645989e-10]), array([2.41482013e-21]), 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 0.67668401] Fitting Results: (array([ 0.67678573, -0.02177731]), array([2.6711471e-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: [3.68787855 3.68276216 3.68594842] Fitting Results: (array([3.68308134, 0.25996114]), array([9.06267977e-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: [0.68591972 0.68591972 0.68591972] Fitting Results: (array([ 6.85919723e-01, 1.33929782e-07, -4.65577350e-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 0.67668401] Fitting Results: (array([ 0.67677613, -0.01731703, -0.01548454]), 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: [3.68787855 3.68276216 3.68594842] Fitting Results: (array([ 3.70077271, -7.95569011, 28.52185497]), 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: [0.68591972 0.68591972 0.68591972] Fitting Results: (array([ 6.85919723e-01, 7.06045080e-08, -8.99963899e-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 0.67668401] Fitting Results: (array([ 0.67677778, -0.01942315, -0.02993171]), 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: [3.68787855 3.68276216 3.68594842] Fitting Results: (array([ 3.69773006, -4.07630404, 55.13292214]), 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: [0.68591972 0.68591972 0.68591972] Fitting Results: (array([ 6.85919723e-01, 4.98032584e-08, -2.39964205e-06]), 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 0.67668401] Fitting Results: (array([ 0.67677884, -0.02011497, -0.0798092 ]), 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: [3.68787855 3.68276216 3.68594842] Fitting Results: (array([ 3.69576978, -2.80199328, 147.005095 ]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.6859197235638381, 0.6859197233527587]) list([0.6859197234710034]) list([0.6859197231822183]) list([0.685919723231885]) list([0.685919723263883])] Formation Energy Fits By Size: [list([0.6767888179197586, 0.676781797665806]) list([0.6767857303347424]) list([0.6767761256725461]) list([0.6767777775331818]) list([0.6767788417694045])] Relaxation Volume Fits By Size: [list([3.677394141958561, 3.6903251456851756]) list([3.683081339832465]) list([3.7007727116099898]) list([3.697730055862737]) list([3.695769778833221])] [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" 0.6859197233527587 "source-unit" "eV" "source-std-uncert-value" 2.6181426165395083e-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" 4.03330186009 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330186009 "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" 3.3697054833580844 "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" 4.03330186009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03330186009 "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" 0.676781797665806 "source-unit" "eV" "source-std-uncert-value" 2.678877719430232e-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" 4.03330186009 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330186009 "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" 3.3697054833580844 "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" 4.03330186009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03330186009 "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" 3.6903251456851756 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012859390183402071 } "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" 4.03330186009 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330186009 "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" ] } } ]