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_Wu_Trinkle_CuAg__MO_270337113239_004 [3.49212761968] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.96851048 0. 0. ] [ 0. 13.96851048 0. ] [ 0. 0. 13.96851048]] Unrelaxed Cell Vector: [13.96851047872, 0.0, 13.96851047872, 0.0, 0.0, 13.96851047872] Unrelaxed Cell Energy: -850.09061737 Energy of Unrelaxed Cell With Vacancy: -850.09061737 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:12:56 -845.896781 0.1244 FIRE: 1 13:12:56 -845.898707 0.1188 FIRE: 2 13:12:56 -845.902237 0.1079 FIRE: 3 13:12:56 -845.906798 0.0928 FIRE: 4 13:12:56 -845.911694 0.0733 FIRE: 5 13:12:56 -845.916174 0.0508 FIRE: 6 13:12:56 -845.919720 0.0273 FIRE: 7 13:12:56 -845.922041 0.0243 FIRE: 8 13:12:56 -845.923338 0.0197 FIRE: 9 13:12:56 -845.923664 0.0329 FIRE: 10 13:12:56 -845.923756 0.0321 FIRE: 11 13:12:56 -845.923931 0.0306 FIRE: 12 13:12:56 -845.924177 0.0283 FIRE: 13 13:12:56 -845.924474 0.0254 FIRE: 14 13:12:56 -845.924801 0.0220 FIRE: 15 13:12:56 -845.925134 0.0180 FIRE: 16 13:12:56 -845.925450 0.0137 FIRE: 17 13:12:56 -845.925756 0.0087 FIRE: 18 13:12:56 -845.926019 0.0074 FIRE: 19 13:12:56 -845.926198 0.0066 FIRE: 20 13:12:56 -845.926281 0.0101 FIRE: 21 13:12:56 -845.926292 0.0147 FIRE: 22 13:12:56 -845.926301 0.0145 FIRE: 23 13:12:56 -845.926317 0.0141 FIRE: 24 13:12:56 -845.926341 0.0134 FIRE: 25 13:12:56 -845.926370 0.0126 FIRE: 26 13:12:56 -845.926404 0.0117 FIRE: 27 13:12:56 -845.926440 0.0105 FIRE: 28 13:12:56 -845.926476 0.0092 FIRE: 29 13:12:56 -845.926514 0.0076 FIRE: 30 13:12:56 -845.926552 0.0057 FIRE: 31 13:12:56 -845.926585 0.0036 FIRE: 32 13:12:56 -845.926610 0.0022 FIRE: 33 13:12:56 -845.926627 0.0028 FIRE: 34 13:12:56 -845.926638 0.0032 FIRE: 35 13:12:56 -845.926646 0.0042 FIRE: 36 13:12:56 -845.926658 0.0049 FIRE: 37 13:12:56 -845.926674 0.0049 FIRE: 38 13:12:57 -845.926690 0.0040 FIRE: 39 13:12:57 -845.926699 0.0023 FIRE: 40 13:12:57 -845.926700 0.0022 FIRE: 41 13:12:57 -845.926702 0.0021 FIRE: 42 13:12:57 -845.926704 0.0020 FIRE: 43 13:12:57 -845.926706 0.0018 FIRE: 44 13:12:57 -845.926709 0.0016 FIRE: 45 13:12:57 -845.926712 0.0014 FIRE: 46 13:12:57 -845.926714 0.0011 FIRE: 47 13:12:57 -845.926716 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841763 Iterations: 257 Function evaluations: 514 Current VFE: 0.841762518291 Energy of Supercell: -850.09061737 Unrelaxed Cell Volume: 2725.52577704 Current Relaxed Cell Volume: 2721.94814927 Current Relaxation Volume: 3.57762777235 Current Cell: [[ 1.39623952e+01 0.00000000e+00 0.00000000e+00] [ 8.82540628e-05 1.39623961e+01 0.00000000e+00] [-1.20959180e-05 7.64047079e-06 1.39623966e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:13:05 -845.928188 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841763 Iterations: 181 Function evaluations: 377 Step Time Energy fmax FIRE: 0 13:13:12 -845.928188 0.0010 FIRE: 1 13:13:12 -845.928189 0.0009 FIRE: 2 13:13:12 -845.928189 0.0007 FIRE: 3 13:13:12 -845.928190 0.0006 FIRE: 4 13:13:12 -845.928191 0.0003 FIRE: 5 13:13:12 -845.928191 0.0003 FIRE: 6 13:13:12 -845.928192 0.0003 FIRE: 7 13:13:12 -845.928192 0.0004 FIRE: 8 13:13:12 -845.928192 0.0005 FIRE: 9 13:13:12 -845.928193 0.0006 FIRE: 10 13:13:12 -845.928193 0.0005 FIRE: 11 13:13:12 -845.928193 0.0004 FIRE: 12 13:13:12 -845.928193 0.0003 FIRE: 13 13:13:12 -845.928193 0.0003 FIRE: 14 13:13:12 -845.928193 0.0003 FIRE: 15 13:13:12 -845.928193 0.0003 FIRE: 16 13:13:12 -845.928193 0.0002 FIRE: 17 13:13:12 -845.928193 0.0002 FIRE: 18 13:13:12 -845.928193 0.0001 FIRE: 19 13:13:12 -845.928193 0.0001 Optimization terminated successfully. Current function value: 0.841758 Iterations: 248 Function evaluations: 529 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.841757636018 Vacancy Formation Energy (unrelaxed): 0.873170266059 Unrelaxed Cell Volume: 2725.52577704 Relaxed Cell Volume: 2721.94814927 Relaxation Volume: 3.57762777235 Relaxed Cell Vector: [13.962382074217805, 1.043431594278383e-06, 13.962382770912889, -1.4845883687956197e-05, 1.2436823220436695e-05, 13.962382178669614] Unrelaxed Cell Vector: [13.96851047872, 0.0, 13.96851047872, 0.0, 0.0, 13.96851047872] Relaxed Cell: [[ 1.39623821e+01 0.00000000e+00 0.00000000e+00] [ 1.04343159e-06 1.39623828e+01 0.00000000e+00] [-1.48458837e-05 1.24368232e-05 1.39623822e+01]] Unrelaxed Cell: [[13.96851048 0. 0. ] [ 0. 13.96851048 0. ] [ 0. 0. 13.96851048]] Supercell Size: 5 Unrelaxed Cell: [[17.4606381 0. 0. ] [ 0. 17.4606381 0. ] [ 0. 0. 17.4606381]] Unrelaxed Cell Vector: [17.4606380984, 0.0, 17.4606380984, 0.0, 0.0, 17.4606380984] Unrelaxed Cell Energy: -1660.33323705 Energy of Unrelaxed Cell With Vacancy: -1660.33323705 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:13:20 -1656.139400 0.1244 FIRE: 1 13:13:20 -1656.141327 0.1188 FIRE: 2 13:13:20 -1656.144857 0.1079 FIRE: 3 13:13:20 -1656.149418 0.0928 FIRE: 4 13:13:20 -1656.154314 0.0733 FIRE: 5 13:13:20 -1656.158796 0.0508 FIRE: 6 13:13:20 -1656.162344 0.0273 FIRE: 7 13:13:20 -1656.164669 0.0244 FIRE: 8 13:13:20 -1656.165974 0.0197 FIRE: 9 13:13:20 -1656.166315 0.0329 FIRE: 10 13:13:20 -1656.166408 0.0321 FIRE: 11 13:13:20 -1656.166585 0.0306 FIRE: 12 13:13:20 -1656.166833 0.0283 FIRE: 13 13:13:20 -1656.167135 0.0254 FIRE: 14 13:13:20 -1656.167466 0.0219 FIRE: 15 13:13:20 -1656.167805 0.0180 FIRE: 16 13:13:20 -1656.168129 0.0137 FIRE: 17 13:13:20 -1656.168446 0.0087 FIRE: 18 13:13:20 -1656.168723 0.0075 FIRE: 19 13:13:20 -1656.168926 0.0068 FIRE: 20 13:13:20 -1656.169043 0.0101 FIRE: 21 13:13:20 -1656.169104 0.0148 FIRE: 22 13:13:20 -1656.169159 0.0175 FIRE: 23 13:13:20 -1656.169254 0.0178 FIRE: 24 13:13:20 -1656.169403 0.0154 FIRE: 25 13:13:20 -1656.169573 0.0101 FIRE: 26 13:13:20 -1656.169690 0.0043 FIRE: 27 13:13:20 -1656.169697 0.0043 FIRE: 28 13:13:20 -1656.169710 0.0040 FIRE: 29 13:13:20 -1656.169733 0.0037 FIRE: 30 13:13:20 -1656.169762 0.0032 FIRE: 31 13:13:20 -1656.169792 0.0027 FIRE: 32 13:13:20 -1656.169818 0.0021 FIRE: 33 13:13:20 -1656.169838 0.0014 FIRE: 34 13:13:20 -1656.169848 0.0013 FIRE: 35 13:13:20 -1656.169853 0.0019 FIRE: 36 13:13:20 -1656.169854 0.0019 FIRE: 37 13:13:20 -1656.169854 0.0019 FIRE: 38 13:13:20 -1656.169856 0.0018 FIRE: 39 13:13:20 -1656.169857 0.0017 FIRE: 40 13:13:20 -1656.169859 0.0015 FIRE: 41 13:13:20 -1656.169861 0.0014 FIRE: 42 13:13:21 -1656.169863 0.0012 FIRE: 43 13:13:21 -1656.169865 0.0010 FIRE: 44 13:13:21 -1656.169868 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841963 Iterations: 316 Function evaluations: 584 Current VFE: 0.841962577288 Energy of Supercell: -1660.33323705 Unrelaxed Cell Volume: 5323.29253328 Current Relaxed Cell Volume: 5319.73963178 Current Relaxation Volume: 3.55290150041 Current Cell: [[1.74567521e+01 0.00000000e+00 0.00000000e+00] [4.37491904e-05 1.74567546e+01 0.00000000e+00] [3.99011757e-05 7.59935143e-05 1.74567513e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:13:33 -1656.170608 0.0011 FIRE: 1 13:13:33 -1656.170609 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841962 Iterations: 233 Function evaluations: 451 Current VFE: 0.841961693629 Energy of Supercell: -1660.33323705 Unrelaxed Cell Volume: 5323.29253328 Current Relaxed Cell Volume: 5319.73852217 Current Relaxation Volume: 3.55401111594 Current Cell: [[ 1.74567510e+01 0.00000000e+00 0.00000000e+00] [-1.13671154e-06 1.74567526e+01 0.00000000e+00] [ 9.85105747e-07 2.05084579e-06 1.74567508e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:13:43 -1656.170609 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841962 Iterations: 117 Function evaluations: 292 Step Time Energy fmax FIRE: 0 13:13:48 -1656.170609 0.0010 FIRE: 1 13:13:48 -1656.170610 0.0009 FIRE: 2 13:13:48 -1656.170611 0.0008 FIRE: 3 13:13:48 -1656.170613 0.0007 FIRE: 4 13:13:48 -1656.170615 0.0007 FIRE: 5 13:13:48 -1656.170617 0.0006 FIRE: 6 13:13:48 -1656.170619 0.0005 FIRE: 7 13:13:48 -1656.170621 0.0006 FIRE: 8 13:13:48 -1656.170623 0.0007 FIRE: 9 13:13:48 -1656.170624 0.0008 FIRE: 10 13:13:48 -1656.170626 0.0007 FIRE: 11 13:13:48 -1656.170627 0.0004 FIRE: 12 13:13:48 -1656.170628 0.0002 FIRE: 13 13:13:48 -1656.170628 0.0002 FIRE: 14 13:13:48 -1656.170628 0.0002 FIRE: 15 13:13:48 -1656.170628 0.0002 FIRE: 16 13:13:48 -1656.170628 0.0001 FIRE: 17 13:13:48 -1656.170628 0.0001 FIRE: 18 13:13:48 -1656.170628 0.0001 FIRE: 19 13:13:48 -1656.170628 0.0001 Optimization terminated successfully. Current function value: 0.841942 Iterations: 208 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.841942348555 Vacancy Formation Energy (unrelaxed): 0.87317026606 Unrelaxed Cell Volume: 5323.29253328 Relaxed Cell Volume: 5319.73852217 Relaxation Volume: 3.55401111594 Relaxed Cell Vector: [17.456738076214634, -1.1593315256289213e-06, 17.456738426513194, 9.897325669233682e-07, 2.098531663649907e-06, 17.456737239030236] Unrelaxed Cell Vector: [17.4606380984, 0.0, 17.4606380984, 0.0, 0.0, 17.4606380984] Relaxed Cell: [[ 1.74567381e+01 0.00000000e+00 0.00000000e+00] [-1.15933153e-06 1.74567384e+01 0.00000000e+00] [ 9.89732567e-07 2.09853166e-06 1.74567372e+01]] Unrelaxed Cell: [[17.4606381 0. 0. ] [ 0. 17.4606381 0. ] [ 0. 0. 17.4606381]] Supercell Size: 6 Unrelaxed Cell: [[20.95276572 0. 0. ] [ 0. 20.95276572 0. ] [ 0. 0. 20.95276572]] Unrelaxed Cell Vector: [20.952765718080002, 0.0, 20.952765718080002, 0.0, 0.0, 20.952765718080002] Unrelaxed Cell Energy: -2869.05583363 Energy of Unrelaxed Cell With Vacancy: -2869.05583363 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:13:57 -2864.861997 0.1244 FIRE: 1 13:13:57 -2864.863923 0.1188 FIRE: 2 13:13:57 -2864.867454 0.1079 FIRE: 3 13:13:57 -2864.872015 0.0928 FIRE: 4 13:13:57 -2864.876911 0.0733 FIRE: 5 13:13:58 -2864.881393 0.0508 FIRE: 6 13:13:58 -2864.884941 0.0273 FIRE: 7 13:13:58 -2864.887265 0.0244 FIRE: 8 13:13:58 -2864.888571 0.0197 FIRE: 9 13:13:58 -2864.888913 0.0329 FIRE: 10 13:13:58 -2864.889006 0.0321 FIRE: 11 13:13:58 -2864.889183 0.0306 FIRE: 12 13:13:58 -2864.889432 0.0283 FIRE: 13 13:13:58 -2864.889733 0.0254 FIRE: 14 13:13:58 -2864.890065 0.0219 FIRE: 15 13:13:58 -2864.890405 0.0180 FIRE: 16 13:13:58 -2864.890729 0.0137 FIRE: 17 13:13:58 -2864.891047 0.0087 FIRE: 18 13:13:58 -2864.891327 0.0075 FIRE: 19 13:13:58 -2864.891532 0.0068 FIRE: 20 13:13:58 -2864.891654 0.0100 FIRE: 21 13:13:58 -2864.891721 0.0148 FIRE: 22 13:13:58 -2864.891786 0.0175 FIRE: 23 13:13:58 -2864.891895 0.0179 FIRE: 24 13:13:58 -2864.892066 0.0154 FIRE: 25 13:13:58 -2864.892266 0.0102 FIRE: 26 13:13:58 -2864.892423 0.0042 FIRE: 27 13:13:58 -2864.892483 0.0042 FIRE: 28 13:13:58 -2864.892497 0.0040 FIRE: 29 13:13:58 -2864.892522 0.0036 FIRE: 30 13:13:58 -2864.892553 0.0031 FIRE: 31 13:13:58 -2864.892587 0.0026 FIRE: 32 13:13:58 -2864.892617 0.0019 FIRE: 33 13:13:58 -2864.892641 0.0013 FIRE: 34 13:13:58 -2864.892657 0.0012 FIRE: 35 13:13:58 -2864.892667 0.0018 FIRE: 36 13:13:58 -2864.892674 0.0022 FIRE: 37 13:13:58 -2864.892680 0.0022 FIRE: 38 13:13:58 -2864.892687 0.0020 FIRE: 39 13:13:58 -2864.892693 0.0013 FIRE: 40 13:13:58 -2864.892694 0.0011 FIRE: 41 13:13:58 -2864.892694 0.0011 FIRE: 42 13:13:58 -2864.892696 0.0010 FIRE: 43 13:13:58 -2864.892698 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842039 Iterations: 363 Function evaluations: 655 Current VFE: 0.842038736111 Energy of Supercell: -2869.05583363 Unrelaxed Cell Volume: 9198.64949751 Current Relaxed Cell Volume: 9195.09128202 Current Relaxation Volume: 3.55821548947 Current Cell: [[ 2.09500659e+01 0.00000000e+00 0.00000000e+00] [-3.52611642e-06 2.09500673e+01 0.00000000e+00] [-6.78332805e-08 5.03994833e-06 2.09500579e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:14:23 -2864.893128 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842039 Iterations: 104 Function evaluations: 272 Step Time Energy fmax FIRE: 0 13:14:33 -2864.893128 0.0008 FIRE: 1 13:14:33 -2864.893129 0.0008 FIRE: 2 13:14:33 -2864.893131 0.0008 FIRE: 3 13:14:33 -2864.893133 0.0007 FIRE: 4 13:14:33 -2864.893136 0.0006 FIRE: 5 13:14:33 -2864.893138 0.0006 FIRE: 6 13:14:33 -2864.893140 0.0005 FIRE: 7 13:14:34 -2864.893142 0.0003 FIRE: 8 13:14:34 -2864.893142 0.0002 FIRE: 9 13:14:34 -2864.893142 0.0003 FIRE: 10 13:14:34 -2864.893142 0.0003 FIRE: 11 13:14:34 -2864.893142 0.0003 FIRE: 12 13:14:34 -2864.893143 0.0003 FIRE: 13 13:14:34 -2864.893143 0.0003 FIRE: 14 13:14:34 -2864.893143 0.0002 FIRE: 15 13:14:34 -2864.893143 0.0002 FIRE: 16 13:14:34 -2864.893143 0.0002 FIRE: 17 13:14:34 -2864.893143 0.0002 FIRE: 18 13:14:34 -2864.893143 0.0002 FIRE: 19 13:14:34 -2864.893143 0.0001 Optimization terminated successfully. Current function value: 0.842024 Iterations: 175 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.842023606768 Vacancy Formation Energy (unrelaxed): 0.873170266079 Unrelaxed Cell Volume: 9198.64949751 Relaxed Cell Volume: 9195.09128202 Relaxation Volume: 3.55821548947 Relaxed Cell Vector: [20.950065879577977, -3.5865775779731197e-06, 20.95006622105344, -6.813504987207046e-08, 5.095437576489354e-06, 20.950068156272444] Unrelaxed Cell Vector: [20.952765718080002, 0.0, 20.952765718080002, 0.0, 0.0, 20.952765718080002] Relaxed Cell: [[ 2.09500659e+01 0.00000000e+00 0.00000000e+00] [-3.58657758e-06 2.09500662e+01 0.00000000e+00] [-6.81350499e-08 5.09543758e-06 2.09500682e+01]] Unrelaxed Cell: [[20.95276572 0. 0. ] [ 0. 20.95276572 0. ] [ 0. 0. 20.95276572]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8731702660591054, 0.8731702660597875, 0.8731702660788869] Formation Energy By Size: [0.8417576360179737, 0.8419423485552215, 0.8420236067681799] Relaxation Volume By Size: [3.5776277723516614, 3.5540111159398293, 3.5582154894655105] [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: [0.87317027 0.87317027] Fitting Results: (array([ 8.73170266e-01, -8.94695353e-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: [0.84175764 0.84194235] Fitting Results: (array([ 0.84213615, -0.0242246 ]), 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: [3.57762777 3.55401112] Fitting Results: (array([3.52923298, 3.09726641]), 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: [0.87317027 0.87317027] Fitting Results: (array([ 8.73170266e-01, -5.66680531e-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: [0.84194235 0.84202361] Fitting Results: (array([ 0.84213523, -0.02410958]), 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: [3.55401112 3.55821549] Fitting Results: (array([ 3.56399073, -1.24745149]), 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: [0.87317027 0.87317027 0.87317027] Fitting Results: (array([ 8.73170266e-01, -1.50778556e-09]), array([1.0790289e-22]), 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: [0.84175764 0.84194235 0.84202361] Fitting Results: (array([ 0.84213574, -0.02419535]), array([4.58863984e-14]), 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: [3.57762777 3.55401112 3.55821549] Fitting Results: (array([3.54451982, 1.99241362]), array([6.54779842e-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: [0.87317027 0.87317027 0.87317027] Fitting Results: (array([ 8.73170266e-01, -2.98562943e-08, 9.84160633e-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: [0.84175764 0.84194235 0.84202361] Fitting Results: (array([ 0.84213448, -0.02361075, -0.00202951]), 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: [3.57762777 3.55401112 3.55821549] Fitting Results: (array([ 3.59207314, -20.09075198, 76.66499305]), 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: [0.87317027 0.87317027 0.87317027] Fitting Results: (array([ 8.73170266e-01, -1.64702818e-08, 1.90238859e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.84175764 0.84194235 0.84202361] Fitting Results: (array([ 0.8421347 , -0.02388679, -0.00392306]), 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: [3.57762777 3.55401112 3.55821549] Fitting Results: (array([ 3.58389467, -9.66320065, 148.19390592]), 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: [0.87317027 0.87317027 0.87317027] Fitting Results: (array([ 8.73170266e-01, -1.20732099e-08, 5.07248310e-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: [0.84175764 0.84194235 0.84202361] Fitting Results: (array([ 0.84213484, -0.02397747, -0.01046035]), 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: [3.57762777 3.55401112 3.55821549] Fitting Results: (array([ 3.57862557, -6.23793167, 395.14065956]), 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([0.8731702660605029, 0.8731702661051222]) list([0.8731702660801273]) list([0.8731702661411728]) list([0.8731702661306737]) list([0.873170266123909])] Formation Energy Fits By Size: [list([0.8421361453156121, 0.8421352251925733]) list([0.8421357406353647]) list([0.842134481781906]) list([0.8421346982861859]) list([0.8421348377723457])] Relaxation Volume Fits By Size: [list([3.5292329846224955, 3.5639907278249634]) list([3.5445198229393013]) list([3.592073142862717]) list([3.5838946712334163]) list([3.5786255670681055])] [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" 0.8731702661051222 "source-unit" "eV" "source-std-uncert-value" 1.5129342955376365e-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" 3.49212761968 "source-unit" "angstrom" } "host-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "host-c" { "source-value" 3.49212761968 "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" 3.320666474102538 "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" 3.49212761968 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.49212761968 "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" 0.8421352251925733 "source-unit" "eV" "source-std-uncert-value" 1.514759643245223e-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" 3.49212761968 "source-unit" "angstrom" } "host-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "host-c" { "source-value" 3.49212761968 "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" 3.320666474102538 "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" 3.49212761968 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.49212761968 "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" 3.5639907278249634 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02836396168072773 } "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" 3.49212761968 "source-unit" "angstrom" } "host-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "host-c" { "source-value" 3.49212761968 "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" ] } } ]