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: Pb fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Pb__MO_370271093517_001 [4.935544773939999] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.7421791 0. 0. ] [ 0. 19.7421791 0. ] [ 0. 0. 19.7421791]] Unrelaxed Cell Vector: [19.742179095759997, 0.0, 19.742179095759997, 0.0, 0.0, 19.742179095759997] Unrelaxed Cell Energy: -520.988181452 Energy of Unrelaxed Cell With Vacancy: -520.988181452 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:09 -516.917961 0.2470 FIRE: 1 22:26:09 -516.925968 0.2340 FIRE: 2 22:26:09 -516.940237 0.2087 FIRE: 3 22:26:09 -516.957727 0.1728 FIRE: 4 22:26:09 -516.974878 0.1283 FIRE: 5 22:26:09 -516.988506 0.0781 FIRE: 6 22:26:09 -516.996721 0.0427 FIRE: 7 22:26:10 -516.999629 0.0456 FIRE: 8 22:26:10 -516.999823 0.0450 FIRE: 9 22:26:10 -517.000200 0.0438 FIRE: 10 22:26:10 -517.000737 0.0420 FIRE: 11 22:26:10 -517.001401 0.0397 FIRE: 12 22:26:10 -517.002156 0.0369 FIRE: 13 22:26:10 -517.002958 0.0337 FIRE: 14 22:26:10 -517.003765 0.0301 FIRE: 15 22:26:10 -517.004619 0.0258 FIRE: 16 22:26:10 -517.005464 0.0207 FIRE: 17 22:26:10 -517.006240 0.0150 FIRE: 18 22:26:10 -517.006897 0.0160 FIRE: 19 22:26:10 -517.007426 0.0203 FIRE: 20 22:26:10 -517.007879 0.0228 FIRE: 21 22:26:10 -517.008327 0.0227 FIRE: 22 22:26:10 -517.008805 0.0196 FIRE: 23 22:26:10 -517.009248 0.0129 FIRE: 24 22:26:10 -517.009470 0.0067 FIRE: 25 22:26:10 -517.009483 0.0066 FIRE: 26 22:26:10 -517.009509 0.0063 FIRE: 27 22:26:10 -517.009546 0.0059 FIRE: 28 22:26:10 -517.009590 0.0054 FIRE: 29 22:26:10 -517.009639 0.0048 FIRE: 30 22:26:10 -517.009689 0.0043 FIRE: 31 22:26:10 -517.009739 0.0037 FIRE: 32 22:26:10 -517.009788 0.0030 FIRE: 33 22:26:10 -517.009833 0.0022 FIRE: 34 22:26:10 -517.009871 0.0024 FIRE: 35 22:26:10 -517.009897 0.0027 FIRE: 36 22:26:10 -517.009913 0.0026 FIRE: 37 22:26:10 -517.009919 0.0021 FIRE: 38 22:26:10 -517.009920 0.0021 FIRE: 39 22:26:10 -517.009922 0.0020 FIRE: 40 22:26:10 -517.009925 0.0019 FIRE: 41 22:26:10 -517.009929 0.0018 FIRE: 42 22:26:10 -517.009933 0.0016 FIRE: 43 22:26:10 -517.009937 0.0014 FIRE: 44 22:26:10 -517.009941 0.0012 FIRE: 45 22:26:10 -517.009945 0.0010 FIRE: 46 22:26:10 -517.009948 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942946 Iterations: 410 Function evaluations: 737 Current VFE: 1.94294551565 Energy of Supercell: -520.988181452 Unrelaxed Cell Volume: 7694.58607426 Current Relaxed Cell Volume: 7691.37655989 Current Relaxation Volume: 3.20951436616 Current Cell: [[ 1.97394336e+01 0.00000000e+00 0.00000000e+00] [ 1.45940285e-07 1.97394335e+01 0.00000000e+00] [-6.02794117e-07 1.71387372e-07 1.97394344e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:43 -517.010126 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942946 Iterations: 112 Function evaluations: 273 Step Time Energy fmax FIRE: 0 22:26:55 -517.010126 0.0008 FIRE: 1 22:26:55 -517.010126 0.0007 FIRE: 2 22:26:55 -517.010127 0.0007 FIRE: 3 22:26:55 -517.010128 0.0007 FIRE: 4 22:26:55 -517.010130 0.0006 FIRE: 5 22:26:55 -517.010131 0.0005 FIRE: 6 22:26:55 -517.010133 0.0005 FIRE: 7 22:26:55 -517.010135 0.0004 FIRE: 8 22:26:55 -517.010136 0.0003 FIRE: 9 22:26:55 -517.010138 0.0002 FIRE: 10 22:26:55 -517.010139 0.0002 FIRE: 11 22:26:55 -517.010139 0.0002 FIRE: 12 22:26:55 -517.010140 0.0002 FIRE: 13 22:26:55 -517.010140 0.0002 FIRE: 14 22:26:55 -517.010140 0.0002 FIRE: 15 22:26:55 -517.010140 0.0002 FIRE: 16 22:26:55 -517.010140 0.0002 FIRE: 17 22:26:55 -517.010140 0.0002 FIRE: 18 22:26:55 -517.010140 0.0002 FIRE: 19 22:26:55 -517.010140 0.0001 Optimization terminated successfully. Current function value: 1.942931 Iterations: 190 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.94293108053 Vacancy Formation Energy (unrelaxed): 2.03511008379 Unrelaxed Cell Volume: 7694.58607426 Relaxed Cell Volume: 7691.37655989 Relaxation Volume: 3.20951436616 Relaxed Cell Vector: [19.7394169987085, 1.4372239870276077e-07, 19.739415058665365, -6.13975763261944e-07, 1.7600705867537227e-07, 19.739416725750253] Unrelaxed Cell Vector: [19.742179095759997, 0.0, 19.742179095759997, 0.0, 0.0, 19.742179095759997] Relaxed Cell: [[ 1.97394170e+01 0.00000000e+00 0.00000000e+00] [ 1.43722399e-07 1.97394151e+01 0.00000000e+00] [-6.13975763e-07 1.76007059e-07 1.97394167e+01]] Unrelaxed Cell: [[19.7421791 0. 0. ] [ 0. 19.7421791 0. ] [ 0. 0. 19.7421791]] Supercell Size: 5 Unrelaxed Cell: [[24.67772387 0. 0. ] [ 0. 24.67772387 0. ] [ 0. 0. 24.67772387]] Unrelaxed Cell Vector: [24.677723869699996, 0.0, 24.677723869699996, 0.0, 0.0, 24.677723869699996] Unrelaxed Cell Energy: -1017.5550419 Energy of Unrelaxed Cell With Vacancy: -1017.5550419 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:12 -1013.484822 0.2470 FIRE: 1 22:27:12 -1013.492828 0.2340 FIRE: 2 22:27:13 -1013.507098 0.2087 FIRE: 3 22:27:13 -1013.524588 0.1728 FIRE: 4 22:27:13 -1013.541737 0.1283 FIRE: 5 22:27:13 -1013.555363 0.0781 FIRE: 6 22:27:13 -1013.563578 0.0427 FIRE: 7 22:27:13 -1013.566489 0.0456 FIRE: 8 22:27:13 -1013.566684 0.0450 FIRE: 9 22:27:13 -1013.567062 0.0438 FIRE: 10 22:27:13 -1013.567601 0.0421 FIRE: 11 22:27:13 -1013.568268 0.0398 FIRE: 12 22:27:13 -1013.569026 0.0370 FIRE: 13 22:27:13 -1013.569833 0.0338 FIRE: 14 22:27:13 -1013.570645 0.0302 FIRE: 15 22:27:13 -1013.571504 0.0258 FIRE: 16 22:27:13 -1013.572355 0.0208 FIRE: 17 22:27:13 -1013.573136 0.0150 FIRE: 18 22:27:13 -1013.573795 0.0161 FIRE: 19 22:27:13 -1013.574321 0.0203 FIRE: 20 22:27:13 -1013.574762 0.0228 FIRE: 21 22:27:13 -1013.575194 0.0227 FIRE: 22 22:27:13 -1013.575663 0.0195 FIRE: 23 22:27:13 -1013.576127 0.0129 FIRE: 24 22:27:13 -1013.576435 0.0072 FIRE: 25 22:27:13 -1013.576429 0.0082 FIRE: 26 22:27:13 -1013.576454 0.0080 FIRE: 27 22:27:14 -1013.576502 0.0076 FIRE: 28 22:27:14 -1013.576568 0.0071 FIRE: 29 22:27:14 -1013.576646 0.0063 FIRE: 30 22:27:14 -1013.576730 0.0055 FIRE: 31 22:27:14 -1013.576814 0.0046 FIRE: 32 22:27:14 -1013.576894 0.0038 FIRE: 33 22:27:14 -1013.576971 0.0035 FIRE: 34 22:27:14 -1013.577042 0.0029 FIRE: 35 22:27:14 -1013.577102 0.0021 FIRE: 36 22:27:14 -1013.577147 0.0017 FIRE: 37 22:27:14 -1013.577172 0.0014 FIRE: 38 22:27:14 -1013.577171 0.0021 FIRE: 39 22:27:14 -1013.577172 0.0020 FIRE: 40 22:27:14 -1013.577174 0.0020 FIRE: 41 22:27:14 -1013.577178 0.0019 FIRE: 42 22:27:14 -1013.577183 0.0018 FIRE: 43 22:27:14 -1013.577188 0.0017 FIRE: 44 22:27:14 -1013.577193 0.0016 FIRE: 45 22:27:14 -1013.577199 0.0015 FIRE: 46 22:27:14 -1013.577205 0.0013 FIRE: 47 22:27:14 -1013.577211 0.0011 FIRE: 48 22:27:14 -1013.577217 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942623 Iterations: 401 Function evaluations: 705 Current VFE: 1.94262320566 Energy of Supercell: -1017.5550419 Unrelaxed Cell Volume: 15028.4884263 Current Relaxed Cell Volume: 15025.2990971 Current Relaxation Volume: 3.18932914497 Current Cell: [[ 2.46759771e+01 0.00000000e+00 0.00000000e+00] [ 9.57244842e-07 2.46759797e+01 0.00000000e+00] [ 1.03607937e-06 -1.46476930e-06 2.46759774e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:08 -1013.577309 0.0010 FIRE: 1 22:28:08 -1013.577309 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942623 Iterations: 122 Function evaluations: 291 Current VFE: 1.94262261297 Energy of Supercell: -1017.5550419 Unrelaxed Cell Volume: 15028.4884263 Current Relaxed Cell Volume: 15025.2991366 Current Relaxation Volume: 3.18928967859 Current Cell: [[ 2.46759787e+01 0.00000000e+00 0.00000000e+00] [ 9.71234635e-07 2.46759771e+01 0.00000000e+00] [ 1.04847154e-06 -1.46983011e-06 2.46759784e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:32 -1013.577309 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942623 Iterations: 118 Function evaluations: 294 Step Time Energy fmax FIRE: 0 22:28:56 -1013.577309 0.0010 FIRE: 1 22:28:56 -1013.577310 0.0010 FIRE: 2 22:28:56 -1013.577311 0.0009 FIRE: 3 22:28:56 -1013.577312 0.0008 FIRE: 4 22:28:56 -1013.577314 0.0007 FIRE: 5 22:28:56 -1013.577316 0.0006 FIRE: 6 22:28:56 -1013.577319 0.0005 FIRE: 7 22:28:56 -1013.577321 0.0004 FIRE: 8 22:28:56 -1013.577324 0.0004 FIRE: 9 22:28:56 -1013.577326 0.0004 FIRE: 10 22:28:56 -1013.577328 0.0003 FIRE: 11 22:28:56 -1013.577331 0.0003 FIRE: 12 22:28:56 -1013.577333 0.0003 FIRE: 13 22:28:56 -1013.577335 0.0003 FIRE: 14 22:28:56 -1013.577336 0.0002 FIRE: 15 22:28:56 -1013.577336 0.0001 FIRE: 16 22:28:56 -1013.577336 0.0001 FIRE: 17 22:28:56 -1013.577336 0.0001 FIRE: 18 22:28:56 -1013.577336 0.0001 FIRE: 19 22:28:56 -1013.577336 0.0001 Optimization terminated successfully. Current function value: 1.942596 Iterations: 204 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.94259577826 Vacancy Formation Energy (unrelaxed): 2.03511008379 Unrelaxed Cell Volume: 15028.4884263 Relaxed Cell Volume: 15025.2991366 Relaxation Volume: 3.18928967859 Relaxed Cell Vector: [24.675962777377627, 9.926608514441276e-07, 24.675964348692553, 1.073421674143e-06, -1.4827765967661657e-06, 24.67596308569084] Unrelaxed Cell Vector: [24.677723869699996, 0.0, 24.677723869699996, 0.0, 0.0, 24.677723869699996] Relaxed Cell: [[ 2.46759628e+01 0.00000000e+00 0.00000000e+00] [ 9.92660851e-07 2.46759643e+01 0.00000000e+00] [ 1.07342167e-06 -1.48277660e-06 2.46759631e+01]] Unrelaxed Cell: [[24.67772387 0. 0. ] [ 0. 24.67772387 0. ] [ 0. 0. 24.67772387]] Supercell Size: 6 Unrelaxed Cell: [[29.61326864 0. 0. ] [ 0. 29.61326864 0. ] [ 0. 0. 29.61326864]] Unrelaxed Cell Vector: [29.613268643639998, 0.0, 29.613268643639998, 0.0, 0.0, 29.613268643639998] Unrelaxed Cell Energy: -1758.3351124 Energy of Unrelaxed Cell With Vacancy: -1758.3351124 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:31 -1754.264892 0.2470 FIRE: 1 22:29:31 -1754.272899 0.2340 FIRE: 2 22:29:31 -1754.287168 0.2087 FIRE: 3 22:29:31 -1754.304658 0.1728 FIRE: 4 22:29:31 -1754.321807 0.1283 FIRE: 5 22:29:31 -1754.335434 0.0781 FIRE: 6 22:29:32 -1754.343648 0.0427 FIRE: 7 22:29:32 -1754.346559 0.0456 FIRE: 8 22:29:32 -1754.346754 0.0450 FIRE: 9 22:29:32 -1754.347132 0.0438 FIRE: 10 22:29:32 -1754.347670 0.0421 FIRE: 11 22:29:32 -1754.348338 0.0398 FIRE: 12 22:29:32 -1754.349095 0.0370 FIRE: 13 22:29:32 -1754.349901 0.0338 FIRE: 14 22:29:32 -1754.350714 0.0302 FIRE: 15 22:29:32 -1754.351572 0.0258 FIRE: 16 22:29:32 -1754.352424 0.0208 FIRE: 17 22:29:32 -1754.353205 0.0151 FIRE: 18 22:29:32 -1754.353864 0.0161 FIRE: 19 22:29:32 -1754.354391 0.0203 FIRE: 20 22:29:32 -1754.354836 0.0228 FIRE: 21 22:29:33 -1754.355272 0.0228 FIRE: 22 22:29:33 -1754.355745 0.0195 FIRE: 23 22:29:33 -1754.356210 0.0129 FIRE: 24 22:29:33 -1754.356510 0.0072 FIRE: 25 22:29:33 -1754.356484 0.0082 FIRE: 26 22:29:33 -1754.356508 0.0080 FIRE: 27 22:29:33 -1754.356556 0.0077 FIRE: 28 22:29:33 -1754.356621 0.0071 FIRE: 29 22:29:33 -1754.356699 0.0063 FIRE: 30 22:29:33 -1754.356785 0.0055 FIRE: 31 22:29:33 -1754.356871 0.0045 FIRE: 32 22:29:33 -1754.356954 0.0038 FIRE: 33 22:29:33 -1754.357037 0.0035 FIRE: 34 22:29:33 -1754.357116 0.0030 FIRE: 35 22:29:34 -1754.357187 0.0022 FIRE: 36 22:29:34 -1754.357246 0.0017 FIRE: 37 22:29:34 -1754.357287 0.0014 FIRE: 38 22:29:34 -1754.357305 0.0019 FIRE: 39 22:29:34 -1754.357307 0.0019 FIRE: 40 22:29:34 -1754.357309 0.0018 FIRE: 41 22:29:34 -1754.357313 0.0018 FIRE: 42 22:29:34 -1754.357318 0.0017 FIRE: 43 22:29:34 -1754.357324 0.0016 FIRE: 44 22:29:34 -1754.357331 0.0015 FIRE: 45 22:29:34 -1754.357338 0.0014 FIRE: 46 22:29:34 -1754.357345 0.0013 FIRE: 47 22:29:34 -1754.357353 0.0011 FIRE: 48 22:29:34 -1754.357362 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942588 Iterations: 280 Function evaluations: 521 Current VFE: 1.94258775799 Energy of Supercell: -1758.3351124 Unrelaxed Cell Volume: 25969.2280006 Current Relaxed Cell Volume: 25966.0447753 Current Relaxation Volume: 3.18322527772 Current Cell: [[ 2.96120570e+01 0.00000000e+00 0.00000000e+00] [ 5.18121303e-08 2.96120599e+01 0.00000000e+00] [ 7.29108683e-08 -1.09799989e-06 2.96120590e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:49 -1754.357415 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.942588 Iterations: 102 Function evaluations: 269 Step Time Energy fmax FIRE: 0 22:31:30 -1754.357415 0.0009 FIRE: 1 22:31:30 -1754.357416 0.0009 FIRE: 2 22:31:30 -1754.357418 0.0008 FIRE: 3 22:31:30 -1754.357420 0.0008 FIRE: 4 22:31:30 -1754.357424 0.0007 FIRE: 5 22:31:30 -1754.357428 0.0006 FIRE: 6 22:31:30 -1754.357433 0.0006 FIRE: 7 22:31:30 -1754.357437 0.0005 FIRE: 8 22:31:30 -1754.357443 0.0005 FIRE: 9 22:31:30 -1754.357449 0.0005 FIRE: 10 22:31:31 -1754.357456 0.0005 FIRE: 11 22:31:31 -1754.357463 0.0005 FIRE: 12 22:31:31 -1754.357470 0.0004 FIRE: 13 22:31:31 -1754.357476 0.0003 FIRE: 14 22:31:31 -1754.357482 0.0002 FIRE: 15 22:31:31 -1754.357485 0.0001 FIRE: 16 22:31:31 -1754.357484 0.0002 FIRE: 17 22:31:31 -1754.357484 0.0002 FIRE: 18 22:31:31 -1754.357485 0.0002 FIRE: 19 22:31:31 -1754.357485 0.0002 Optimization terminated successfully. Current function value: 1.942517 Iterations: 181 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.94251743657 Vacancy Formation Energy (unrelaxed): 2.03511008379 Unrelaxed Cell Volume: 25969.2280006 Relaxed Cell Volume: 25966.0447753 Relaxation Volume: 3.18322527772 Relaxed Cell Vector: [29.61204516367345, 5.266351022438219e-08, 29.61204470537586, 7.334336501203462e-08, -1.127324722835634e-06, 29.612045092367335] Unrelaxed Cell Vector: [29.613268643639998, 0.0, 29.613268643639998, 0.0, 0.0, 29.613268643639998] Relaxed Cell: [[ 2.96120452e+01 0.00000000e+00 0.00000000e+00] [ 5.26635102e-08 2.96120447e+01 0.00000000e+00] [ 7.33433650e-08 -1.12732472e-06 2.96120451e+01]] Unrelaxed Cell: [[29.61326864 0. 0. ] [ 0. 29.61326864 0. ] [ 0. 0. 29.61326864]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.035110083788936, 2.035110083790755, 2.0351100837899594] Formation Energy By Size: [1.9429310805286377, 1.9425957782632395, 1.9425174365655948] Relaxation Volume By Size: [3.2095143661626935, 3.189289678593923, 3.1832252777167014] [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: [2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -2.38530516e-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: [1.94293108 1.94259578] Fitting Results: (array([1.94224399, 0.04397407]), 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: [3.20951437 3.18928968] Fitting Results: (array([3.16807033, 2.65241804]), 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: [2.03511008 2.03511008] Fitting Results: (array([2.03511008e+00, 2.36093595e-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: [1.94259578 1.94251744] Fitting Results: (array([1.94240982, 0.02324424]), 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: [3.18928968 3.18322528] Fitting Results: (array([3.17489506, 1.79932773]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, -1.17883213e-10]), array([7.81723079e-25]), 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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([1.94231692, 0.03870252]), array([1.49060824e-09]), 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: [3.20951437 3.18928968 3.18322528] Fitting Results: (array([3.17107192, 2.43547894]), array([2.52442313e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, 2.29502136e-09, -8.37675700e-09]), 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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([ 1.94254381, -0.06666226, 0.36578948]), 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: [3.20951437 3.18928968 3.18322528] Fitting Results: (array([ 3.18040907, -1.90057578, 15.05325872]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, 1.15566089e-09, -1.61923231e-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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([ 1.94250479, -0.01690958, 0.70707332]), 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: [3.20951437 3.18928968 3.18322528] Fitting Results: (array([ 3.17880322, 0.1468858 , 29.09804224]), 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: [2.03511008 2.03511008 2.03511008] Fitting Results: (array([ 2.03511008e+00, 7.81400797e-10, -4.31748201e-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: [1.94293108 1.94259578 1.94251744] Fitting Results: (array([ 1.94247965e+00, -5.66694685e-04, 1.88532327e+00]), 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: [3.20951437 3.18928968 3.18322528] Fitting Results: (array([ 3.17776862, 0.81944126, 77.58631863]), 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([2.035110083792662, 2.0351100837888665]) list([2.035110083790993]) list([2.0351100837857983]) list([2.0351100837866927]) list([2.035110083787267])] Formation Energy Fits By Size: [list([1.9422439857224927, 1.942409824343556]) list([1.9423169233747477]) list([1.9425438131632224]) list([1.9425047914566205]) list([1.9424796511313707])] Relaxation Volume Fits By Size: [list([3.168070334259473, 3.1748950567315077]) list([3.1710719223769566]) list([3.1804090709142123]) list([3.1788032186933046]) list([3.1777686240881517])] [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" 2.0351100837888665 "source-unit" "eV" "source-std-uncert-value" 7.032142684693106e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0351100837961615 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } } { "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" 1.942409824343556 "source-unit" "eV" "source-std-uncert-value" 0.00015132120429542695 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0351100837961615 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.1748950567315077 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03630374051566561 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-b" { "source-value" 4.935544773939999 "source-unit" "angstrom" } "host-c" { "source-value" 4.935544773939999 "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" [ "Pb" ] } } ]