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: Ni fcc EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 [3.45246419311] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.80985677 0. 0. ] [ 0. 13.80985677 0. ] [ 0. 0. 13.80985677]] Unrelaxed Cell Vector: [13.80985677244, 0.0, 13.80985677244, 0.0, 0.0, 13.80985677244] Unrelaxed Cell Energy: -1152.341802 Energy of Unrelaxed Cell With Vacancy: -1152.341802 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:53:59 -1147.238397 0.1374 FIRE: 1 05:53:59 -1147.244510 0.1228 FIRE: 2 05:53:59 -1147.254185 0.0952 FIRE: 3 05:53:59 -1147.263464 0.0581 FIRE: 4 05:53:59 -1147.268823 0.0258 FIRE: 5 05:53:59 -1147.269183 0.0448 FIRE: 6 05:53:59 -1147.269344 0.0435 FIRE: 7 05:53:59 -1147.269645 0.0411 FIRE: 8 05:53:59 -1147.270051 0.0375 FIRE: 9 05:53:59 -1147.270513 0.0329 FIRE: 10 05:53:59 -1147.270975 0.0274 FIRE: 11 05:53:59 -1147.271384 0.0212 FIRE: 12 05:53:59 -1147.271696 0.0144 FIRE: 13 05:53:59 -1147.271896 0.0068 FIRE: 14 05:53:59 -1147.271942 0.0087 FIRE: 15 05:53:59 -1147.271945 0.0087 FIRE: 16 05:53:59 -1147.271951 0.0085 FIRE: 17 05:53:59 -1147.271959 0.0082 FIRE: 18 05:53:59 -1147.271970 0.0079 FIRE: 19 05:53:59 -1147.271983 0.0075 FIRE: 20 05:53:59 -1147.271997 0.0070 FIRE: 21 05:53:59 -1147.272012 0.0064 FIRE: 22 05:53:59 -1147.272029 0.0058 FIRE: 23 05:53:59 -1147.272047 0.0049 FIRE: 24 05:53:59 -1147.272066 0.0040 FIRE: 25 05:53:59 -1147.272085 0.0029 FIRE: 26 05:53:59 -1147.272100 0.0024 FIRE: 27 05:53:59 -1147.272112 0.0025 FIRE: 28 05:53:59 -1147.272119 0.0027 FIRE: 29 05:53:59 -1147.272121 0.0027 FIRE: 30 05:53:59 -1147.272121 0.0026 FIRE: 31 05:53:59 -1147.272122 0.0026 FIRE: 32 05:53:59 -1147.272123 0.0025 FIRE: 33 05:53:59 -1147.272124 0.0023 FIRE: 34 05:53:59 -1147.272126 0.0022 FIRE: 35 05:53:59 -1147.272127 0.0020 FIRE: 36 05:53:59 -1147.272129 0.0018 FIRE: 37 05:53:59 -1147.272130 0.0015 FIRE: 38 05:53:59 -1147.272132 0.0012 FIRE: 39 05:53:59 -1147.272133 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562408 Iterations: 249 Function evaluations: 501 Current VFE: 0.562408196445 Energy of Supercell: -1152.341802 Unrelaxed Cell Volume: 2633.70739444 Current Relaxed Cell Volume: 2630.25622753 Current Relaxation Volume: 3.45116691484 Current Cell: [[1.38038222e+01 0.00000000e+00 0.00000000e+00] [3.49856339e-05 1.38038217e+01 0.00000000e+00] [3.62235572e-05 3.76316304e-05 1.38038223e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:54:05 -1147.278059 0.0049 FIRE: 1 05:54:05 -1147.278062 0.0044 FIRE: 2 05:54:05 -1147.278067 0.0035 FIRE: 3 05:54:05 -1147.278071 0.0022 FIRE: 4 05:54:05 -1147.278074 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562393 Iterations: 158 Function evaluations: 340 Current VFE: 0.562393019401 Energy of Supercell: -1152.341802 Unrelaxed Cell Volume: 2633.70739444 Current Relaxed Cell Volume: 2630.2500487 Current Relaxation Volume: 3.45734574848 Current Cell: [[1.38038116e+01 0.00000000e+00 0.00000000e+00] [3.57497069e-05 1.38038110e+01 0.00000000e+00] [3.66330833e-05 3.74878689e-05 1.38038112e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 05:54:09 -1147.278074 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562393 Iterations: 185 Function evaluations: 392 Step Time Energy fmax FIRE: 0 05:54:13 -1147.278074 0.0008 FIRE: 1 05:54:13 -1147.278074 0.0007 FIRE: 2 05:54:13 -1147.278074 0.0006 FIRE: 3 05:54:13 -1147.278075 0.0005 FIRE: 4 05:54:13 -1147.278075 0.0003 FIRE: 5 05:54:13 -1147.278075 0.0002 FIRE: 6 05:54:13 -1147.278075 0.0001 FIRE: 7 05:54:13 -1147.278075 0.0001 FIRE: 8 05:54:13 -1147.278075 0.0001 FIRE: 9 05:54:13 -1147.278075 0.0001 FIRE: 10 05:54:13 -1147.278075 0.0001 FIRE: 11 05:54:13 -1147.278075 0.0001 FIRE: 12 05:54:13 -1147.278075 0.0001 FIRE: 13 05:54:13 -1147.278075 0.0000 FIRE: 14 05:54:13 -1147.278075 0.0000 FIRE: 15 05:54:13 -1147.278075 0.0000 FIRE: 16 05:54:13 -1147.278075 0.0000 FIRE: 17 05:54:13 -1147.278075 0.0000 FIRE: 18 05:54:13 -1147.278075 0.0000 FIRE: 19 05:54:13 -1147.278075 0.0000 Optimization terminated successfully. Current function value: 0.562392 Iterations: 334 Function evaluations: 644 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.562391658679 Vacancy Formation Energy (unrelaxed): 0.602070236426 Unrelaxed Cell Volume: 2633.70739444 Relaxed Cell Volume: 2630.2500487 Relaxation Volume: 3.45734574848 Relaxed Cell Vector: [13.803808902243713, 1.2472092634922658e-06, 13.80380900806933, 1.6245495923421505e-06, -3.602977840214437e-07, 13.803809432503492] Unrelaxed Cell Vector: [13.80985677244, 0.0, 13.80985677244, 0.0, 0.0, 13.80985677244] Relaxed Cell: [[ 1.38038089e+01 0.00000000e+00 0.00000000e+00] [ 1.24720926e-06 1.38038090e+01 0.00000000e+00] [ 1.62454959e-06 -3.60297784e-07 1.38038094e+01]] Unrelaxed Cell: [[13.80985677 0. 0. ] [ 0. 13.80985677 0. ] [ 0. 0. 13.80985677]] Supercell Size: 5 Unrelaxed Cell: [[17.26232097 0. 0. ] [ 0. 17.26232097 0. ] [ 0. 0. 17.26232097]] Unrelaxed Cell Vector: [17.26232096555, 0.0, 17.26232096555, 0.0, 0.0, 17.26232096555] Unrelaxed Cell Energy: -2250.66758203 Energy of Unrelaxed Cell With Vacancy: -2250.66758203 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:54:20 -2245.564177 0.1374 FIRE: 1 05:54:20 -2245.570305 0.1229 FIRE: 2 05:54:20 -2245.580023 0.0954 FIRE: 3 05:54:20 -2245.589411 0.0585 FIRE: 4 05:54:20 -2245.595017 0.0265 FIRE: 5 05:54:20 -2245.595838 0.0454 FIRE: 6 05:54:20 -2245.596017 0.0441 FIRE: 7 05:54:20 -2245.596354 0.0416 FIRE: 8 05:54:20 -2245.596810 0.0380 FIRE: 9 05:54:20 -2245.597333 0.0334 FIRE: 10 05:54:20 -2245.597865 0.0279 FIRE: 11 05:54:20 -2245.598350 0.0218 FIRE: 12 05:54:20 -2245.598744 0.0152 FIRE: 13 05:54:20 -2245.599041 0.0077 FIRE: 14 05:54:20 -2245.599205 0.0099 FIRE: 15 05:54:20 -2245.599248 0.0138 FIRE: 16 05:54:20 -2245.599258 0.0136 FIRE: 17 05:54:20 -2245.599277 0.0133 FIRE: 18 05:54:20 -2245.599304 0.0127 FIRE: 19 05:54:20 -2245.599338 0.0120 FIRE: 20 05:54:20 -2245.599377 0.0111 FIRE: 21 05:54:20 -2245.599419 0.0101 FIRE: 22 05:54:20 -2245.599462 0.0090 FIRE: 23 05:54:20 -2245.599508 0.0076 FIRE: 24 05:54:20 -2245.599555 0.0060 FIRE: 25 05:54:20 -2245.599598 0.0042 FIRE: 26 05:54:20 -2245.599633 0.0027 FIRE: 27 05:54:20 -2245.599655 0.0030 FIRE: 28 05:54:20 -2245.599666 0.0042 FIRE: 29 05:54:20 -2245.599669 0.0050 FIRE: 30 05:54:20 -2245.599671 0.0050 FIRE: 31 05:54:20 -2245.599674 0.0048 FIRE: 32 05:54:20 -2245.599677 0.0046 FIRE: 33 05:54:20 -2245.599682 0.0044 FIRE: 34 05:54:20 -2245.599687 0.0041 FIRE: 35 05:54:21 -2245.599693 0.0037 FIRE: 36 05:54:21 -2245.599699 0.0033 FIRE: 37 05:54:21 -2245.599705 0.0029 FIRE: 38 05:54:21 -2245.599712 0.0023 FIRE: 39 05:54:21 -2245.599717 0.0016 FIRE: 40 05:54:21 -2245.599721 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563489 Iterations: 345 Function evaluations: 649 Current VFE: 0.563488664922 Energy of Supercell: -2250.66758203 Unrelaxed Cell Volume: 5143.95975478 Current Relaxed Cell Volume: 5140.5113907 Current Relaxation Volume: 3.44836407874 Current Cell: [[1.72584628e+01 0.00000000e+00 0.00000000e+00] [1.29141985e-05 1.72584625e+01 0.00000000e+00] [3.64361249e-05 3.01020839e-05 1.72584628e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:54:33 -2245.602758 0.0029 FIRE: 1 05:54:33 -2245.602760 0.0026 FIRE: 2 05:54:33 -2245.602762 0.0021 FIRE: 3 05:54:33 -2245.602765 0.0014 FIRE: 4 05:54:33 -2245.602767 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563479 Iterations: 247 Function evaluations: 488 Current VFE: 0.563479401249 Energy of Supercell: -2250.66758203 Unrelaxed Cell Volume: 5143.95975478 Current Relaxed Cell Volume: 5140.50791259 Current Relaxation Volume: 3.45184219022 Current Cell: [[ 1.72584594e+01 0.00000000e+00 0.00000000e+00] [ 1.24786027e-05 1.72584583e+01 0.00000000e+00] [-5.91784215e-07 3.43046418e-07 1.72584588e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 05:54:44 -2245.602767 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563479 Iterations: 111 Function evaluations: 280 Step Time Energy fmax FIRE: 0 05:54:50 -2245.602767 0.0007 FIRE: 1 05:54:50 -2245.602768 0.0006 FIRE: 2 05:54:50 -2245.602768 0.0006 FIRE: 3 05:54:50 -2245.602769 0.0005 FIRE: 4 05:54:50 -2245.602770 0.0003 FIRE: 5 05:54:50 -2245.602770 0.0002 FIRE: 6 05:54:50 -2245.602771 0.0002 FIRE: 7 05:54:50 -2245.602771 0.0001 FIRE: 8 05:54:50 -2245.602771 0.0002 FIRE: 9 05:54:50 -2245.602771 0.0002 FIRE: 10 05:54:50 -2245.602771 0.0002 FIRE: 11 05:54:50 -2245.602771 0.0002 FIRE: 12 05:54:50 -2245.602771 0.0002 FIRE: 13 05:54:50 -2245.602771 0.0001 FIRE: 14 05:54:50 -2245.602771 0.0001 FIRE: 15 05:54:50 -2245.602771 0.0001 FIRE: 16 05:54:50 -2245.602771 0.0001 FIRE: 17 05:54:50 -2245.602771 0.0000 FIRE: 18 05:54:50 -2245.602771 0.0000 FIRE: 19 05:54:50 -2245.602771 0.0000 Optimization terminated successfully. Current function value: 0.563476 Iterations: 193 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.563475844429 Vacancy Formation Energy (unrelaxed): 0.602070236427 Unrelaxed Cell Volume: 5143.95975478 Relaxed Cell Volume: 5140.50791259 Relaxation Volume: 3.45184219022 Relaxed Cell Vector: [17.258457079492295, 1.1967529788205472e-05, 17.258458091107308, -6.083263944359721e-07, 3.5302812439593047e-07, 17.258457274317752] Unrelaxed Cell Vector: [17.26232096555, 0.0, 17.26232096555, 0.0, 0.0, 17.26232096555] Relaxed Cell: [[ 1.72584571e+01 0.00000000e+00 0.00000000e+00] [ 1.19675298e-05 1.72584581e+01 0.00000000e+00] [-6.08326394e-07 3.53028124e-07 1.72584573e+01]] Unrelaxed Cell: [[17.26232097 0. 0. ] [ 0. 17.26232097 0. ] [ 0. 0. 17.26232097]] Supercell Size: 6 Unrelaxed Cell: [[20.71478516 0. 0. ] [ 0. 20.71478516 0. ] [ 0. 0. 20.71478516]] Unrelaxed Cell Vector: [20.71478515866, 0.0, 20.71478515866, 0.0, 0.0, 20.71478515866] Unrelaxed Cell Energy: -3889.15358175 Energy of Unrelaxed Cell With Vacancy: -3889.15358175 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:54:59 -3884.050176 0.1374 FIRE: 1 05:54:59 -3884.056305 0.1229 FIRE: 2 05:54:59 -3884.066027 0.0954 FIRE: 3 05:54:59 -3884.075434 0.0586 FIRE: 4 05:54:59 -3884.081093 0.0266 FIRE: 5 05:54:59 -3884.082032 0.0455 FIRE: 6 05:54:59 -3884.082218 0.0442 FIRE: 7 05:54:59 -3884.082569 0.0418 FIRE: 8 05:54:59 -3884.083045 0.0382 FIRE: 9 05:54:59 -3884.083593 0.0336 FIRE: 10 05:54:59 -3884.084156 0.0281 FIRE: 11 05:54:59 -3884.084678 0.0220 FIRE: 12 05:54:59 -3884.085114 0.0155 FIRE: 13 05:54:59 -3884.085465 0.0081 FIRE: 14 05:54:59 -3884.085697 0.0102 FIRE: 15 05:54:59 -3884.085821 0.0142 FIRE: 16 05:54:59 -3884.085895 0.0164 FIRE: 17 05:54:59 -3884.085985 0.0161 FIRE: 18 05:54:59 -3884.086123 0.0167 FIRE: 19 05:54:59 -3884.086260 0.0144 FIRE: 20 05:54:59 -3884.086281 0.0091 FIRE: 21 05:54:59 -3884.086291 0.0089 FIRE: 22 05:54:59 -3884.086309 0.0084 FIRE: 23 05:54:59 -3884.086335 0.0078 FIRE: 24 05:54:59 -3884.086366 0.0071 FIRE: 25 05:54:59 -3884.086399 0.0061 FIRE: 26 05:54:59 -3884.086433 0.0051 FIRE: 27 05:54:59 -3884.086464 0.0040 FIRE: 28 05:54:59 -3884.086495 0.0027 FIRE: 29 05:54:59 -3884.086521 0.0021 FIRE: 30 05:54:59 -3884.086540 0.0020 FIRE: 31 05:54:59 -3884.086551 0.0017 FIRE: 32 05:54:59 -3884.086553 0.0024 FIRE: 33 05:54:59 -3884.086554 0.0023 FIRE: 34 05:54:59 -3884.086555 0.0023 FIRE: 35 05:54:59 -3884.086556 0.0021 FIRE: 36 05:54:59 -3884.086558 0.0019 FIRE: 37 05:54:59 -3884.086560 0.0017 FIRE: 38 05:54:59 -3884.086562 0.0015 FIRE: 39 05:54:59 -3884.086563 0.0012 FIRE: 40 05:54:59 -3884.086565 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563922 Iterations: 357 Function evaluations: 655 Current VFE: 0.563922417489 Energy of Supercell: -3889.15358175 Unrelaxed Cell Volume: 8888.76245625 Current Relaxed Cell Volume: 8885.31614503 Current Relaxation Volume: 3.44631121854 Current Cell: [[2.07121091e+01 0.00000000e+00 0.00000000e+00] [2.49042753e-05 2.07121105e+01 0.00000000e+00] [3.59692530e-05 2.77399515e-05 2.07121034e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:55:20 -3884.088324 0.0021 FIRE: 1 05:55:20 -3884.088325 0.0019 FIRE: 2 05:55:20 -3884.088327 0.0015 FIRE: 3 05:55:20 -3884.088328 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563918 Iterations: 173 Function evaluations: 375 Current VFE: 0.563918464036 Energy of Supercell: -3889.15358175 Unrelaxed Cell Volume: 8888.76245625 Current Relaxed Cell Volume: 8885.31329686 Current Relaxation Volume: 3.44915939592 Current Cell: [[2.07121039e+01 0.00000000e+00 0.00000000e+00] [3.51172311e-05 2.07121063e+01 0.00000000e+00] [1.67926538e-05 2.11238005e-05 2.07121062e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 05:55:30 -3884.088328 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.563918 Iterations: 213 Function evaluations: 434 Step Time Energy fmax FIRE: 0 05:55:42 -3884.088328 0.0010 FIRE: 1 05:55:42 -3884.088328 0.0009 FIRE: 2 05:55:42 -3884.088329 0.0007 FIRE: 3 05:55:42 -3884.088329 0.0005 FIRE: 4 05:55:42 -3884.088330 0.0002 FIRE: 5 05:55:42 -3884.088330 0.0001 FIRE: 6 05:55:42 -3884.088330 0.0003 FIRE: 7 05:55:42 -3884.088330 0.0004 FIRE: 8 05:55:42 -3884.088330 0.0004 FIRE: 9 05:55:42 -3884.088330 0.0004 FIRE: 10 05:55:42 -3884.088330 0.0003 FIRE: 11 05:55:42 -3884.088330 0.0003 FIRE: 12 05:55:42 -3884.088330 0.0003 FIRE: 13 05:55:42 -3884.088331 0.0002 FIRE: 14 05:55:42 -3884.088331 0.0002 FIRE: 15 05:55:42 -3884.088331 0.0001 FIRE: 16 05:55:42 -3884.088331 0.0000 FIRE: 17 05:55:42 -3884.088331 0.0001 FIRE: 18 05:55:42 -3884.088331 0.0001 FIRE: 19 05:55:42 -3884.088331 0.0001 Optimization terminated successfully. Current function value: 0.563916 Iterations: 271 Function evaluations: 549 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.563916031409 Vacancy Formation Energy (unrelaxed): 0.60207023661 Unrelaxed Cell Volume: 8888.76245625 Relaxed Cell Volume: 8885.31329686 Relaxation Volume: 3.44915939592 Relaxed Cell Vector: [20.712106970517134, -2.3037398001919504e-06, 20.7121008512132, 1.754511002595007e-05, 1.7316487855026628e-05, 20.712104797484272] Unrelaxed Cell Vector: [20.71478515866, 0.0, 20.71478515866, 0.0, 0.0, 20.71478515866] Relaxed Cell: [[ 2.07121070e+01 0.00000000e+00 0.00000000e+00] [-2.30373980e-06 2.07121009e+01 0.00000000e+00] [ 1.75451100e-05 1.73164879e-05 2.07121048e+01]] Unrelaxed Cell: [[20.71478516 0. 0. ] [ 0. 20.71478516 0. ] [ 0. 0. 20.71478516]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.602070236426016, 0.6020702364266981, 0.6020702366099613] Formation Energy By Size: [0.5623916586785072, 0.5634758444289218, 0.5639160314094624] Relaxation Volume By Size: [3.457345748476655, 3.451842190215757, 3.449159395921015] [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: [0.60207024 0.60207024] Fitting Results: (array([ 6.02070236e-01, -8.94489426e-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: [0.56239166 0.56347584] Fitting Results: (array([ 0.56461335, -0.1421883 ]), 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: [3.45734575 3.45184219] Fitting Results: (array([3.44606797, 0.72177813]), 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: [0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -5.43748054e-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: [0.56347584 0.56391603] Fitting Results: (array([ 0.56452068, -0.13060493]), 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: [3.45184219 3.4491594 ] Fitting Results: (array([3.44547424, 0.79599391]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -1.38941097e-08]), array([1.02220278e-20]), 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: [0.56239166 0.56347584 0.56391603] Fitting Results: (array([ 0.56457259, -0.13924267]), array([4.65416478e-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: [3.45734575 3.45184219 3.4491594 ] Fitting Results: (array([3.44580684, 0.74065105]), array([1.9105774e-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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -2.89813491e-07, 9.57895159e-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: [0.56239166 0.56347584 0.56391603] Fitting Results: (array([ 0.56444581, -0.08036718, -0.20439503]), 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: [3.45734575 3.45184219 3.4491594 ] Fitting Results: (array([ 3.44499454, 1.11787217, -1.3095792 ]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -1.59525852e-07, 1.85161727e-06]), 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: [0.56239166 0.56347584 0.56391603] Fitting Results: (array([ 0.56446762, -0.10816787, -0.39509685]), 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: [3.45734575 3.45184219 3.4491594 ] Fitting Results: (array([ 3.44513424, 0.9397504 , -2.53142469]), 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: [0.60207024 0.60207024 0.60207024] Fitting Results: (array([ 6.02070237e-01, -1.16728632e-07, 4.93710767e-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: [0.56239166 0.56347584 0.56391603] Fitting Results: (array([ 0.56448167, -0.11729991, -1.05347673]), 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: [3.45734575 3.45184219 3.4491594 ] Fitting Results: (array([ 3.44522425, 0.8812405 , -6.7497298 ]), 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([0.6020702364274133, 0.6020702368616966]) list([0.602070236618416]) list([0.6020702372125738]) list([0.6020702371103875]) list([0.602070237044552])] Formation Energy Fits By Size: [list([0.5646133507900123, 0.5645206838552599]) list([0.5645725948513824]) list([0.5644458138814867]) list([0.5644676183436589]) list([0.5644816661985221])] Relaxation Volume Fits By Size: [list([3.44606796515514, 3.4454742389227446]) list([3.4458068378182416]) list([3.4449945395826607]) list([3.4451342429321836]) list([3.4452242489301534])] [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" 0.6020702368616966 "source-unit" "eV" "source-std-uncert-value" 2.4326264136316704e-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" 3.45246419311 "source-unit" "angstrom" } "host-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "host-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.501335164057087 "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" 3.45246419311 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } } { "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" 0.5645206838552599 "source-unit" "eV" "source-std-uncert-value" 7.490948300407263e-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" 3.45246419311 "source-unit" "angstrom" } "host-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "host-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.501335164057087 "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" 3.45246419311 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.4454742389227446 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0016727495265158382 } "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" 3.45246419311 "source-unit" "angstrom" } "host-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "host-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } } ]