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_Onat_Durukanoglu_CuNi__MO_592013496703_004 [3.61500170827] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000683 0. 0. ] [ 0. 14.46000683 0. ] [ 0. 0. 14.46000683]] Unrelaxed Cell Vector: [14.46000683308, 0.0, 14.46000683308, 0.0, 0.0, 14.46000683308] Unrelaxed Cell Energy: -906.240027944 Energy of Unrelaxed Cell With Vacancy: -906.240027944 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 08:55:15 -901.418602 0.2220 FIRE: 1 08:55:15 -901.424426 0.2065 FIRE: 2 08:55:15 -901.434501 0.1767 FIRE: 3 08:55:15 -901.446170 0.1346 FIRE: 4 08:55:15 -901.456528 0.0845 FIRE: 5 08:55:15 -901.463427 0.0362 FIRE: 6 08:55:15 -901.466235 0.0407 FIRE: 7 08:55:15 -901.466095 0.0611 FIRE: 8 08:55:15 -901.466323 0.0596 FIRE: 9 08:55:15 -901.466760 0.0565 FIRE: 10 08:55:15 -901.467370 0.0521 FIRE: 11 08:55:15 -901.468101 0.0463 FIRE: 12 08:55:15 -901.468894 0.0394 FIRE: 13 08:55:15 -901.469687 0.0315 FIRE: 14 08:55:15 -901.470419 0.0228 FIRE: 15 08:55:15 -901.471095 0.0136 FIRE: 16 08:55:15 -901.471628 0.0126 FIRE: 17 08:55:15 -901.471947 0.0110 FIRE: 18 08:55:15 -901.472044 0.0211 FIRE: 19 08:55:15 -901.472057 0.0208 FIRE: 20 08:55:15 -901.472082 0.0204 FIRE: 21 08:55:15 -901.472117 0.0197 FIRE: 22 08:55:15 -901.472163 0.0188 FIRE: 23 08:55:15 -901.472216 0.0177 FIRE: 24 08:55:15 -901.472275 0.0164 FIRE: 25 08:55:15 -901.472338 0.0150 FIRE: 26 08:55:15 -901.472409 0.0132 FIRE: 27 08:55:15 -901.472487 0.0111 FIRE: 28 08:55:15 -901.472567 0.0086 FIRE: 29 08:55:15 -901.472647 0.0058 FIRE: 30 08:55:15 -901.472721 0.0044 FIRE: 31 08:55:15 -901.472787 0.0053 FIRE: 32 08:55:15 -901.472847 0.0058 FIRE: 33 08:55:15 -901.472905 0.0058 FIRE: 34 08:55:15 -901.472964 0.0060 FIRE: 35 08:55:15 -901.473022 0.0060 FIRE: 36 08:55:15 -901.473066 0.0045 FIRE: 37 08:55:15 -901.473072 0.0017 FIRE: 38 08:55:15 -901.473072 0.0016 FIRE: 39 08:55:15 -901.473073 0.0016 FIRE: 40 08:55:15 -901.473075 0.0015 FIRE: 41 08:55:15 -901.473077 0.0014 FIRE: 42 08:55:15 -901.473079 0.0013 FIRE: 43 08:55:15 -901.473081 0.0011 FIRE: 44 08:55:15 -901.473082 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.224927 Iterations: 253 Function evaluations: 513 Current VFE: 1.22492733799 Energy of Supercell: -906.240027944 Unrelaxed Cell Volume: 3023.46882222 Current Relaxed Cell Volume: 3019.70068625 Current Relaxation Volume: 3.76813597467 Current Cell: [[1.44539977e+01 0.00000000e+00 0.00000000e+00] [7.40042001e-05 1.44539967e+01 0.00000000e+00] [5.07201915e-05 3.45636679e-05 1.44539972e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 08:55:21 -901.475100 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.224927 Iterations: 261 Function evaluations: 506 Step Time Energy fmax FIRE: 0 08:55:27 -901.475101 0.0007 FIRE: 1 08:55:27 -901.475101 0.0007 FIRE: 2 08:55:27 -901.475102 0.0007 FIRE: 3 08:55:27 -901.475103 0.0006 FIRE: 4 08:55:27 -901.475104 0.0006 FIRE: 5 08:55:27 -901.475105 0.0005 FIRE: 6 08:55:27 -901.475105 0.0005 FIRE: 7 08:55:27 -901.475106 0.0004 FIRE: 8 08:55:27 -901.475106 0.0004 FIRE: 9 08:55:27 -901.475106 0.0003 FIRE: 10 08:55:27 -901.475106 0.0003 FIRE: 11 08:55:27 -901.475107 0.0003 FIRE: 12 08:55:27 -901.475107 0.0003 FIRE: 13 08:55:27 -901.475107 0.0002 FIRE: 14 08:55:27 -901.475107 0.0002 FIRE: 15 08:55:27 -901.475107 0.0002 FIRE: 16 08:55:27 -901.475107 0.0001 FIRE: 17 08:55:27 -901.475107 0.0001 FIRE: 18 08:55:27 -901.475107 0.0001 FIRE: 19 08:55:27 -901.475107 0.0000 Optimization terminated successfully. Current function value: 1.224921 Iterations: 308 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.22492114937 Vacancy Formation Energy (unrelaxed): 1.28142588622 Unrelaxed Cell Volume: 3023.46882222 Relaxed Cell Volume: 3019.70068625 Relaxation Volume: 3.76813597467 Relaxed Cell Vector: [14.453998454355098, -5.033986887840015e-07, 14.453999012789708, -1.390893658253644e-06, 8.354920712847225e-07, 14.453999875966979] Unrelaxed Cell Vector: [14.46000683308, 0.0, 14.46000683308, 0.0, 0.0, 14.46000683308] Relaxed Cell: [[ 1.44539985e+01 0.00000000e+00 0.00000000e+00] [-5.03398689e-07 1.44539990e+01 0.00000000e+00] [-1.39089366e-06 8.35492071e-07 1.44539999e+01]] Unrelaxed Cell: [[14.46000683 0. 0. ] [ 0. 14.46000683 0. ] [ 0. 0. 14.46000683]] Supercell Size: 5 Unrelaxed Cell: [[18.07500854 0. 0. ] [ 0. 18.07500854 0. ] [ 0. 0. 18.07500854]] Unrelaxed Cell Vector: [18.075008541349998, 0.0, 18.075008541349998, 0.0, 0.0, 18.075008541349998] Unrelaxed Cell Energy: -1770.00005458 Energy of Unrelaxed Cell With Vacancy: -1770.00005458 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 08:55:34 -1765.178629 0.2220 FIRE: 1 08:55:34 -1765.184453 0.2065 FIRE: 2 08:55:34 -1765.194527 0.1767 FIRE: 3 08:55:34 -1765.206194 0.1346 FIRE: 4 08:55:34 -1765.216548 0.0845 FIRE: 5 08:55:34 -1765.223447 0.0362 FIRE: 6 08:55:34 -1765.226260 0.0408 FIRE: 7 08:55:34 -1765.226134 0.0611 FIRE: 8 08:55:34 -1765.226363 0.0595 FIRE: 9 08:55:34 -1765.226801 0.0565 FIRE: 10 08:55:34 -1765.227413 0.0521 FIRE: 11 08:55:34 -1765.228147 0.0463 FIRE: 12 08:55:34 -1765.228945 0.0394 FIRE: 13 08:55:34 -1765.229743 0.0315 FIRE: 14 08:55:34 -1765.230482 0.0228 FIRE: 15 08:55:34 -1765.231171 0.0137 FIRE: 16 08:55:34 -1765.231724 0.0126 FIRE: 17 08:55:34 -1765.232078 0.0111 FIRE: 18 08:55:34 -1765.232234 0.0211 FIRE: 19 08:55:34 -1765.232281 0.0293 FIRE: 20 08:55:34 -1765.232307 0.0289 FIRE: 21 08:55:34 -1765.232356 0.0281 FIRE: 22 08:55:34 -1765.232427 0.0269 FIRE: 23 08:55:34 -1765.232515 0.0253 FIRE: 24 08:55:34 -1765.232617 0.0234 FIRE: 25 08:55:34 -1765.232727 0.0212 FIRE: 26 08:55:34 -1765.232839 0.0187 FIRE: 27 08:55:34 -1765.232960 0.0157 FIRE: 28 08:55:34 -1765.233084 0.0121 FIRE: 29 08:55:34 -1765.233201 0.0080 FIRE: 30 08:55:34 -1765.233302 0.0040 FIRE: 31 08:55:34 -1765.233383 0.0056 FIRE: 32 08:55:34 -1765.233447 0.0068 FIRE: 33 08:55:34 -1765.233510 0.0083 FIRE: 34 08:55:34 -1765.233588 0.0102 FIRE: 35 08:55:34 -1765.233691 0.0105 FIRE: 36 08:55:34 -1765.233812 0.0088 FIRE: 37 08:55:34 -1765.233914 0.0050 FIRE: 38 08:55:34 -1765.233951 0.0023 FIRE: 39 08:55:34 -1765.233952 0.0022 FIRE: 40 08:55:34 -1765.233955 0.0020 FIRE: 41 08:55:34 -1765.233958 0.0018 FIRE: 42 08:55:34 -1765.233962 0.0015 FIRE: 43 08:55:34 -1765.233966 0.0011 FIRE: 44 08:55:34 -1765.233968 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225053 Iterations: 288 Function evaluations: 560 Current VFE: 1.2250530807 Energy of Supercell: -1770.00005458 Unrelaxed Cell Volume: 5905.2125434 Current Relaxed Cell Volume: 5901.44991921 Current Relaxation Volume: 3.76262419414 Current Cell: [[1.80711699e+01 0.00000000e+00 0.00000000e+00] [4.21351950e-05 1.80711687e+01 0.00000000e+00] [3.32416369e-05 3.65127854e-05 1.80711678e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 08:55:47 -1765.235001 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225053 Iterations: 221 Function evaluations: 442 Step Time Energy fmax FIRE: 0 08:55:55 -1765.235001 0.0007 FIRE: 1 08:55:55 -1765.235002 0.0006 FIRE: 2 08:55:55 -1765.235003 0.0005 FIRE: 3 08:55:55 -1765.235003 0.0003 FIRE: 4 08:55:55 -1765.235004 0.0003 FIRE: 5 08:55:55 -1765.235005 0.0003 FIRE: 6 08:55:55 -1765.235006 0.0003 FIRE: 7 08:55:55 -1765.235006 0.0003 FIRE: 8 08:55:55 -1765.235007 0.0003 FIRE: 9 08:55:55 -1765.235007 0.0003 FIRE: 10 08:55:55 -1765.235008 0.0001 FIRE: 11 08:55:55 -1765.235008 0.0003 FIRE: 12 08:55:55 -1765.235008 0.0003 FIRE: 13 08:55:55 -1765.235008 0.0003 FIRE: 14 08:55:55 -1765.235008 0.0002 FIRE: 15 08:55:55 -1765.235008 0.0002 FIRE: 16 08:55:55 -1765.235008 0.0001 FIRE: 17 08:55:55 -1765.235008 0.0001 FIRE: 18 08:55:55 -1765.235008 0.0001 FIRE: 19 08:55:55 -1765.235008 0.0001 Optimization terminated successfully. Current function value: 1.225047 Iterations: 269 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.22504662694 Vacancy Formation Energy (unrelaxed): 1.28142588622 Unrelaxed Cell Volume: 5905.2125434 Relaxed Cell Volume: 5901.44991921 Relaxation Volume: 3.76262419414 Relaxed Cell Vector: [18.071170703297025, -3.33840665151158e-07, 18.07116938910542, 1.2019742535083677e-07, -4.572139369158713e-07, 18.071167263435633] Unrelaxed Cell Vector: [18.075008541349998, 0.0, 18.075008541349998, 0.0, 0.0, 18.075008541349998] Relaxed Cell: [[ 1.80711707e+01 0.00000000e+00 0.00000000e+00] [-3.33840665e-07 1.80711694e+01 0.00000000e+00] [ 1.20197425e-07 -4.57213937e-07 1.80711673e+01]] Unrelaxed Cell: [[18.07500854 0. 0. ] [ 0. 18.07500854 0. ] [ 0. 0. 18.07500854]] Supercell Size: 6 Unrelaxed Cell: [[21.69001025 0. 0. ] [ 0. 21.69001025 0. ] [ 0. 0. 21.69001025]] Unrelaxed Cell Vector: [21.69001024962, 0.0, 21.69001024962, 0.0, 0.0, 21.69001024962] Unrelaxed Cell Energy: -3058.56009431 Energy of Unrelaxed Cell With Vacancy: -3058.56009431 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 08:56:07 -3053.738668 0.2220 FIRE: 1 08:56:07 -3053.744493 0.2065 FIRE: 2 08:56:07 -3053.754567 0.1767 FIRE: 3 08:56:07 -3053.766234 0.1346 FIRE: 4 08:56:07 -3053.776588 0.0845 FIRE: 5 08:56:07 -3053.783487 0.0362 FIRE: 6 08:56:07 -3053.786299 0.0408 FIRE: 7 08:56:07 -3053.786173 0.0611 FIRE: 8 08:56:07 -3053.786402 0.0595 FIRE: 9 08:56:07 -3053.786840 0.0565 FIRE: 10 08:56:07 -3053.787452 0.0521 FIRE: 11 08:56:07 -3053.788186 0.0463 FIRE: 12 08:56:07 -3053.788984 0.0394 FIRE: 13 08:56:07 -3053.789782 0.0315 FIRE: 14 08:56:07 -3053.790522 0.0228 FIRE: 15 08:56:07 -3053.791211 0.0137 FIRE: 16 08:56:07 -3053.791765 0.0126 FIRE: 17 08:56:07 -3053.792120 0.0111 FIRE: 18 08:56:07 -3053.792278 0.0211 FIRE: 19 08:56:07 -3053.792329 0.0293 FIRE: 20 08:56:07 -3053.792354 0.0289 FIRE: 21 08:56:07 -3053.792404 0.0281 FIRE: 22 08:56:07 -3053.792476 0.0269 FIRE: 23 08:56:07 -3053.792566 0.0253 FIRE: 24 08:56:07 -3053.792669 0.0234 FIRE: 25 08:56:07 -3053.792780 0.0212 FIRE: 26 08:56:07 -3053.792895 0.0187 FIRE: 27 08:56:07 -3053.793020 0.0157 FIRE: 28 08:56:07 -3053.793148 0.0121 FIRE: 29 08:56:07 -3053.793271 0.0081 FIRE: 30 08:56:07 -3053.793381 0.0040 FIRE: 31 08:56:07 -3053.793474 0.0056 FIRE: 32 08:56:07 -3053.793554 0.0069 FIRE: 33 08:56:07 -3053.793636 0.0082 FIRE: 34 08:56:07 -3053.793739 0.0102 FIRE: 35 08:56:07 -3053.793874 0.0104 FIRE: 36 08:56:07 -3053.794032 0.0087 FIRE: 37 08:56:07 -3053.794182 0.0050 FIRE: 38 08:56:07 -3053.794272 0.0021 FIRE: 39 08:56:07 -3053.794286 0.0050 FIRE: 40 08:56:07 -3053.794291 0.0048 FIRE: 41 08:56:07 -3053.794300 0.0042 FIRE: 42 08:56:07 -3053.794312 0.0034 FIRE: 43 08:56:07 -3053.794324 0.0025 FIRE: 44 08:56:07 -3053.794335 0.0016 FIRE: 45 08:56:07 -3053.794343 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225154 Iterations: 238 Function evaluations: 480 Current VFE: 1.22515414729 Energy of Supercell: -3058.56009431 Unrelaxed Cell Volume: 10204.207275 Current Relaxed Cell Volume: 10200.4488312 Current Relaxation Volume: 3.75844381686 Current Cell: [[2.16873469e+01 0.00000000e+00 0.00000000e+00] [4.60730433e-05 2.16873434e+01 0.00000000e+00] [3.74485849e-05 4.42491055e-05 2.16873505e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 08:56:23 -3053.794940 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.225154 Iterations: 218 Function evaluations: 435 Step Time Energy fmax FIRE: 0 08:56:38 -3053.794940 0.0008 FIRE: 1 08:56:38 -3053.794941 0.0007 FIRE: 2 08:56:38 -3053.794943 0.0006 FIRE: 3 08:56:38 -3053.794946 0.0006 FIRE: 4 08:56:38 -3053.794949 0.0006 FIRE: 5 08:56:38 -3053.794952 0.0006 FIRE: 6 08:56:38 -3053.794955 0.0005 FIRE: 7 08:56:38 -3053.794958 0.0006 FIRE: 8 08:56:38 -3053.794960 0.0006 FIRE: 9 08:56:38 -3053.794963 0.0004 FIRE: 10 08:56:38 -3053.794964 0.0002 FIRE: 11 08:56:38 -3053.794965 0.0003 FIRE: 12 08:56:38 -3053.794965 0.0003 FIRE: 13 08:56:38 -3053.794965 0.0003 FIRE: 14 08:56:38 -3053.794965 0.0003 FIRE: 15 08:56:38 -3053.794966 0.0002 FIRE: 16 08:56:38 -3053.794966 0.0002 FIRE: 17 08:56:38 -3053.794966 0.0002 FIRE: 18 08:56:38 -3053.794966 0.0002 FIRE: 19 08:56:38 -3053.794966 0.0002 Optimization terminated successfully. Current function value: 1.225128 Iterations: 271 Function evaluations: 555 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.22512781402 Vacancy Formation Energy (unrelaxed): 1.28142588625 Unrelaxed Cell Volume: 10204.207275 Relaxed Cell Volume: 10200.4488312 Relaxation Volume: 3.75844381686 Relaxed Cell Vector: [21.68734597862829, 9.76667192139684e-07, 21.687345626783653, 3.121099045451652e-06, -4.422029686747088e-08, 21.687347046950613] Unrelaxed Cell Vector: [21.69001024962, 0.0, 21.69001024962, 0.0, 0.0, 21.69001024962] Relaxed Cell: [[ 2.16873460e+01 0.00000000e+00 0.00000000e+00] [ 9.76667192e-07 2.16873456e+01 0.00000000e+00] [ 3.12109905e-06 -4.42202969e-08 2.16873470e+01]] Unrelaxed Cell: [[21.69001025 0. 0. ] [ 0. 21.69001025 0. ] [ 0. 0. 21.69001025]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2814258862184715, 1.2814258862222232, 1.2814258862490533] Formation Energy By Size: [1.224921149367674, 1.2250466269374556, 1.2251278140224713] Relaxation Volume By Size: [3.768135974665711, 3.7626241941416083, 3.7584438168596535] [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: [1.28142589 1.28142589] Fitting Results: (array([ 1.28142589e+00, -4.92010358e-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: [1.22492115 1.22504663] Fitting Results: (array([ 1.22517828, -0.01645607]), 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: [3.76813597 3.76262419] Fitting Results: (array([3.75684134, 0.72285646]), 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: [1.28142589 1.28142589] Fitting Results: (array([ 1.28142589e+00, -7.96056546e-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: [1.22504663 1.22512781] Fitting Results: (array([ 1.22523933, -0.02408848]), 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: [3.76262419 3.75844382] Fitting Results: (array([3.75270154, 1.24033172]), 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: [1.28142589 1.28142589 1.28142589] Fitting Results: (array([ 1.28142589e+00, -2.39129368e-09]), array([1.93481795e-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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22520513, -0.01839698]), array([2.02066584e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.76813597 3.76262419 3.75844382] Fitting Results: (array([3.75502061, 0.85444935]), array([9.28862255e-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: [1.28142589 1.28142589 1.28142589] Fitting Results: (array([ 1.28142589e+00, -4.03519517e-08, 1.31786069e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22528867, -0.05719065, 0.13467801]), 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: [3.76813597 3.76262419 3.75844382] Fitting Results: (array([ 3.7493568 , 3.48465276, -9.13114224]), 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: [1.28142589 1.28142589 1.28142589] Fitting Results: (array([ 1.28142589e+00, -2.24271343e-08, 2.54743287e-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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.2252743 , -0.03887249, 0.26033343]), 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: [3.76813597 3.76262419 3.75844382] Fitting Results: (array([ 3.75033089, 2.24268494, -17.65055444]), 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: [1.28142589 1.28142589 1.28142589] Fitting Results: (array([ 1.28142589e+00, -1.65391441e-08, 6.79241361e-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: [1.22492115 1.22504663 1.22512781] Fitting Results: (array([ 1.22526504, -0.03285529, 0.69414679]), 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: [3.76813597 3.76262419 3.75844382] Fitting Results: (array([ 3.75095847, 1.83472014, -47.06301301]), 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([1.2814258862261583, 1.281425886285908]) list([1.2814258862524373]) list([1.2814258863341814]) list([1.2814258863201227]) list([1.2814258863110644])] Formation Energy Fits By Size: [list([1.225178275535259, 1.225239334743647]) list([1.2252051300476747]) list([1.2252886673490995]) list([1.2252743001618918]) list([1.2252650438840198])] Relaxation Volume Fits By Size: [list([3.756841342444187, 3.7527015403734523]) list([3.7550206118935803]) list([3.7493567996275603]) list([3.7503308920359544]) list([3.7509584658173516])] [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" 1.281425886285908 "source-unit" "eV" "source-std-uncert-value" 2.633326357686078e-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" 3.61500170827 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500170827 "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" 3.540000109157122 "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" 3.61500170827 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500170827 "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" 1.225239334743647 "source-unit" "eV" "source-std-uncert-value" 5.592089708987196e-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" 3.61500170827 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500170827 "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" 3.540000109157122 "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" 3.61500170827 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500170827 "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" 3.7527015403734523 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0034992998152577 } "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" 3.61500170827 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500170827 "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" ] } } ]