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 MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 [3.6133156493306164] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.4532626 0. 0. ] [ 0. 14.4532626 0. ] [ 0. 0. 14.4532626]] Unrelaxed Cell Vector: [14.453262597322466, 0.0, 14.453262597322466, 0.0, 0.0, 14.453262597322466] Unrelaxed Cell Energy: -906.2400001081613 Energy of Unrelaxed Cell With Vacancy: -906.2400001081613 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:40 -901.572394* 0.0768 FIRE: 1 19:10:40 -901.573564* 0.0726 FIRE: 2 19:10:40 -901.575683* 0.0646 FIRE: 3 19:10:40 -901.578363* 0.0533 FIRE: 4 19:10:40 -901.581139* 0.0399 FIRE: 5 19:10:40 -901.583573* 0.0295 FIRE: 6 19:10:40 -901.585349* 0.0179 FIRE: 7 19:10:40 -901.586352* 0.0146 FIRE: 8 19:10:40 -901.586673* 0.0146 FIRE: 9 19:10:40 -901.586704* 0.0143 FIRE: 10 19:10:40 -901.586764* 0.0136 FIRE: 11 19:10:40 -901.586847* 0.0125 FIRE: 12 19:10:40 -901.586949* 0.0112 FIRE: 13 19:10:40 -901.587062* 0.0096 FIRE: 14 19:10:40 -901.587178* 0.0077 FIRE: 15 19:10:40 -901.587289* 0.0059 FIRE: 16 19:10:40 -901.587399* 0.0047 FIRE: 17 19:10:40 -901.587496* 0.0044 FIRE: 18 19:10:40 -901.587568* 0.0039 FIRE: 19 19:10:40 -901.587609* 0.0045 FIRE: 20 19:10:40 -901.587621* 0.0064 FIRE: 21 19:10:40 -901.587623* 0.0064 FIRE: 22 19:10:40 -901.587628* 0.0062 FIRE: 23 19:10:40 -901.587634* 0.0059 FIRE: 24 19:10:40 -901.587642* 0.0056 FIRE: 25 19:10:40 -901.587650* 0.0052 FIRE: 26 19:10:40 -901.587660* 0.0047 FIRE: 27 19:10:40 -901.587670* 0.0042 FIRE: 28 19:10:40 -901.587680* 0.0036 FIRE: 29 19:10:40 -901.587691* 0.0028 FIRE: 30 19:10:40 -901.587701* 0.0020 FIRE: 31 19:10:40 -901.587709* 0.0013 FIRE: 32 19:10:40 -901.587714* 0.0013 FIRE: 33 19:10:40 -901.587717* 0.0017 FIRE: 34 19:10:40 -901.587719* 0.0019 FIRE: 35 19:10:40 -901.587719* 0.0019 FIRE: 36 19:10:40 -901.587720* 0.0018 FIRE: 37 19:10:40 -901.587720* 0.0017 FIRE: 38 19:10:40 -901.587721* 0.0016 FIRE: 39 19:10:40 -901.587723* 0.0015 FIRE: 40 19:10:40 -901.587724* 0.0013 FIRE: 41 19:10:40 -901.587725* 0.0011 FIRE: 42 19:10:40 -901.587727* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111030 Iterations: 384 Function evaluations: 698 Current VFE: 1.1110304381072638 Energy of Supercell: -906.2400001081613 Unrelaxed Cell Volume: 3019.240301907865 Current Relaxed Cell Volume: 3016.321617838725 Current Relaxation Volume: 2.9186840691399993 Current Cell: [[1.44486042e+01 0.00000000e+00 0.00000000e+00] [4.40247490e-05 1.44486021e+01 0.00000000e+00] [3.84407497e-05 7.36522310e-05 1.44486051e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:57 -901.588970* 0.0016 FIRE: 1 19:10:57 -901.588970* 0.0016 FIRE: 2 19:10:57 -901.588972* 0.0014 FIRE: 3 19:10:57 -901.588973* 0.0012 FIRE: 4 19:10:57 -901.588975* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111025 Iterations: 303 Function evaluations: 561 Current VFE: 1.1110248972488534 Energy of Supercell: -906.2400001081613 Unrelaxed Cell Volume: 3019.240301907865 Current Relaxed Cell Volume: 3016.318736802415 Current Relaxation Volume: 2.9215651054500995 Current Cell: [[ 1.44485989e+01 0.00000000e+00 0.00000000e+00] [ 5.95699935e-08 1.44485991e+01 0.00000000e+00] [ 3.04656685e-07 -9.56072172e-08 1.44485997e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:15 -901.588975* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111025 Iterations: 123 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:22 -901.588975* 0.0009 FIRE: 1 19:11:22 -901.588975* 0.0008 FIRE: 2 19:11:22 -901.588976* 0.0008 FIRE: 3 19:11:22 -901.588977* 0.0007 FIRE: 4 19:11:22 -901.588977* 0.0006 FIRE: 5 19:11:22 -901.588978* 0.0004 FIRE: 6 19:11:22 -901.588979* 0.0003 FIRE: 7 19:11:23 -901.588980* 0.0003 FIRE: 8 19:11:23 -901.588980* 0.0003 FIRE: 9 19:11:23 -901.588981* 0.0001 FIRE: 10 19:11:23 -901.588981* 0.0002 FIRE: 11 19:11:23 -901.588981* 0.0002 FIRE: 12 19:11:23 -901.588981* 0.0002 FIRE: 13 19:11:23 -901.588981* 0.0001 FIRE: 14 19:11:23 -901.588981* 0.0001 FIRE: 15 19:11:23 -901.588981* 0.0001 FIRE: 16 19:11:23 -901.588981* 0.0001 FIRE: 17 19:11:23 -901.588981* 0.0001 FIRE: 18 19:11:23 -901.588981* 0.0001 FIRE: 19 19:11:23 -901.588981* 0.0000 FIRE: 20 19:11:23 -901.588981* 0.0000 Optimization terminated successfully. Current function value: 1.111019 Iterations: 198 Function evaluations: 453 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1110193423620558 Vacancy Formation Energy (unrelaxed): 1.1276056117093276 Unrelaxed Cell Volume: 3019.240301907865 Relaxed Cell Volume: 3016.318736802415 Relaxation Volume: 2.9215651054500995 Relaxed Cell Vector: [14.448589038361522, 6.039900309102586e-08, 14.44858890160867, 3.1565739213494317e-07, -9.389460735032796e-08, 14.448589209577431] Unrelaxed Cell Vector: [14.453262597322466, 0.0, 14.453262597322466, 0.0, 0.0, 14.453262597322466] Relaxed Cell: [[ 1.44485890e+01 0.00000000e+00 0.00000000e+00] [ 6.03990031e-08 1.44485889e+01 0.00000000e+00] [ 3.15657392e-07 -9.38946074e-08 1.44485892e+01]] Unrelaxed Cell: [[14.4532626 0. 0. ] [ 0. 14.4532626 0. ] [ 0. 0. 14.4532626]] Supercell Size: 5 Unrelaxed Cell: [[18.06657825 0. 0. ] [ 0. 18.06657825 0. ] [ 0. 0. 18.06657825]] Unrelaxed Cell Vector: [18.066578246653084, 0.0, 18.066578246653084, 0.0, 0.0, 18.066578246653084] Unrelaxed Cell Energy: -1770.0000002113088 Energy of Unrelaxed Cell With Vacancy: -1770.0000002113088 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:36 -1765.332395* 0.0768 FIRE: 1 19:11:36 -1765.333564* 0.0726 FIRE: 2 19:11:36 -1765.335683* 0.0646 FIRE: 3 19:11:37 -1765.338363* 0.0533 FIRE: 4 19:11:37 -1765.341141* 0.0399 FIRE: 5 19:11:37 -1765.343577* 0.0295 FIRE: 6 19:11:37 -1765.345364* 0.0179 FIRE: 7 19:11:37 -1765.346389* 0.0152 FIRE: 8 19:11:37 -1765.346762* 0.0144 FIRE: 9 19:11:37 -1765.346796* 0.0141 FIRE: 10 19:11:37 -1765.346861* 0.0133 FIRE: 11 19:11:37 -1765.346954* 0.0123 FIRE: 12 19:11:37 -1765.347067* 0.0109 FIRE: 13 19:11:37 -1765.347194* 0.0093 FIRE: 14 19:11:37 -1765.347326* 0.0074 FIRE: 15 19:11:37 -1765.347456* 0.0060 FIRE: 16 19:11:37 -1765.347588* 0.0049 FIRE: 17 19:11:37 -1765.347713* 0.0046 FIRE: 18 19:11:37 -1765.347820* 0.0042 FIRE: 19 19:11:37 -1765.347902* 0.0051 FIRE: 20 19:11:37 -1765.347959* 0.0071 FIRE: 21 19:11:37 -1765.348002* 0.0082 FIRE: 22 19:11:37 -1765.348043* 0.0082 FIRE: 23 19:11:37 -1765.348086* 0.0069 FIRE: 24 19:11:37 -1765.348127* 0.0044 FIRE: 25 19:11:37 -1765.348147* 0.0028 FIRE: 26 19:11:37 -1765.348151* 0.0027 FIRE: 27 19:11:37 -1765.348159* 0.0025 FIRE: 28 19:11:38 -1765.348169* 0.0022 FIRE: 29 19:11:38 -1765.348181* 0.0019 FIRE: 30 19:11:38 -1765.348193* 0.0017 FIRE: 31 19:11:38 -1765.348204* 0.0014 FIRE: 32 19:11:38 -1765.348213* 0.0011 FIRE: 33 19:11:38 -1765.348221* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111138 Iterations: 502 Function evaluations: 880 Current VFE: 1.1111380853781156 Energy of Supercell: -1770.0000002113088 Unrelaxed Cell Volume: 5896.953714663803 Current Relaxed Cell Volume: 5894.028045214934 Current Relaxation Volume: 2.9256694488694848 Current Cell: [[ 1.80635898e+01 0.00000000e+00 0.00000000e+00] [-4.66898978e-08 1.80635898e+01 0.00000000e+00] [ 1.20031098e-07 1.20285973e-08 1.80635902e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:29 -1765.348862* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111138 Iterations: 130 Function evaluations: 307 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:42 -1765.348862* 0.0009 FIRE: 1 19:12:43 -1765.348863* 0.0008 FIRE: 2 19:12:43 -1765.348864* 0.0008 FIRE: 3 19:12:43 -1765.348866* 0.0007 FIRE: 4 19:12:43 -1765.348868* 0.0007 FIRE: 5 19:12:43 -1765.348870* 0.0006 FIRE: 6 19:12:43 -1765.348872* 0.0005 FIRE: 7 19:12:43 -1765.348873* 0.0004 FIRE: 8 19:12:43 -1765.348873* 0.0005 FIRE: 9 19:12:43 -1765.348874* 0.0006 FIRE: 10 19:12:43 -1765.348874* 0.0006 FIRE: 11 19:12:43 -1765.348874* 0.0005 FIRE: 12 19:12:43 -1765.348874* 0.0005 FIRE: 13 19:12:43 -1765.348874* 0.0005 FIRE: 14 19:12:43 -1765.348874* 0.0004 FIRE: 15 19:12:43 -1765.348874* 0.0004 FIRE: 16 19:12:43 -1765.348874* 0.0003 FIRE: 17 19:12:43 -1765.348875* 0.0002 FIRE: 18 19:12:43 -1765.348875* 0.0001 FIRE: 19 19:12:43 -1765.348875* 0.0001 FIRE: 20 19:12:43 -1765.348875* 0.0000 Optimization terminated successfully. Current function value: 1.111125 Iterations: 208 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1111253477913579 Vacancy Formation Energy (unrelaxed): 1.1276056117096687 Unrelaxed Cell Volume: 5896.953714663803 Relaxed Cell Volume: 5894.028045214934 Relaxation Volume: 2.9256694488694848 Relaxed Cell Vector: [18.063588286161245, -4.691924430987687e-08, 18.06358937651091, 1.242814729396012e-07, 1.180085471995231e-08, 18.06358875203282] Unrelaxed Cell Vector: [18.066578246653084, 0.0, 18.066578246653084, 0.0, 0.0, 18.066578246653084] Relaxed Cell: [[ 1.80635883e+01 0.00000000e+00 0.00000000e+00] [-4.69192443e-08 1.80635894e+01 0.00000000e+00] [ 1.24281473e-07 1.18008547e-08 1.80635888e+01]] Unrelaxed Cell: [[18.06657825 0. 0. ] [ 0. 18.06657825 0. ] [ 0. 0. 18.06657825]] Supercell Size: 6 Unrelaxed Cell: [[21.6798939 0. 0. ] [ 0. 21.6798939 0. ] [ 0. 0. 21.6798939]] Unrelaxed Cell Vector: [21.6798938959837, 0.0, 21.6798938959837, 0.0, 0.0, 21.6798938959837] Unrelaxed Cell Energy: -3058.5600003653003 Energy of Unrelaxed Cell With Vacancy: -3058.5600003653003 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:04 -3053.892395* 0.0768 FIRE: 1 19:13:04 -3053.893564* 0.0726 FIRE: 2 19:13:04 -3053.895683* 0.0646 FIRE: 3 19:13:04 -3053.898364* 0.0533 FIRE: 4 19:13:04 -3053.901141* 0.0399 FIRE: 5 19:13:04 -3053.903578* 0.0295 FIRE: 6 19:13:04 -3053.905364* 0.0179 FIRE: 7 19:13:04 -3053.906389* 0.0152 FIRE: 8 19:13:04 -3053.906764* 0.0144 FIRE: 9 19:13:04 -3053.906798* 0.0141 FIRE: 10 19:13:04 -3053.906864* 0.0133 FIRE: 11 19:13:04 -3053.906957* 0.0123 FIRE: 12 19:13:04 -3053.907072* 0.0109 FIRE: 13 19:13:04 -3053.907200* 0.0093 FIRE: 14 19:13:04 -3053.907334* 0.0074 FIRE: 15 19:13:04 -3053.907466* 0.0060 FIRE: 16 19:13:04 -3053.907602* 0.0049 FIRE: 17 19:13:04 -3053.907732* 0.0046 FIRE: 18 19:13:04 -3053.907845* 0.0042 FIRE: 19 19:13:04 -3053.907937* 0.0051 FIRE: 20 19:13:04 -3053.908008* 0.0072 FIRE: 21 19:13:04 -3053.908070* 0.0083 FIRE: 22 19:13:04 -3053.908134* 0.0084 FIRE: 23 19:13:04 -3053.908208* 0.0071 FIRE: 24 19:13:04 -3053.908284* 0.0046 FIRE: 25 19:13:04 -3053.908341* 0.0029 FIRE: 26 19:13:04 -3053.908356* 0.0026 FIRE: 27 19:13:04 -3053.908360* 0.0025 FIRE: 28 19:13:04 -3053.908367* 0.0023 FIRE: 29 19:13:04 -3053.908376* 0.0021 FIRE: 30 19:13:04 -3053.908387* 0.0018 FIRE: 31 19:13:04 -3053.908397* 0.0015 FIRE: 32 19:13:04 -3053.908406* 0.0012 FIRE: 33 19:13:04 -3053.908413* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111215 Iterations: 389 Function evaluations: 691 Current VFE: 1.111215369574893 Energy of Supercell: -3058.5600003653003 Unrelaxed Cell Volume: 10189.936018939043 Current Relaxed Cell Volume: 10187.007776219294 Current Relaxation Volume: 2.928242719748596 Current Cell: [[ 2.16778166e+01 0.00000000e+00 0.00000000e+00] [ 3.90648487e-07 2.16778172e+01 0.00000000e+00] [-2.39019876e-08 -1.46568280e-07 2.16778172e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:52 -3053.908785* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111215 Iterations: 125 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:17 -3053.908785* 0.0009 FIRE: 1 19:14:17 -3053.908786* 0.0008 FIRE: 2 19:14:18 -3053.908788* 0.0007 FIRE: 3 19:14:18 -3053.908790* 0.0007 FIRE: 4 19:14:18 -3053.908793* 0.0006 FIRE: 5 19:14:18 -3053.908796* 0.0006 FIRE: 6 19:14:18 -3053.908798* 0.0005 FIRE: 7 19:14:18 -3053.908801* 0.0004 FIRE: 8 19:14:18 -3053.908803* 0.0004 FIRE: 9 19:14:18 -3053.908804* 0.0004 FIRE: 10 19:14:18 -3053.908804* 0.0003 FIRE: 11 19:14:18 -3053.908804* 0.0003 FIRE: 12 19:14:18 -3053.908804* 0.0003 FIRE: 13 19:14:18 -3053.908804* 0.0002 FIRE: 14 19:14:18 -3053.908804* 0.0002 FIRE: 15 19:14:18 -3053.908804* 0.0002 FIRE: 16 19:14:18 -3053.908805* 0.0002 FIRE: 17 19:14:19 -3053.908805* 0.0001 FIRE: 18 19:14:19 -3053.908805* 0.0001 FIRE: 19 19:14:19 -3053.908805* 0.0001 FIRE: 20 19:14:19 -3053.908805* 0.0001 Optimization terminated successfully. Current function value: 1.111196 Iterations: 185 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1111955062756351 Vacancy Formation Energy (unrelaxed): 1.127605611709896 Unrelaxed Cell Volume: 10189.936018939043 Relaxed Cell Volume: 10187.007776219294 Relaxation Volume: 2.928242719748596 Relaxed Cell Vector: [21.677818714983474, 3.861933913521269e-07, 21.677819307408434, -2.4325105186740544e-08, -1.4883237770772979e-07, 21.677818130008475] Unrelaxed Cell Vector: [21.6798938959837, 0.0, 21.6798938959837, 0.0, 0.0, 21.6798938959837] Relaxed Cell: [[ 2.16778187e+01 0.00000000e+00 0.00000000e+00] [ 3.86193391e-07 2.16778193e+01 0.00000000e+00] [-2.43251052e-08 -1.48832378e-07 2.16778181e+01]] Unrelaxed Cell: [[21.6798939 0. 0. ] [ 0. 21.6798939 0. ] [ 0. 0. 21.6798939]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1276056117093276, 1.1276056117096687, 1.127605611709896] Formation Energy By Size: [1.1110193423620558, 1.1111253477913579, 1.1111955062756351] Relaxation Volume By Size: [2.9215651054500995, 2.9256694488694848, 2.928242719748596] [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: [1.12760561 1.12760561] Fitting Results: (array([ 1.12760561e+00, -4.47244748e-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: [1.11101934 1.11112535] Fitting Results: (array([ 1.11123657, -0.01390235]), 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: [2.92156511 2.92566945] Fitting Results: (array([ 2.92997565, -0.53827455]), 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: [1.12760561 1.12760561] Fitting Results: (array([ 1.12760561e+00, -6.74553115e-11]), 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: [1.11112535 1.11119551] Fitting Results: (array([ 1.11129188, -0.02081625]), 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: [2.92566945 2.92824272] Fitting Results: (array([ 2.93177743, -0.76349795]), 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: [1.12760561 1.12760561 1.12760561] Fitting Results: (array([ 1.12760561e+00, -5.05323410e-11]), array([1.78798849e-27]), 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: [1.11101934 1.11112535 1.11119551] Fitting Results: (array([ 1.11126089, -0.01566054]), array([1.65813008e-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: [2.92156511 2.92566945 2.92824272] Fitting Results: (array([ 2.93076809, -0.59554839]), array([1.75954014e-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: [1.12760561 1.12760561 1.12760561] Fitting Results: (array([ 1.12760561e+00, -1.65929740e-10, 4.00619247e-10]), 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: [1.11101934 1.11112535 1.11119551] Fitting Results: (array([ 1.11133657, -0.05080226, 0.1219997 ]), 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: [2.92156511 2.92566945 2.92824272] Fitting Results: (array([ 2.93323318, -1.74030529, 3.97419379]), 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: [1.12760561 1.12760561 1.12760561] Fitting Results: (array([ 1.12760561e+00, -1.11439705e-10, 7.74399483e-10]), 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: [1.11101934 1.11112535 1.11119551] Fitting Results: (array([ 1.11132355, -0.03420853, 0.23582617]), 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: [2.92156511 2.92566945 2.92824272] Fitting Results: (array([ 2.93280922, -1.19975728, 7.68214118]), 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: [1.12760561 1.12760561 1.12760561] Fitting Results: (array([ 1.12760561e+00, -9.35406892e-11, 2.06484012e-09]), 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: [1.11101934 1.11112535 1.11119551] Fitting Results: (array([ 1.11131517, -0.02875778, 0.62880121]), 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: [2.92156511 2.92566945 2.92824272] Fitting Results: (array([ 2.93253608, -1.02219667, 20.48347611]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.1276056117100255, 1.1276056117102085], [1.1276056117101065], [1.1276056117103557], [1.127605611710313], [1.1276056117102846]] Formation Energy Fits By Size: [[1.1112365666024284, 1.1112918778199723], [1.111260893085157], [1.1113365663533517], [1.1113235516641982], [1.1113151667536745]] Relaxation Volume Fits By Size: [[2.9299756452439203, 2.9317774324946275], [2.930768091123459], [2.9332331811342716], [2.9328092219080903], [2.9325360797580817]] [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" 1.1276056117102085 "source-unit" "eV" "source-std-uncert-value" 1.9863299257849576e-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" 3.6133156493306164 "source-unit" "angstrom" } "host-b" { "source-value" 3.6133156493306164 "source-unit" "angstrom" } "host-c" { "source-value" 3.6133156493306164 "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" 3.5400000004225745 "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" 3.6133156493306164 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6133156493306164 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6133156493306164 "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" 1.1112918778199723 "source-unit" "eV" "source-std-uncert-value" 4.890414780981947e-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" 3.6133156493306164 "source-unit" "angstrom" } "host-b" { "source-value" 3.6133156493306164 "source-unit" "angstrom" } "host-c" { "source-value" 3.6133156493306164 "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" 3.5400000004225745 "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" 3.6133156493306164 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6133156493306164 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6133156493306164 "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" 2.9317774324946275 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002815783293923538 } "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" 3.6133156493306164 "source-unit" "angstrom" } "host-b" { "source-value" 3.6133156493306164 "source-unit" "angstrom" } "host-c" { "source-value" 3.6133156493306164 "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" ] } } ]