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_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_002 [3.52401050925] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09604204 0. 0. ] [ 0. 14.09604204 0. ] [ 0. 0. 14.09604204]] Unrelaxed Cell Vector: [14.096042037, 0.0, 14.096042037, 0.0, 0.0, 14.096042037] Unrelaxed Cell Energy: -1159.14097192 Energy of Unrelaxed Cell With Vacancy: -1159.14097192 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:07:38 -1152.856517 0.3940 FIRE: 1 18:07:38 -1152.875706 0.3471 FIRE: 2 18:07:38 -1152.904798 0.2592 FIRE: 3 18:07:38 -1152.930293 0.1418 FIRE: 4 18:07:38 -1152.941997 0.0743 FIRE: 5 18:07:38 -1152.939914 0.1003 FIRE: 6 18:07:38 -1152.940702 0.0960 FIRE: 7 18:07:38 -1152.942156 0.0877 FIRE: 8 18:07:38 -1152.944054 0.0755 FIRE: 9 18:07:38 -1152.946106 0.0601 FIRE: 10 18:07:38 -1152.948010 0.0421 FIRE: 11 18:07:38 -1152.949498 0.0258 FIRE: 12 18:07:38 -1152.950395 0.0139 FIRE: 13 18:07:38 -1152.950682 0.0196 FIRE: 14 18:07:38 -1152.950696 0.0194 FIRE: 15 18:07:38 -1152.950722 0.0190 FIRE: 16 18:07:38 -1152.950760 0.0185 FIRE: 17 18:07:38 -1152.950809 0.0178 FIRE: 18 18:07:38 -1152.950868 0.0169 FIRE: 19 18:07:38 -1152.950933 0.0159 FIRE: 20 18:07:38 -1152.951003 0.0147 FIRE: 21 18:07:38 -1152.951085 0.0133 FIRE: 22 18:07:38 -1152.951176 0.0116 FIRE: 23 18:07:38 -1152.951274 0.0097 FIRE: 24 18:07:38 -1152.951377 0.0075 FIRE: 25 18:07:38 -1152.951478 0.0077 FIRE: 26 18:07:38 -1152.951577 0.0083 FIRE: 27 18:07:38 -1152.951672 0.0084 FIRE: 28 18:07:38 -1152.951765 0.0083 FIRE: 29 18:07:38 -1152.951856 0.0076 FIRE: 30 18:07:38 -1152.951940 0.0058 FIRE: 31 18:07:38 -1152.952001 0.0029 FIRE: 32 18:07:38 -1152.952013 0.0021 FIRE: 33 18:07:38 -1152.952013 0.0021 FIRE: 34 18:07:38 -1152.952015 0.0020 FIRE: 35 18:07:38 -1152.952017 0.0019 FIRE: 36 18:07:38 -1152.952019 0.0018 FIRE: 37 18:07:38 -1152.952022 0.0017 FIRE: 38 18:07:38 -1152.952025 0.0016 FIRE: 39 18:07:38 -1152.952028 0.0014 FIRE: 40 18:07:38 -1152.952031 0.0012 FIRE: 41 18:07:38 -1152.952034 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660402 Iterations: 419 Function evaluations: 738 Current VFE: 1.66040164659 Energy of Supercell: -1159.14097192 Unrelaxed Cell Volume: 2800.86101472 Current Relaxed Cell Volume: 2799.09255719 Current Relaxation Volume: 1.76845752568 Current Cell: [[ 1.40930746e+01 0.00000000e+00 0.00000000e+00] [ 3.46120377e-07 1.40930748e+01 0.00000000e+00] [-1.38800241e-07 2.77164808e-07 1.40930746e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:07:49 -1152.952676 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660402 Iterations: 127 Function evaluations: 287 Step Time Energy fmax FIRE: 0 18:07:54 -1152.952676 0.0010 FIRE: 1 18:07:54 -1152.952677 0.0009 FIRE: 2 18:07:54 -1152.952678 0.0008 FIRE: 3 18:07:54 -1152.952679 0.0006 FIRE: 4 18:07:54 -1152.952681 0.0005 FIRE: 5 18:07:54 -1152.952682 0.0004 FIRE: 6 18:07:54 -1152.952682 0.0004 FIRE: 7 18:07:54 -1152.952682 0.0003 FIRE: 8 18:07:54 -1152.952682 0.0003 FIRE: 9 18:07:54 -1152.952682 0.0003 FIRE: 10 18:07:55 -1152.952682 0.0002 FIRE: 11 18:07:55 -1152.952682 0.0002 FIRE: 12 18:07:55 -1152.952682 0.0002 FIRE: 13 18:07:55 -1152.952682 0.0002 FIRE: 14 18:07:55 -1152.952682 0.0001 FIRE: 15 18:07:55 -1152.952682 0.0001 FIRE: 16 18:07:55 -1152.952682 0.0001 FIRE: 17 18:07:55 -1152.952682 0.0001 FIRE: 18 18:07:55 -1152.952682 0.0001 FIRE: 19 18:07:55 -1152.952682 0.0001 Optimization terminated successfully. Current function value: 1.660395 Iterations: 178 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.66039504957 Vacancy Formation Energy (unrelaxed): 1.75656089869 Unrelaxed Cell Volume: 2800.86101472 Relaxed Cell Volume: 2799.09255719 Relaxation Volume: 1.76845752568 Relaxed Cell Vector: [14.093076365087192, 3.3969455681246924e-07, 14.093076349142267, -1.4023471848513976e-07, 2.863187105734944e-07, 14.093075717374587] Unrelaxed Cell Vector: [14.096042037, 0.0, 14.096042037, 0.0, 0.0, 14.096042037] Relaxed Cell: [[ 1.40930764e+01 0.00000000e+00 0.00000000e+00] [ 3.39694557e-07 1.40930763e+01 0.00000000e+00] [-1.40234718e-07 2.86318711e-07 1.40930757e+01]] Unrelaxed Cell: [[14.09604204 0. 0. ] [ 0. 14.09604204 0. ] [ 0. 0. 14.09604204]] Supercell Size: 5 Unrelaxed Cell: [[17.62005255 0. 0. ] [ 0. 17.62005255 0. ] [ 0. 0. 17.62005255]] Unrelaxed Cell Vector: [17.62005254625, 0.0, 17.62005254625, 0.0, 0.0, 17.62005254625] Unrelaxed Cell Energy: -2263.94721078 Energy of Unrelaxed Cell With Vacancy: -2263.94721078 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:08:02 -2257.662755 0.3940 FIRE: 1 18:08:02 -2257.681945 0.3471 FIRE: 2 18:08:02 -2257.711037 0.2592 FIRE: 3 18:08:02 -2257.736532 0.1418 FIRE: 4 18:08:02 -2257.748237 0.0743 FIRE: 5 18:08:02 -2257.746153 0.1003 FIRE: 6 18:08:02 -2257.746941 0.0960 FIRE: 7 18:08:03 -2257.748396 0.0877 FIRE: 8 18:08:03 -2257.750295 0.0755 FIRE: 9 18:08:03 -2257.752349 0.0601 FIRE: 10 18:08:03 -2257.754255 0.0421 FIRE: 11 18:08:03 -2257.755745 0.0258 FIRE: 12 18:08:03 -2257.756643 0.0140 FIRE: 13 18:08:03 -2257.756930 0.0196 FIRE: 14 18:08:03 -2257.756944 0.0194 FIRE: 15 18:08:03 -2257.756970 0.0190 FIRE: 16 18:08:03 -2257.757008 0.0185 FIRE: 17 18:08:03 -2257.757057 0.0178 FIRE: 18 18:08:03 -2257.757115 0.0169 FIRE: 19 18:08:03 -2257.757181 0.0159 FIRE: 20 18:08:03 -2257.757252 0.0147 FIRE: 21 18:08:03 -2257.757334 0.0133 FIRE: 22 18:08:03 -2257.757427 0.0116 FIRE: 23 18:08:03 -2257.757528 0.0097 FIRE: 24 18:08:03 -2257.757634 0.0075 FIRE: 25 18:08:03 -2257.757743 0.0077 FIRE: 26 18:08:03 -2257.757853 0.0083 FIRE: 27 18:08:03 -2257.757964 0.0086 FIRE: 28 18:08:03 -2257.758079 0.0084 FIRE: 29 18:08:03 -2257.758198 0.0078 FIRE: 30 18:08:03 -2257.758317 0.0061 FIRE: 31 18:08:03 -2257.758419 0.0033 FIRE: 32 18:08:03 -2257.758479 0.0026 FIRE: 33 18:08:03 -2257.758482 0.0041 FIRE: 34 18:08:03 -2257.758485 0.0039 FIRE: 35 18:08:03 -2257.758489 0.0037 FIRE: 36 18:08:03 -2257.758496 0.0034 FIRE: 37 18:08:03 -2257.758504 0.0030 FIRE: 38 18:08:03 -2257.758511 0.0025 FIRE: 39 18:08:03 -2257.758519 0.0020 FIRE: 40 18:08:03 -2257.758526 0.0015 FIRE: 41 18:08:03 -2257.758532 0.0013 FIRE: 42 18:08:03 -2257.758538 0.0016 FIRE: 43 18:08:03 -2257.758543 0.0017 FIRE: 44 18:08:03 -2257.758547 0.0016 FIRE: 45 18:08:03 -2257.758552 0.0012 FIRE: 46 18:08:03 -2257.758554 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660434 Iterations: 405 Function evaluations: 730 Current VFE: 1.66043417282 Energy of Supercell: -2263.94721078 Unrelaxed Cell Volume: 5470.43166937 Current Relaxed Cell Volume: 5468.6650637 Current Relaxation Volume: 1.76660566756 Current Cell: [[ 1.76181560e+01 0.00000000e+00 0.00000000e+00] [-8.17885039e-07 1.76181562e+01 0.00000000e+00] [ 1.57471847e-08 5.96594830e-07 1.76181546e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:08:30 -2257.758882 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660434 Iterations: 103 Function evaluations: 276 Step Time Energy fmax FIRE: 0 18:08:40 -2257.758882 0.0009 FIRE: 1 18:08:40 -2257.758883 0.0008 FIRE: 2 18:08:40 -2257.758883 0.0006 FIRE: 3 18:08:40 -2257.758884 0.0004 FIRE: 4 18:08:40 -2257.758885 0.0004 FIRE: 5 18:08:40 -2257.758885 0.0005 FIRE: 6 18:08:40 -2257.758886 0.0004 FIRE: 7 18:08:40 -2257.758886 0.0002 FIRE: 8 18:08:40 -2257.758886 0.0002 FIRE: 9 18:08:40 -2257.758886 0.0003 FIRE: 10 18:08:40 -2257.758886 0.0003 FIRE: 11 18:08:40 -2257.758886 0.0002 FIRE: 12 18:08:40 -2257.758886 0.0002 FIRE: 13 18:08:40 -2257.758886 0.0002 FIRE: 14 18:08:40 -2257.758886 0.0001 FIRE: 15 18:08:40 -2257.758886 0.0001 FIRE: 16 18:08:40 -2257.758886 0.0001 FIRE: 17 18:08:40 -2257.758887 0.0001 FIRE: 18 18:08:40 -2257.758887 0.0001 FIRE: 19 18:08:41 -2257.758887 0.0001 Optimization terminated successfully. Current function value: 1.660430 Iterations: 165 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.66042980429 Vacancy Formation Energy (unrelaxed): 1.75656089868 Unrelaxed Cell Volume: 5470.43166937 Relaxed Cell Volume: 5468.6650637 Relaxation Volume: 1.76660566756 Relaxed Cell Vector: [17.618155340256042, -8.252556212292256e-07, 17.61815506156334, 1.602730740948485e-08, 6.073283582713871e-07, 17.618153691151353] Unrelaxed Cell Vector: [17.62005254625, 0.0, 17.62005254625, 0.0, 0.0, 17.62005254625] Relaxed Cell: [[ 1.76181553e+01 0.00000000e+00 0.00000000e+00] [-8.25255621e-07 1.76181551e+01 0.00000000e+00] [ 1.60273074e-08 6.07328358e-07 1.76181537e+01]] Unrelaxed Cell: [[17.62005255 0. 0. ] [ 0. 17.62005255 0. ] [ 0. 0. 17.62005255]] Supercell Size: 6 Unrelaxed Cell: [[21.14406306 0. 0. ] [ 0. 21.14406306 0. ] [ 0. 0. 21.14406306]] Unrelaxed Cell Vector: [21.1440630555, 0.0, 21.1440630555, 0.0, 0.0, 21.1440630555] Unrelaxed Cell Energy: -3912.10078022 Energy of Unrelaxed Cell With Vacancy: -3912.10078022 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:08:54 -3905.816325 0.3940 FIRE: 1 18:08:54 -3905.835514 0.3471 FIRE: 2 18:08:54 -3905.864606 0.2592 FIRE: 3 18:08:54 -3905.890101 0.1418 FIRE: 4 18:08:54 -3905.901806 0.0743 FIRE: 5 18:08:54 -3905.899722 0.1003 FIRE: 6 18:08:54 -3905.900511 0.0960 FIRE: 7 18:08:54 -3905.901966 0.0877 FIRE: 8 18:08:54 -3905.903864 0.0755 FIRE: 9 18:08:54 -3905.905918 0.0601 FIRE: 10 18:08:54 -3905.907824 0.0421 FIRE: 11 18:08:54 -3905.909314 0.0258 FIRE: 12 18:08:54 -3905.910213 0.0140 FIRE: 13 18:08:54 -3905.910500 0.0196 FIRE: 14 18:08:54 -3905.910513 0.0194 FIRE: 15 18:08:55 -3905.910539 0.0190 FIRE: 16 18:08:55 -3905.910578 0.0185 FIRE: 17 18:08:55 -3905.910627 0.0178 FIRE: 18 18:08:55 -3905.910685 0.0169 FIRE: 19 18:08:55 -3905.910751 0.0159 FIRE: 20 18:08:55 -3905.910821 0.0147 FIRE: 21 18:08:55 -3905.910904 0.0133 FIRE: 22 18:08:55 -3905.910996 0.0116 FIRE: 23 18:08:55 -3905.911097 0.0097 FIRE: 24 18:08:55 -3905.911204 0.0075 FIRE: 25 18:08:55 -3905.911313 0.0077 FIRE: 26 18:08:55 -3905.911423 0.0083 FIRE: 27 18:08:55 -3905.911534 0.0086 FIRE: 28 18:08:55 -3905.911649 0.0084 FIRE: 29 18:08:55 -3905.911769 0.0078 FIRE: 30 18:08:55 -3905.911892 0.0061 FIRE: 31 18:08:55 -3905.912001 0.0034 FIRE: 32 18:08:55 -3905.912072 0.0023 FIRE: 33 18:08:55 -3905.912093 0.0040 FIRE: 34 18:08:55 -3905.912096 0.0039 FIRE: 35 18:08:55 -3905.912101 0.0036 FIRE: 36 18:08:55 -3905.912109 0.0033 FIRE: 37 18:08:55 -3905.912118 0.0029 FIRE: 38 18:08:55 -3905.912127 0.0025 FIRE: 39 18:08:55 -3905.912137 0.0019 FIRE: 40 18:08:55 -3905.912146 0.0014 FIRE: 41 18:08:55 -3905.912156 0.0013 FIRE: 42 18:08:55 -3905.912165 0.0015 FIRE: 43 18:08:55 -3905.912175 0.0017 FIRE: 44 18:08:55 -3905.912185 0.0016 FIRE: 45 18:08:55 -3905.912195 0.0013 FIRE: 46 18:08:55 -3905.912203 0.0010 FIRE: 47 18:08:55 -3905.912208 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660488 Iterations: 390 Function evaluations: 694 Current VFE: 1.66048815408 Energy of Supercell: -3912.10078022 Unrelaxed Cell Volume: 9452.90592466 Current Relaxed Cell Volume: 9451.14109571 Current Relaxation Volume: 1.7648289577 Current Cell: [[ 2.11427468e+01 0.00000000e+00 0.00000000e+00] [ 9.50633436e-08 2.11427466e+01 0.00000000e+00] [-3.63654346e-07 -4.43909436e-07 2.11427480e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:09:29 -3905.912398 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.660488 Iterations: 113 Function evaluations: 283 Step Time Energy fmax FIRE: 0 18:09:42 -3905.912398 0.0009 FIRE: 1 18:09:42 -3905.912398 0.0008 FIRE: 2 18:09:42 -3905.912400 0.0008 FIRE: 3 18:09:42 -3905.912402 0.0007 FIRE: 4 18:09:42 -3905.912404 0.0006 FIRE: 5 18:09:42 -3905.912406 0.0005 FIRE: 6 18:09:42 -3905.912408 0.0003 FIRE: 7 18:09:42 -3905.912410 0.0003 FIRE: 8 18:09:42 -3905.912411 0.0003 FIRE: 9 18:09:42 -3905.912412 0.0003 FIRE: 10 18:09:42 -3905.912413 0.0004 FIRE: 11 18:09:42 -3905.912414 0.0003 FIRE: 12 18:09:42 -3905.912414 0.0002 FIRE: 13 18:09:43 -3905.912414 0.0002 FIRE: 14 18:09:43 -3905.912414 0.0002 FIRE: 15 18:09:43 -3905.912414 0.0002 FIRE: 16 18:09:43 -3905.912414 0.0001 FIRE: 17 18:09:43 -3905.912414 0.0001 FIRE: 18 18:09:43 -3905.912414 0.0001 FIRE: 19 18:09:43 -3905.912414 0.0001 Optimization terminated successfully. Current function value: 1.660471 Iterations: 164 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.66047135189 Vacancy Formation Energy (unrelaxed): 1.75656089868 Unrelaxed Cell Volume: 9452.90592466 Relaxed Cell Volume: 9451.14109571 Relaxation Volume: 1.7648289577 Relaxed Cell Vector: [21.14274560559387, 9.786031157514213e-08, 21.142745431955625, -3.61315600672126e-07, -4.477683658299911e-07, 21.142745408430113] Unrelaxed Cell Vector: [21.1440630555, 0.0, 21.1440630555, 0.0, 0.0, 21.1440630555] Relaxed Cell: [[ 2.11427456e+01 0.00000000e+00 0.00000000e+00] [ 9.78603116e-08 2.11427454e+01 0.00000000e+00] [-3.61315601e-07 -4.47768366e-07 2.11427454e+01]] Unrelaxed Cell: [[21.14406306 0. 0. ] [ 0. 21.14406306 0. ] [ 0. 0. 21.14406306]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7565608986853931, 1.7565608986815278, 1.7565608986824373] Formation Energy By Size: [1.6603950495691606, 1.660429804292562, 1.660471351891374] Relaxation Volume By Size: [1.7684575256757853, 1.7666056675616346, 1.7648289577027754] [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: [1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 5.06959681e-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: [1.66039505 1.6604298 ] Fitting Results: (array([ 1.66046627, -0.004558 ]), 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: [1.76845753 1.76660567] Fitting Results: (array([1.76466273, 0.24286664]), 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: [1.7565609 1.7565609] Fitting Results: (array([ 1.75656090e+00, -2.69914423e-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: [1.6604298 1.66047135] Fitting Results: (array([ 1.66052842, -0.01232731]), 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: [1.76660567 1.76482896] Fitting Results: (array([1.76238842, 0.52715567]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([1.75656090e+00, 3.09393759e-10]), array([2.0929762e-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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.6604936 , -0.00653372]), array([2.0938105e-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: [1.76845753 1.76660567 1.76482896] Fitting Results: (array([1.76366247, 0.31516075]), array([2.80344701e-07]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([ 1.75656090e+00, -3.63877605e-09, 1.37066586e-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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.66057864, -0.04602328, 0.1370939 ]), 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: [1.76845753 1.76660567 1.76482896] Fitting Results: (array([ 1.7605509 , 1.76013416, -5.01644004]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([ 1.75656090e+00, -1.77447161e-09, 2.64950558e-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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.66056402, -0.02737652, 0.26500336]), 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: [1.76845753 1.76660567 1.76482896] Fitting Results: (array([ 1.76108604, 1.07782553, -9.69680964]), 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: [1.7565609 1.7565609 1.7565609] Fitting Results: (array([ 1.75656090e+00, -1.16208009e-09, 7.06457784e-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: [1.66039505 1.6604298 1.66047135] Fitting Results: (array([ 1.66055459, -0.02125139, 0.70659857]), 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: [1.76845753 1.76660567 1.76482896] Fitting Results: (array([ 1.76143082, 0.85369903, -25.85533956]), 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([1.7565608986774714, 1.756560898683687]) list([1.7565608986802053]) list([1.7565608986887082]) list([1.7565608986872459]) list([1.7565608986863028])] Formation Energy Fits By Size: [list([1.6604662682646543, 1.6605284227688626]) list([1.6604936045002372]) list([1.6605786403153098]) list([1.6605640154057946]) list([1.6605545930864238])] Relaxation Volume Fits By Size: [list([1.7646627344582624, 1.7623884221823647]) list([1.7636624668677847]) list([1.7605508983568043]) list([1.7610860423768366]) list([1.761430817013564])] [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" 1.756560898683687 "source-unit" "eV" "source-std-uncert-value" 1.6802184291010078e-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" 3.52401050925 "source-unit" "angstrom" } "host-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "host-c" { "source-value" 3.52401050925 "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" 4.52789442155259 "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" 3.52401050925 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52401050925 "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" 1.6605284227688626 "source-unit" "eV" "source-std-uncert-value" 5.295389851676794e-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" 3.52401050925 "source-unit" "angstrom" } "host-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "host-c" { "source-value" 3.52401050925 "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" 4.52789442155259 "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" 3.52401050925 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52401050925 "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" 1.7623884221823647 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0028735351681175923 } "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" 3.52401050925 "source-unit" "angstrom" } "host-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "host-c" { "source-value" 3.52401050925 "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" ] } } ]