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: Cu fcc EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 [3.6149250865] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45970035 0. 0. ] [ 0. 14.45970035 0. ] [ 0. 0. 14.45970035]] Unrelaxed Cell Vector: [14.459700346, 0.0, 14.459700346, 0.0, 0.0, 14.459700346] Unrelaxed Cell Energy: -906.295892535 Energy of Unrelaxed Cell With Vacancy: -906.295892535 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:12:11 -901.446497 0.1665 FIRE: 1 20:12:11 -901.449940 0.1554 FIRE: 2 20:12:11 -901.455970 0.1340 FIRE: 3 20:12:11 -901.463131 0.1041 FIRE: 4 20:12:11 -901.469813 0.0679 FIRE: 5 20:12:11 -901.474741 0.0344 FIRE: 6 20:12:11 -901.477405 0.0315 FIRE: 7 20:12:11 -901.478203 0.0367 FIRE: 8 20:12:11 -901.478317 0.0357 FIRE: 9 20:12:11 -901.478536 0.0338 FIRE: 10 20:12:11 -901.478842 0.0309 FIRE: 11 20:12:11 -901.479210 0.0271 FIRE: 12 20:12:11 -901.479612 0.0227 FIRE: 13 20:12:11 -901.480016 0.0176 FIRE: 14 20:12:11 -901.480396 0.0121 FIRE: 15 20:12:11 -901.480759 0.0101 FIRE: 16 20:12:11 -901.481069 0.0099 FIRE: 17 20:12:11 -901.481298 0.0093 FIRE: 18 20:12:11 -901.481441 0.0149 FIRE: 19 20:12:11 -901.481530 0.0196 FIRE: 20 20:12:11 -901.481609 0.0217 FIRE: 21 20:12:11 -901.481710 0.0207 FIRE: 22 20:12:11 -901.481826 0.0163 FIRE: 23 20:12:11 -901.481902 0.0088 FIRE: 24 20:12:11 -901.481914 0.0085 FIRE: 25 20:12:11 -901.481937 0.0081 FIRE: 26 20:12:11 -901.481967 0.0074 FIRE: 27 20:12:11 -901.482004 0.0065 FIRE: 28 20:12:11 -901.482041 0.0054 FIRE: 29 20:12:11 -901.482077 0.0042 FIRE: 30 20:12:11 -901.482108 0.0029 FIRE: 31 20:12:11 -901.482133 0.0020 FIRE: 32 20:12:11 -901.482146 0.0012 FIRE: 33 20:12:11 -901.482147 0.0023 FIRE: 34 20:12:11 -901.482147 0.0023 FIRE: 35 20:12:11 -901.482148 0.0022 FIRE: 36 20:12:11 -901.482148 0.0022 FIRE: 37 20:12:11 -901.482149 0.0021 FIRE: 38 20:12:11 -901.482150 0.0020 FIRE: 39 20:12:11 -901.482152 0.0019 FIRE: 40 20:12:11 -901.482153 0.0017 FIRE: 41 20:12:11 -901.482154 0.0016 FIRE: 42 20:12:11 -901.482156 0.0013 FIRE: 43 20:12:11 -901.482157 0.0011 FIRE: 44 20:12:11 -901.482159 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271739 Iterations: 340 Function evaluations: 636 Current VFE: 1.27173907379 Energy of Supercell: -906.295892535 Unrelaxed Cell Volume: 3023.27657449 Current Relaxed Cell Volume: 3019.74507446 Current Relaxation Volume: 3.53150002976 Current Cell: [[1.44540656e+01 0.00000000e+00 0.00000000e+00] [3.57643335e-05 1.44540675e+01 0.00000000e+00] [3.61118124e-05 3.98974912e-05 1.44540709e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:12:18 -901.483935 0.0010 FIRE: 1 20:12:18 -901.483935 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271739 Iterations: 227 Function evaluations: 448 Current VFE: 1.27173875283 Energy of Supercell: -906.295892535 Unrelaxed Cell Volume: 3023.27657449 Current Relaxed Cell Volume: 3019.74457068 Current Relaxation Volume: 3.5320038076 Current Cell: [[ 1.44540675e+01 0.00000000e+00 0.00000000e+00] [-9.93355295e-07 1.44540664e+01 0.00000000e+00] [ 2.72070048e-06 3.68495160e-07 1.44540678e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:12:23 -901.483935 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271739 Iterations: 125 Function evaluations: 294 Step Time Energy fmax FIRE: 0 20:12:25 -901.483935 0.0009 FIRE: 1 20:12:25 -901.483936 0.0008 FIRE: 2 20:12:25 -901.483936 0.0007 FIRE: 3 20:12:25 -901.483937 0.0004 FIRE: 4 20:12:25 -901.483937 0.0004 FIRE: 5 20:12:25 -901.483938 0.0003 FIRE: 6 20:12:25 -901.483938 0.0004 FIRE: 7 20:12:25 -901.483938 0.0005 FIRE: 8 20:12:25 -901.483938 0.0005 FIRE: 9 20:12:25 -901.483938 0.0005 FIRE: 10 20:12:25 -901.483938 0.0005 FIRE: 11 20:12:25 -901.483938 0.0004 FIRE: 12 20:12:25 -901.483938 0.0004 FIRE: 13 20:12:25 -901.483938 0.0003 FIRE: 14 20:12:25 -901.483938 0.0003 FIRE: 15 20:12:25 -901.483938 0.0002 FIRE: 16 20:12:25 -901.483938 0.0001 FIRE: 17 20:12:25 -901.483938 0.0001 FIRE: 18 20:12:25 -901.483938 0.0001 FIRE: 19 20:12:25 -901.483938 0.0001 Optimization terminated successfully. Current function value: 1.271736 Iterations: 194 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.27173591807 Vacancy Formation Energy (unrelaxed): 1.30917749599 Unrelaxed Cell Volume: 3023.27657449 Relaxed Cell Volume: 3019.74457068 Relaxation Volume: 3.5320038076 Relaxed Cell Vector: [14.45406506935402, -1.020358464248149e-06, 14.454065049231996, 2.7251628963479567e-06, 3.79355501378988e-07, 14.454065768071349] Unrelaxed Cell Vector: [14.459700346, 0.0, 14.459700346, 0.0, 0.0, 14.459700346] Relaxed Cell: [[ 1.44540651e+01 0.00000000e+00 0.00000000e+00] [-1.02035846e-06 1.44540650e+01 0.00000000e+00] [ 2.72516290e-06 3.79355501e-07 1.44540658e+01]] Unrelaxed Cell: [[14.45970035 0. 0. ] [ 0. 14.45970035 0. ] [ 0. 0. 14.45970035]] Supercell Size: 5 Unrelaxed Cell: [[18.07462543 0. 0. ] [ 0. 18.07462543 0. ] [ 0. 0. 18.07462543]] Unrelaxed Cell Vector: [18.0746254325, 0.0, 18.0746254325, 0.0, 0.0, 18.0746254325] Unrelaxed Cell Energy: -1770.10916511 Energy of Unrelaxed Cell With Vacancy: -1770.10916511 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:12:29 -1765.259769 0.1665 FIRE: 1 20:12:29 -1765.263213 0.1554 FIRE: 2 20:12:29 -1765.269243 0.1340 FIRE: 3 20:12:29 -1765.276404 0.1041 FIRE: 4 20:12:29 -1765.283087 0.0679 FIRE: 5 20:12:29 -1765.288017 0.0345 FIRE: 6 20:12:29 -1765.290686 0.0315 FIRE: 7 20:12:29 -1765.291493 0.0367 FIRE: 8 20:12:29 -1765.291608 0.0357 FIRE: 9 20:12:29 -1765.291828 0.0337 FIRE: 10 20:12:29 -1765.292136 0.0309 FIRE: 11 20:12:29 -1765.292507 0.0271 FIRE: 12 20:12:29 -1765.292912 0.0227 FIRE: 13 20:12:29 -1765.293322 0.0176 FIRE: 14 20:12:29 -1765.293708 0.0122 FIRE: 15 20:12:29 -1765.294081 0.0102 FIRE: 16 20:12:29 -1765.294405 0.0099 FIRE: 17 20:12:29 -1765.294656 0.0094 FIRE: 18 20:12:29 -1765.294833 0.0150 FIRE: 19 20:12:30 -1765.294972 0.0197 FIRE: 20 20:12:30 -1765.295122 0.0219 FIRE: 21 20:12:30 -1765.295321 0.0211 FIRE: 22 20:12:30 -1765.295559 0.0168 FIRE: 23 20:12:30 -1765.295770 0.0092 FIRE: 24 20:12:30 -1765.295861 0.0049 FIRE: 25 20:12:30 -1765.295871 0.0047 FIRE: 26 20:12:30 -1765.295890 0.0044 FIRE: 27 20:12:30 -1765.295915 0.0039 FIRE: 28 20:12:30 -1765.295944 0.0033 FIRE: 29 20:12:30 -1765.295971 0.0027 FIRE: 30 20:12:30 -1765.295996 0.0022 FIRE: 31 20:12:30 -1765.296015 0.0016 FIRE: 32 20:12:30 -1765.296028 0.0016 FIRE: 33 20:12:30 -1765.296037 0.0021 FIRE: 34 20:12:30 -1765.296040 0.0022 FIRE: 35 20:12:30 -1765.296041 0.0022 FIRE: 36 20:12:30 -1765.296042 0.0021 FIRE: 37 20:12:30 -1765.296043 0.0020 FIRE: 38 20:12:30 -1765.296045 0.0018 FIRE: 39 20:12:30 -1765.296047 0.0016 FIRE: 40 20:12:30 -1765.296049 0.0013 FIRE: 41 20:12:30 -1765.296051 0.0011 FIRE: 42 20:12:30 -1765.296053 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271983 Iterations: 369 Function evaluations: 674 Current VFE: 1.27198286075 Energy of Supercell: -1770.10916511 Unrelaxed Cell Volume: 5904.83705956 Current Relaxed Cell Volume: 5901.30485089 Current Relaxation Volume: 3.53220866827 Current Cell: [[ 1.80710212e+01 0.00000000e+00 0.00000000e+00] [-4.16924357e-06 1.80710201e+01 0.00000000e+00] [ 1.40537347e-05 1.99910996e-05 1.80710207e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:12:41 -1765.296964 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.271983 Iterations: 193 Function evaluations: 391 Step Time Energy fmax FIRE: 0 20:12:47 -1765.296964 0.0008 FIRE: 1 20:12:47 -1765.296964 0.0008 FIRE: 2 20:12:47 -1765.296965 0.0006 FIRE: 3 20:12:47 -1765.296966 0.0004 FIRE: 4 20:12:47 -1765.296967 0.0002 FIRE: 5 20:12:47 -1765.296968 0.0003 FIRE: 6 20:12:47 -1765.296968 0.0004 FIRE: 7 20:12:47 -1765.296968 0.0004 FIRE: 8 20:12:47 -1765.296969 0.0004 FIRE: 9 20:12:47 -1765.296969 0.0003 FIRE: 10 20:12:47 -1765.296970 0.0002 FIRE: 11 20:12:47 -1765.296970 0.0004 FIRE: 12 20:12:47 -1765.296970 0.0004 FIRE: 13 20:12:47 -1765.296970 0.0003 FIRE: 14 20:12:47 -1765.296970 0.0003 FIRE: 15 20:12:47 -1765.296970 0.0002 FIRE: 16 20:12:47 -1765.296970 0.0002 FIRE: 17 20:12:47 -1765.296970 0.0001 FIRE: 18 20:12:47 -1765.296970 0.0001 FIRE: 19 20:12:47 -1765.296970 0.0001 Optimization terminated successfully. Current function value: 1.271977 Iterations: 217 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.27197690214 Vacancy Formation Energy (unrelaxed): 1.30917749599 Unrelaxed Cell Volume: 5904.83705956 Relaxed Cell Volume: 5901.30485089 Relaxation Volume: 3.53220866827 Relaxed Cell Vector: [18.071020215794384, -5.655099721834185e-06, 18.07102117749973, 1.5276029362353844e-05, 2.3290373571466705e-06, 18.071021855174337] Unrelaxed Cell Vector: [18.0746254325, 0.0, 18.0746254325, 0.0, 0.0, 18.0746254325] Relaxed Cell: [[ 1.80710202e+01 0.00000000e+00 0.00000000e+00] [-5.65509972e-06 1.80710212e+01 0.00000000e+00] [ 1.52760294e-05 2.32903736e-06 1.80710219e+01]] Unrelaxed Cell: [[18.07462543 0. 0. ] [ 0. 18.07462543 0. ] [ 0. 0. 18.07462543]] Supercell Size: 6 Unrelaxed Cell: [[21.68955052 0. 0. ] [ 0. 21.68955052 0. ] [ 0. 0. 21.68955052]] Unrelaxed Cell Vector: [21.689550519, 0.0, 21.689550519, 0.0, 0.0, 21.689550519] Unrelaxed Cell Energy: -3058.7486373 Energy of Unrelaxed Cell With Vacancy: -3058.7486373 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:12:54 -3053.899241 0.1665 FIRE: 1 20:12:54 -3053.902685 0.1554 FIRE: 2 20:12:54 -3053.908715 0.1340 FIRE: 3 20:12:54 -3053.915876 0.1041 FIRE: 4 20:12:54 -3053.922559 0.0679 FIRE: 5 20:12:54 -3053.927489 0.0345 FIRE: 6 20:12:54 -3053.930158 0.0315 FIRE: 7 20:12:54 -3053.930965 0.0367 FIRE: 8 20:12:54 -3053.931080 0.0357 FIRE: 9 20:12:54 -3053.931301 0.0337 FIRE: 10 20:12:54 -3053.931609 0.0309 FIRE: 11 20:12:54 -3053.931980 0.0271 FIRE: 12 20:12:55 -3053.932386 0.0227 FIRE: 13 20:12:55 -3053.932795 0.0176 FIRE: 14 20:12:55 -3053.933182 0.0122 FIRE: 15 20:12:55 -3053.933555 0.0102 FIRE: 16 20:12:55 -3053.933881 0.0100 FIRE: 17 20:12:55 -3053.934134 0.0094 FIRE: 18 20:12:55 -3053.934314 0.0150 FIRE: 19 20:12:55 -3053.934458 0.0197 FIRE: 20 20:12:55 -3053.934617 0.0220 FIRE: 21 20:12:55 -3053.934830 0.0211 FIRE: 22 20:12:55 -3053.935090 0.0169 FIRE: 23 20:12:55 -3053.935334 0.0093 FIRE: 24 20:12:55 -3053.935474 0.0049 FIRE: 25 20:12:55 -3053.935475 0.0095 FIRE: 26 20:12:55 -3053.935493 0.0091 FIRE: 27 20:12:55 -3053.935526 0.0082 FIRE: 28 20:12:55 -3053.935568 0.0069 FIRE: 29 20:12:55 -3053.935613 0.0053 FIRE: 30 20:12:55 -3053.935654 0.0035 FIRE: 31 20:12:55 -3053.935687 0.0016 FIRE: 32 20:12:55 -3053.935709 0.0023 FIRE: 33 20:12:55 -3053.935726 0.0030 FIRE: 34 20:12:55 -3053.935739 0.0034 FIRE: 35 20:12:55 -3053.935754 0.0032 FIRE: 36 20:12:55 -3053.935769 0.0029 FIRE: 37 20:12:55 -3053.935782 0.0019 FIRE: 38 20:12:55 -3053.935781 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272112 Iterations: 381 Function evaluations: 694 Current VFE: 1.27211205528 Energy of Supercell: -3058.7486373 Unrelaxed Cell Volume: 10203.5584389 Current Relaxed Cell Volume: 10200.0332815 Current Relaxation Volume: 3.52515737602 Current Cell: [[ 2.16870502e+01 0.00000000e+00 0.00000000e+00] [ 1.66662742e-05 2.16870545e+01 0.00000000e+00] [-5.53297137e-06 -1.56435966e-05 2.16870526e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:13:11 -3053.936307 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.272112 Iterations: 127 Function evaluations: 306 Step Time Energy fmax FIRE: 0 20:13:23 -3053.936307 0.0010 FIRE: 1 20:13:23 -3053.936309 0.0009 FIRE: 2 20:13:23 -3053.936312 0.0009 FIRE: 3 20:13:23 -3053.936315 0.0008 FIRE: 4 20:13:23 -3053.936319 0.0006 FIRE: 5 20:13:23 -3053.936322 0.0006 FIRE: 6 20:13:23 -3053.936324 0.0005 FIRE: 7 20:13:23 -3053.936326 0.0004 FIRE: 8 20:13:23 -3053.936327 0.0003 FIRE: 9 20:13:23 -3053.936327 0.0003 FIRE: 10 20:13:23 -3053.936327 0.0003 FIRE: 11 20:13:23 -3053.936327 0.0003 FIRE: 12 20:13:23 -3053.936328 0.0002 FIRE: 13 20:13:23 -3053.936328 0.0002 FIRE: 14 20:13:23 -3053.936328 0.0002 FIRE: 15 20:13:23 -3053.936328 0.0002 FIRE: 16 20:13:23 -3053.936328 0.0002 FIRE: 17 20:13:23 -3053.936329 0.0001 FIRE: 18 20:13:23 -3053.936329 0.0001 FIRE: 19 20:13:23 -3053.936329 0.0001 Optimization terminated successfully. Current function value: 1.272090 Iterations: 181 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.27209005306 Vacancy Formation Energy (unrelaxed): 1.30917749598 Unrelaxed Cell Volume: 10203.5584389 Relaxed Cell Volume: 10200.0332815 Relaxation Volume: 3.52515737602 Relaxed Cell Vector: [21.687048104883228, 1.631642334627306e-05, 21.687048003364005, -5.62890200052285e-06, -1.596130708129426e-05, 21.6870467275254] Unrelaxed Cell Vector: [21.689550519, 0.0, 21.689550519, 0.0, 0.0, 21.689550519] Relaxed Cell: [[ 2.16870481e+01 0.00000000e+00 0.00000000e+00] [ 1.63164233e-05 2.16870480e+01 0.00000000e+00] [-5.62890200e-06 -1.59613071e-05 2.16870467e+01]] Unrelaxed Cell: [[21.68955052 0. 0. ] [ 0. 21.68955052 0. ] [ 0. 0. 21.68955052]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3091774959884788, 1.3091774959905251, 1.3091774959816576] Formation Energy By Size: [1.271735918069453, 1.2719769021398406, 1.2720900530612198] Relaxation Volume By Size: [3.5320038076006313, 3.532208668266321, 3.525157376016068] [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: [1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, -2.68388006e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.27173592 1.2719769 ] Fitting Results: (array([ 1.27222974, -0.03160447]), 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: [3.53200381 3.53220867] Fitting Results: (array([ 3.5324236 , -0.02686697]), 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: [1.3091775 1.3091775] Fitting Results: (array([1.30917750e+00, 2.63103671e-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: [1.2719769 1.27209005] Fitting Results: (array([ 1.27224548, -0.03357225]), 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: [3.53220867 3.52515738] Fitting Results: (array([3.51547154, 2.09214166]), 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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([1.30917750e+00, 4.68951843e-10]), array([2.91600008e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.27223666, -0.03210487]), array([1.34315647e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.53200381 3.53220867 3.52515738] Fitting Results: (array([3.5249679 , 0.51199255]), array([1.55753418e-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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, 1.52058962e-08, -5.11614938e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.2722582 , -0.04210664, 0.03472264]), 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: [3.53200381 3.53220867 3.52515738] Fitting Results: (array([ 3.50177516, 11.28240838, -37.39110008]), 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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, 8.24719083e-09, -9.88954840e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.27225449, -0.03738386, 0.06711908]), 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: [3.53200381 3.53220867 3.52515738] Fitting Results: (array([ 3.50576397, 6.19667629, -72.27722781]), 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: [1.3091775 1.3091775 1.3091775] Fitting Results: (array([ 1.30917750e+00, 5.96137730e-09, -2.63692535e-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: [1.27173592 1.2719769 1.27209005] Fitting Results: (array([ 1.27225211, -0.03583251, 0.1789647 ]), 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: [3.53200381 3.53220867 3.52515738] Fitting Results: (array([ 3.50833382, 4.52610188, -192.71825849]), 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([1.3091774959926714, 1.3091774959694769]) list([1.3091774959824702]) list([1.309177495950737]) list([1.3091774959561946]) list([1.30917749595971])] Formation Energy Fits By Size: [list([1.2722297378858203, 1.2722454801510263]) list([1.2722366615074594]) list([1.2722581990672859]) list([1.2722544949237626]) list([1.272252108473218])] Relaxation Volume Fits By Size: [list([3.5324236040467154, 3.5154715350129746]) list([3.5249678973587235]) list([3.501775161356572]) list([3.5057639708383275]) list([3.5083338217356066])] [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" 1.3091774959694769 "source-unit" "eV" "source-std-uncert-value" 2.2002215700930513e-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" 3.6149250865 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149250865 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149250865 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540218330215417 "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" 3.6149250865 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6149250865 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6149250865 "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" [ "Cu" ] } } { "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" 1.2722454801510263 "source-unit" "eV" "source-std-uncert-value" 2.5413939611303774e-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" 3.6149250865 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149250865 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149250865 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540218330215417 "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" 3.6149250865 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6149250865 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6149250865 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5154715350129746 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015297001081291622 } "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" 3.6149250865 "source-unit" "angstrom" } "host-b" { "source-value" 3.6149250865 "source-unit" "angstrom" } "host-c" { "source-value" 3.6149250865 "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" [ "Cu" ] } } ]