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 MEAM_LAMMPS_SharifiWick_2025_FeMnNiTiCuCrCoAl__MO_675947402254_000 [4.050002865493298] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20001146 0. 0. ] [ 0. 16.20001146 0. ] [ 0. 0. 16.20001146]] Unrelaxed Cell Vector: [16.20001146197319, 0.0, 16.20001146197319, 0.0, 0.0, 16.20001146197319] Unrelaxed Cell Energy: -860.1574277873054 Energy of Unrelaxed Cell With Vacancy: -860.1574277873054 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:02:22 -856.093572 0.101458 FIRE: 1 18:02:22 -856.095677 0.096530 FIRE: 2 18:02:22 -856.099514 0.086990 FIRE: 3 18:02:22 -856.104427 0.073490 FIRE: 4 18:02:22 -856.109623 0.056969 FIRE: 5 18:02:22 -856.114348 0.038583 FIRE: 6 18:02:22 -856.118043 0.026244 FIRE: 7 18:02:23 -856.120453 0.020357 FIRE: 8 18:02:23 -856.121702 0.020296 FIRE: 9 18:02:23 -856.121797 0.024900 FIRE: 10 18:02:23 -856.121868 0.024346 FIRE: 11 18:02:23 -856.122004 0.023251 FIRE: 12 18:02:23 -856.122195 0.021638 FIRE: 13 18:02:23 -856.122429 0.019781 FIRE: 14 18:02:23 -856.122689 0.017734 FIRE: 15 18:02:23 -856.122957 0.015389 FIRE: 16 18:02:23 -856.123217 0.012811 FIRE: 17 18:02:23 -856.123477 0.009779 FIRE: 18 18:02:23 -856.123712 0.006544 FIRE: 19 18:02:24 -856.123895 0.004758 FIRE: 20 18:02:24 -856.124007 0.005826 FIRE: 21 18:02:24 -856.124049 0.009363 FIRE: 22 18:02:24 -856.124053 0.009240 FIRE: 23 18:02:24 -856.124062 0.008998 FIRE: 24 18:02:24 -856.124076 0.008639 FIRE: 25 18:02:24 -856.124092 0.008170 FIRE: 26 18:02:24 -856.124112 0.007598 FIRE: 27 18:02:24 -856.124133 0.006933 FIRE: 28 18:02:24 -856.124154 0.006188 FIRE: 29 18:02:24 -856.124178 0.005288 FIRE: 30 18:02:24 -856.124203 0.004226 FIRE: 31 18:02:24 -856.124227 0.003012 FIRE: 32 18:02:25 -856.124249 0.001699 FIRE: 33 18:02:25 -856.124268 0.001916 FIRE: 34 18:02:25 -856.124284 0.002515 FIRE: 35 18:02:25 -856.124299 0.002850 FIRE: 36 18:02:25 -856.124313 0.002834 FIRE: 37 18:02:25 -856.124327 0.002760 FIRE: 38 18:02:25 -856.124339 0.002351 FIRE: 39 18:02:25 -856.124345 0.001412 FIRE: 40 18:02:25 -856.124346 0.001383 FIRE: 41 18:02:25 -856.124347 0.001325 FIRE: 42 18:02:25 -856.124348 0.001241 FIRE: 43 18:02:25 -856.124350 0.001130 FIRE: 44 18:02:26 -856.124351 0.000994 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.670972 Iterations: 291 Function evaluations: 553 Current VFE: 0.6709721435171332 Energy of Supercell: -860.1574277873054 Unrelaxed Cell Volume: 4251.537024247116 Current Relaxed Cell Volume: 4245.256443413479 Current Relaxation Volume: 6.280580833637032 Current Cell: [[1.61920306e+01 0.00000000e+00 0.00000000e+00] [8.49332834e-05 1.61920303e+01 0.00000000e+00] [2.87362835e-05 2.37043757e-05 1.61920303e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:03:12 -856.126466 0.000574 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.670972 Iterations: 261 Function evaluations: 505 Step Time Energy fmax FIRE: 0 18:03:53 -856.126466 0.000574 FIRE: 1 18:03:53 -856.126466 0.000552 FIRE: 2 18:03:53 -856.126467 0.000510 FIRE: 3 18:03:53 -856.126468 0.000447 FIRE: 4 18:03:54 -856.126468 0.000411 FIRE: 5 18:03:54 -856.126469 0.000396 FIRE: 6 18:03:54 -856.126470 0.000354 FIRE: 7 18:03:54 -856.126470 0.000273 FIRE: 8 18:03:54 -856.126470 0.000255 FIRE: 9 18:03:54 -856.126470 0.000250 FIRE: 10 18:03:54 -856.126470 0.000240 FIRE: 11 18:03:54 -856.126470 0.000225 FIRE: 12 18:03:54 -856.126470 0.000206 FIRE: 13 18:03:54 -856.126470 0.000183 FIRE: 14 18:03:54 -856.126470 0.000156 FIRE: 15 18:03:54 -856.126470 0.000127 FIRE: 16 18:03:55 -856.126470 0.000092 FIRE: 17 18:03:55 -856.126470 0.000058 FIRE: 18 18:03:55 -856.126470 0.000066 FIRE: 19 18:03:55 -856.126470 0.000078 FIRE: 20 18:03:55 -856.126470 0.000078 Optimization terminated successfully. Current function value: 0.670968 Iterations: 331 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6709678096732432 Vacancy Formation Energy (unrelaxed): 0.7038655994293777 Unrelaxed Cell Volume: 4251.537024247116 Relaxed Cell Volume: 4245.256443413479 Relaxation Volume: 6.280580833637032 Relaxed Cell Vector: [16.192025673051216, -1.635265026538251e-07, 16.19202545300316, -4.790147802599398e-06, 1.3543089288653472e-05, 16.19202614773371] Unrelaxed Cell Vector: [16.20001146197319, 0.0, 16.20001146197319, 0.0, 0.0, 16.20001146197319] Relaxed Cell: [[ 1.61920257e+01 0.00000000e+00 0.00000000e+00] [-1.63526503e-07 1.61920255e+01 0.00000000e+00] [-4.79014780e-06 1.35430893e-05 1.61920261e+01]] Unrelaxed Cell: [[16.20001146 0. 0. ] [ 0. 16.20001146 0. ] [ 0. 0. 16.20001146]] Supercell Size: 5 Unrelaxed Cell: [[20.25001433 0. 0. ] [ 0. 20.25001433 0. ] [ 0. 0. 20.25001433]] Unrelaxed Cell Vector: [20.250014327466488, 0.0, 20.250014327466488, 0.0, 0.0, 20.250014327466488] Unrelaxed Cell Energy: -1679.9949761471432 Energy of Unrelaxed Cell With Vacancy: -1679.9949761471432 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:04:49 -1675.931121 0.101458 FIRE: 1 18:04:49 -1675.933225 0.096525 FIRE: 2 18:04:49 -1675.937063 0.086977 FIRE: 3 18:04:49 -1675.941975 0.073468 FIRE: 4 18:04:49 -1675.947170 0.056945 FIRE: 5 18:04:49 -1675.951901 0.038570 FIRE: 6 18:04:49 -1675.955618 0.026311 FIRE: 7 18:04:49 -1675.958073 0.020430 FIRE: 8 18:04:50 -1675.959402 0.020346 FIRE: 9 18:04:50 -1675.959612 0.024776 FIRE: 10 18:04:50 -1675.959685 0.024222 FIRE: 11 18:04:50 -1675.959827 0.023126 FIRE: 12 18:04:50 -1675.960026 0.021588 FIRE: 13 18:04:50 -1675.960270 0.019904 FIRE: 14 18:04:50 -1675.960542 0.017876 FIRE: 15 18:04:50 -1675.960824 0.015552 FIRE: 16 18:04:50 -1675.961100 0.012998 FIRE: 17 18:04:50 -1675.961379 0.009994 FIRE: 18 18:04:50 -1675.961637 0.006590 FIRE: 19 18:04:50 -1675.961847 0.004523 FIRE: 20 18:04:51 -1675.961990 0.005954 FIRE: 21 18:04:51 -1675.962069 0.009543 FIRE: 22 18:04:51 -1675.962106 0.011846 FIRE: 23 18:04:51 -1675.962115 0.011665 FIRE: 24 18:04:51 -1675.962132 0.011306 FIRE: 25 18:04:51 -1675.962156 0.010776 FIRE: 26 18:04:51 -1675.962186 0.010085 FIRE: 27 18:04:51 -1675.962220 0.009247 FIRE: 28 18:04:51 -1675.962257 0.008277 FIRE: 29 18:04:51 -1675.962294 0.007198 FIRE: 30 18:04:51 -1675.962335 0.005904 FIRE: 31 18:04:51 -1675.962376 0.004398 FIRE: 32 18:04:52 -1675.962415 0.002706 FIRE: 33 18:04:52 -1675.962449 0.002068 FIRE: 34 18:04:52 -1675.962477 0.002286 FIRE: 35 18:04:52 -1675.962500 0.003052 FIRE: 36 18:04:52 -1675.962521 0.003466 FIRE: 37 18:04:52 -1675.962546 0.003938 FIRE: 38 18:04:52 -1675.962576 0.003739 FIRE: 39 18:04:52 -1675.962608 0.002818 FIRE: 40 18:04:52 -1675.962634 0.001502 FIRE: 41 18:04:52 -1675.962642 0.001596 FIRE: 42 18:04:52 -1675.962643 0.001535 FIRE: 43 18:04:53 -1675.962644 0.001415 FIRE: 44 18:04:53 -1675.962646 0.001244 FIRE: 45 18:04:53 -1675.962648 0.001028 FIRE: 46 18:04:53 -1675.962650 0.000779 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671254 Iterations: 393 Function evaluations: 711 Current VFE: 0.6712536161014668 Energy of Supercell: -1679.9949761471432 Unrelaxed Cell Volume: 8303.783250482655 Current Relaxed Cell Volume: 8297.515083654054 Current Relaxation Volume: 6.268166828600442 Current Cell: [[2.02449186e+01 0.00000000e+00 0.00000000e+00] [2.52721164e-05 2.02449169e+01 0.00000000e+00] [5.06144737e-05 2.14882798e-05 2.02449178e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:05:55 -1675.963733 0.000833 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671254 Iterations: 268 Function evaluations: 522 Step Time Energy fmax FIRE: 0 18:06:40 -1675.963733 0.000833 FIRE: 1 18:06:40 -1675.963733 0.000789 FIRE: 2 18:06:40 -1675.963733 0.000703 FIRE: 3 18:06:40 -1675.963734 0.000581 FIRE: 4 18:06:40 -1675.963735 0.000431 FIRE: 5 18:06:41 -1675.963735 0.000262 FIRE: 6 18:06:41 -1675.963736 0.000187 FIRE: 7 18:06:41 -1675.963736 0.000287 FIRE: 8 18:06:41 -1675.963736 0.000283 FIRE: 9 18:06:41 -1675.963736 0.000274 FIRE: 10 18:06:41 -1675.963736 0.000261 FIRE: 11 18:06:41 -1675.963736 0.000244 FIRE: 12 18:06:41 -1675.963736 0.000223 FIRE: 13 18:06:41 -1675.963736 0.000199 FIRE: 14 18:06:41 -1675.963736 0.000172 FIRE: 15 18:06:41 -1675.963736 0.000140 FIRE: 16 18:06:42 -1675.963736 0.000103 FIRE: 17 18:06:42 -1675.963736 0.000065 FIRE: 18 18:06:42 -1675.963736 0.000056 FIRE: 19 18:06:42 -1675.963736 0.000067 FIRE: 20 18:06:42 -1675.963736 0.000075 Optimization terminated successfully. Current function value: 0.671250 Iterations: 367 Function evaluations: 708 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6712502177404076 Vacancy Formation Energy (unrelaxed): 0.703865599429264 Unrelaxed Cell Volume: 8303.783250482655 Relaxed Cell Volume: 8297.515083654054 Relaxation Volume: 6.268166828600442 Relaxed Cell Vector: [20.244916215243187, -8.992367462747403e-07, 20.24491582668599, 9.313210003649393e-08, 1.076471686938223e-06, 20.244914902405792] Unrelaxed Cell Vector: [20.250014327466488, 0.0, 20.250014327466488, 0.0, 0.0, 20.250014327466488] Relaxed Cell: [[ 2.02449162e+01 0.00000000e+00 0.00000000e+00] [-8.99236746e-07 2.02449158e+01 0.00000000e+00] [ 9.31321000e-08 1.07647169e-06 2.02449149e+01]] Unrelaxed Cell: [[20.25001433 0. 0. ] [ 0. 20.25001433 0. ] [ 0. 0. 20.25001433]] Supercell Size: 6 Unrelaxed Cell: [[24.30001719 0. 0. ] [ 0. 24.30001719 0. ] [ 0. 0. 24.30001719]] Unrelaxed Cell Vector: [24.300017192959785, 0.0, 24.300017192959785, 0.0, 0.0, 24.300017192959785] Unrelaxed Cell Energy: -2903.0313187825905 Energy of Unrelaxed Cell With Vacancy: -2903.0313187825905 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:07:44 -2898.967463 0.101458 FIRE: 1 18:07:44 -2898.969568 0.096525 FIRE: 2 18:07:44 -2898.973405 0.086977 FIRE: 3 18:07:44 -2898.978317 0.073468 FIRE: 4 18:07:44 -2898.983512 0.056945 FIRE: 5 18:07:44 -2898.988243 0.038571 FIRE: 6 18:07:44 -2898.991962 0.026308 FIRE: 7 18:07:44 -2898.994420 0.020428 FIRE: 8 18:07:45 -2898.995755 0.020346 FIRE: 9 18:07:45 -2898.995978 0.024784 FIRE: 10 18:07:45 -2898.996052 0.024230 FIRE: 11 18:07:45 -2898.996194 0.023133 FIRE: 12 18:07:45 -2898.996395 0.021601 FIRE: 13 18:07:45 -2898.996642 0.019918 FIRE: 14 18:07:45 -2898.996917 0.017891 FIRE: 15 18:07:45 -2898.997203 0.015569 FIRE: 16 18:07:45 -2898.997484 0.013017 FIRE: 17 18:07:45 -2898.997768 0.010019 FIRE: 18 18:07:45 -2898.998034 0.006624 FIRE: 19 18:07:46 -2898.998253 0.004547 FIRE: 20 18:07:46 -2898.998410 0.005951 FIRE: 21 18:07:46 -2898.998506 0.009562 FIRE: 22 18:07:46 -2898.998565 0.011901 FIRE: 23 18:07:46 -2898.998622 0.012592 FIRE: 24 18:07:46 -2898.998706 0.011437 FIRE: 25 18:07:46 -2898.998824 0.008470 FIRE: 26 18:07:46 -2898.998957 0.005216 FIRE: 27 18:07:46 -2898.999063 0.004336 FIRE: 28 18:07:46 -2898.999095 0.005095 FIRE: 29 18:07:46 -2898.999106 0.004822 FIRE: 30 18:07:47 -2898.999127 0.004291 FIRE: 31 18:07:47 -2898.999153 0.003537 FIRE: 32 18:07:47 -2898.999182 0.002611 FIRE: 33 18:07:47 -2898.999208 0.001581 FIRE: 34 18:07:47 -2898.999229 0.001144 FIRE: 35 18:07:47 -2898.999245 0.001478 FIRE: 36 18:07:47 -2898.999257 0.001658 FIRE: 37 18:07:47 -2898.999266 0.001720 FIRE: 38 18:07:47 -2898.999274 0.001818 FIRE: 39 18:07:47 -2898.999281 0.001446 FIRE: 40 18:07:47 -2898.999285 0.000735 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671418 Iterations: 325 Function evaluations: 606 Current VFE: 0.6714179041823627 Energy of Supercell: -2903.0313187825905 Unrelaxed Cell Volume: 14348.937456834014 Current Relaxed Cell Volume: 14342.68083422916 Current Relaxation Volume: 6.256622604852964 Current Cell: [[2.42964849e+01 0.00000000e+00 0.00000000e+00] [1.56359797e-05 2.42964851e+01 0.00000000e+00] [7.21743530e-05 2.89201462e-05 2.42964844e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:08:44 -2898.999911 0.001081 FIRE: 1 18:08:44 -2898.999912 0.001015 FIRE: 2 18:08:44 -2898.999914 0.000888 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671415 Iterations: 277 Function evaluations: 522 Current VFE: 0.6714150368834453 Energy of Supercell: -2903.0313187825905 Unrelaxed Cell Volume: 14348.937456834014 Current Relaxed Cell Volume: 14342.67899433036 Current Relaxation Volume: 6.2584625036543 Current Cell: [[ 2.42964833e+01 0.00000000e+00 0.00000000e+00] [ 1.63050862e-06 2.42964850e+01 0.00000000e+00] [-2.67340027e-07 -2.08632838e-07 2.42964831e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:09:33 -2898.999914 0.000885 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.671415 Iterations: 127 Function evaluations: 306 Step Time Energy fmax FIRE: 0 18:10:01 -2898.999914 0.000885 FIRE: 1 18:10:01 -2898.999915 0.000831 FIRE: 2 18:10:01 -2898.999916 0.000728 FIRE: 3 18:10:01 -2898.999918 0.000581 FIRE: 4 18:10:01 -2898.999920 0.000401 FIRE: 5 18:10:02 -2898.999921 0.000286 FIRE: 6 18:10:02 -2898.999922 0.000280 FIRE: 7 18:10:02 -2898.999923 0.000254 FIRE: 8 18:10:02 -2898.999923 0.000303 FIRE: 9 18:10:02 -2898.999923 0.000296 FIRE: 10 18:10:02 -2898.999923 0.000284 FIRE: 11 18:10:02 -2898.999923 0.000266 FIRE: 12 18:10:02 -2898.999923 0.000241 FIRE: 13 18:10:02 -2898.999923 0.000212 FIRE: 14 18:10:02 -2898.999923 0.000179 FIRE: 15 18:10:02 -2898.999923 0.000141 FIRE: 16 18:10:03 -2898.999923 0.000109 FIRE: 17 18:10:03 -2898.999923 0.000085 FIRE: 18 18:10:03 -2898.999923 0.000058 FIRE: 19 18:10:03 -2898.999923 0.000072 FIRE: 20 18:10:03 -2898.999923 0.000125 Optimization terminated successfully. Current function value: 0.671405 Iterations: 189 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6714053404380138 Vacancy Formation Energy (unrelaxed): 0.7038655994315377 Unrelaxed Cell Volume: 14348.937456834014 Relaxed Cell Volume: 14342.67899433036 Relaxation Volume: 6.2584625036543 Relaxed Cell Vector: [24.296480221876664, 1.6242993935610455e-06, 24.296480497658234, -2.7246189468374996e-07, -2.1171253586747457e-07, 24.29648228033352] Unrelaxed Cell Vector: [24.300017192959785, 0.0, 24.300017192959785, 0.0, 0.0, 24.300017192959785] Relaxed Cell: [[ 2.42964802e+01 0.00000000e+00 0.00000000e+00] [ 1.62429939e-06 2.42964805e+01 0.00000000e+00] [-2.72461895e-07 -2.11712536e-07 2.42964823e+01]] Unrelaxed Cell: [[24.30001719 0. 0. ] [ 0. 24.30001719 0. ] [ 0. 0. 24.30001719]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7038655994293777, 0.703865599429264, 0.7038655994315377] Formation Energy By Size: [0.6709678096732432, 0.6712502177404076, 0.6714053404380138] Relaxation Volume By Size: [6.280580833637032, 6.268166828600442, 6.2584625036543] [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: [0.7038656 0.7038656] Fitting Results: (array([7.03865599e-01, 1.49081538e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.67096781 0.67125022] Fitting Results: (array([ 0.67154651, -0.03703712]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.28058083 6.26816683] Fitting Results: (array([6.2551423 , 1.62806623]), 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: [0.7038656 0.7038656] Fitting Results: (array([ 7.03865599e-01, -6.74646299e-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: [0.67125022 0.67140534] Fitting Results: (array([ 0.67161842, -0.04602542]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.26816683 6.2584625 ] Fitting Results: (array([6.24513239, 2.8793052 ]), 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: [0.7038656 0.7038656 0.7038656] Fitting Results: (array([ 7.03865599e-01, -1.60440195e-10]), array([1.64922627e-24]), 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: [0.67096781 0.67125022 0.67140534] Fitting Results: (array([ 0.67157814, -0.03932283]), array([2.80237662e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.28058083 6.26816683 6.2584625 ] Fitting Results: (array([6.25073983, 1.94625372]), array([5.43066056e-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: [0.7038656 0.7038656 0.7038656] Fitting Results: (array([ 7.03865599e-01, -3.66516402e-09, 1.21671699e-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: [0.67096781 0.67125022 0.67140534] Fitting Results: (array([ 0.67167652, -0.08500817, 0.15860348]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.28058083 6.26816683 6.2584625 ] Fitting Results: (array([ 6.23704491, 8.30600319, -22.07881596]), 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: [0.7038656 0.7038656 0.7038656] Fitting Results: (array([ 7.03865599e-01, -2.01025239e-09, 2.35192147e-08]), 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: [0.67096781 0.67125022 0.67140534] Fitting Results: (array([ 0.6716596, -0.0634358, 0.3065815]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.28058083 6.26816683 6.2584625 ] Fitting Results: (array([ 6.23940023, 5.3029639 , -42.67848785]), 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: [0.7038656 0.7038656 0.7038656] Fitting Results: (array([ 7.03865599e-01, -1.46664275e-09, 6.27110673e-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: [0.67096781 0.67125022 0.67140534] Fitting Results: (array([ 0.6716487 , -0.05634965, 0.81746152]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.28058083 6.26816683 6.2584625 ] Fitting Results: (array([ 6.24091769, 4.3165178 , -113.79689154]), 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: [[0.7038655994291443, 0.7038655994346612], [0.7038655994315707], [0.7038655994391181], [0.7038655994378201], [0.7038655994369835]] Formation Energy Fits By Size: [[0.6715465147289075, 0.671618421066594], [0.67157813992827], [0.6716765175778369], [0.6716595980690153], [0.6716486974193034]] Relaxation Volume Fits By Size: [[6.255142298725983, 6.24513238697004], [6.250739829276594], [6.237044908597685], [6.239400233534377], [6.240917687283321]] [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" 0.7038655994346612 "source-unit" "eV" "source-std-uncert-value" 9.696445431473991e-06 } "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" 4.050002865493298 "source-unit" "angstrom" } "host-b" { "source-value" 4.050002865493298 "source-unit" "angstrom" } "host-c" { "source-value" 4.050002865493298 "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" 3.35998995229431 "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" 4.050002865493298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050002865493298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050002865493298 "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" 0.671618421066594 "source-unit" "eV" "source-std-uncert-value" 5.8900133043997804e-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" 4.050002865493298 "source-unit" "angstrom" } "host-b" { "source-value" 4.050002865493298 "source-unit" "angstrom" } "host-c" { "source-value" 4.050002865493298 "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" 3.35998995229431 "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" 4.050002865493298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050002865493298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050002865493298 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.24513238697004 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009453293309422421 } "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" 4.050002865493298 "source-unit" "angstrom" } "host-b" { "source-value" 4.050002865493298 "source-unit" "angstrom" } "host-c" { "source-value" 4.050002865493298 "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" ] } } ]