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_WangOhLee_2020_CuMo__MO_380272712420_002 [3.613315671682358] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45326269 0. 0. ] [ 0. 14.45326269 0. ] [ 0. 0. 14.45326269]] Unrelaxed Cell Vector: [14.453262686729431, 0.0, 14.453262686729431, 0.0, 0.0, 14.453262686729431] Unrelaxed Cell Energy: -906.2400000347438 Energy of Unrelaxed Cell With Vacancy: -906.2400000347438 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:08 -901.572394* 0.0768 FIRE: 1 19:10:08 -901.573564* 0.0726 FIRE: 2 19:10:08 -901.575683* 0.0646 FIRE: 3 19:10:08 -901.578363* 0.0533 FIRE: 4 19:10:08 -901.581139* 0.0399 FIRE: 5 19:10:08 -901.583573* 0.0295 FIRE: 6 19:10:08 -901.585349* 0.0179 FIRE: 7 19:10:08 -901.586352* 0.0146 FIRE: 8 19:10:08 -901.586673* 0.0146 FIRE: 9 19:10:08 -901.586704* 0.0143 FIRE: 10 19:10:09 -901.586764* 0.0136 FIRE: 11 19:10:09 -901.586847* 0.0125 FIRE: 12 19:10:09 -901.586949* 0.0112 FIRE: 13 19:10:09 -901.587062* 0.0096 FIRE: 14 19:10:09 -901.587178* 0.0077 FIRE: 15 19:10:09 -901.587289* 0.0059 FIRE: 16 19:10:09 -901.587399* 0.0047 FIRE: 17 19:10:09 -901.587495* 0.0044 FIRE: 18 19:10:09 -901.587568* 0.0039 FIRE: 19 19:10:09 -901.587609* 0.0045 FIRE: 20 19:10:09 -901.587621* 0.0064 FIRE: 21 19:10:09 -901.587623* 0.0064 FIRE: 22 19:10:09 -901.587628* 0.0062 FIRE: 23 19:10:09 -901.587634* 0.0059 FIRE: 24 19:10:09 -901.587642* 0.0056 FIRE: 25 19:10:09 -901.587650* 0.0052 FIRE: 26 19:10:09 -901.587660* 0.0047 FIRE: 27 19:10:09 -901.587670* 0.0042 FIRE: 28 19:10:09 -901.587680* 0.0036 FIRE: 29 19:10:09 -901.587691* 0.0028 FIRE: 30 19:10:09 -901.587701* 0.0020 FIRE: 31 19:10:09 -901.587709* 0.0013 FIRE: 32 19:10:09 -901.587714* 0.0013 FIRE: 33 19:10:09 -901.587717* 0.0017 FIRE: 34 19:10:09 -901.587719* 0.0019 FIRE: 35 19:10:09 -901.587719* 0.0019 FIRE: 36 19:10:09 -901.587720* 0.0018 FIRE: 37 19:10:09 -901.587720* 0.0017 FIRE: 38 19:10:09 -901.587721* 0.0016 FIRE: 39 19:10:09 -901.587723* 0.0015 FIRE: 40 19:10:09 -901.587724* 0.0013 FIRE: 41 19:10:09 -901.587725* 0.0011 FIRE: 42 19:10:09 -901.587727* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111030 Iterations: 487 Function evaluations: 845 Current VFE: 1.1110303388993543 Energy of Supercell: -906.2400000347438 Unrelaxed Cell Volume: 3019.240357938352 Current Relaxed Cell Volume: 3016.3218866069838 Current Relaxation Volume: 2.918471331368437 Current Cell: [[ 1.44486042e+01 0.00000000e+00 0.00000000e+00] [ 9.83919977e-08 1.44486039e+01 0.00000000e+00] [ 1.16287499e-07 -6.96750213e-08 1.44486046e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:38 -901.588970* 0.0016 FIRE: 1 19:10:38 -901.588970* 0.0015 FIRE: 2 19:10:38 -901.588972* 0.0014 FIRE: 3 19:10:38 -901.588973* 0.0011 FIRE: 4 19:10:38 -901.588975* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111025 Iterations: 160 Function evaluations: 355 Current VFE: 1.1110248307713846 Energy of Supercell: -906.2400000347438 Unrelaxed Cell Volume: 3019.240357938352 Current Relaxed Cell Volume: 3016.3186960788944 Current Relaxation Volume: 2.9216618594577994 Current Cell: [[ 1.44485993e+01 0.00000000e+00 0.00000000e+00] [ 1.01423974e-07 1.44485989e+01 0.00000000e+00] [ 1.19686484e-07 -6.99058089e-08 1.44485992e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:50 -901.588975* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111025 Iterations: 125 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:56 -901.588975* 0.0009 FIRE: 1 19:10:56 -901.588975* 0.0008 FIRE: 2 19:10:56 -901.588976* 0.0008 FIRE: 3 19:10:56 -901.588977* 0.0007 FIRE: 4 19:10:56 -901.588977* 0.0006 FIRE: 5 19:10:56 -901.588978* 0.0004 FIRE: 6 19:10:56 -901.588979* 0.0003 FIRE: 7 19:10:56 -901.588980* 0.0003 FIRE: 8 19:10:56 -901.588980* 0.0003 FIRE: 9 19:10:56 -901.588981* 0.0001 FIRE: 10 19:10:56 -901.588981* 0.0002 FIRE: 11 19:10:56 -901.588981* 0.0002 FIRE: 12 19:10:56 -901.588981* 0.0002 FIRE: 13 19:10:56 -901.588981* 0.0001 FIRE: 14 19:10:56 -901.588981* 0.0001 FIRE: 15 19:10:56 -901.588981* 0.0001 FIRE: 16 19:10:56 -901.588981* 0.0001 FIRE: 17 19:10:56 -901.588981* 0.0001 FIRE: 18 19:10:56 -901.588981* 0.0001 FIRE: 19 19:10:56 -901.588981* 0.0000 FIRE: 20 19:10:56 -901.588981* 0.0000 Optimization terminated successfully. Current function value: 1.111019 Iterations: 175 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1110192760252176 Vacancy Formation Energy (unrelaxed): 1.1276056510631634 Unrelaxed Cell Volume: 3019.240357938352 Relaxed Cell Volume: 3016.3186960788944 Relaxation Volume: 2.9216618594577994 Relaxed Cell Vector: [14.448589017379927, 1.0462382872765946e-07, 14.448589352282058, 1.1784527991101068e-07, -7.088887341269863e-08, 14.448589353372087] Unrelaxed Cell Vector: [14.453262686729431, 0.0, 14.453262686729431, 0.0, 0.0, 14.453262686729431] Relaxed Cell: [[ 1.44485890e+01 0.00000000e+00 0.00000000e+00] [ 1.04623829e-07 1.44485894e+01 0.00000000e+00] [ 1.17845280e-07 -7.08888734e-08 1.44485894e+01]] Unrelaxed Cell: [[14.45326269 0. 0. ] [ 0. 14.45326269 0. ] [ 0. 0. 14.45326269]] Supercell Size: 5 Unrelaxed Cell: [[18.06657836 0. 0. ] [ 0. 18.06657836 0. ] [ 0. 0. 18.06657836]] Unrelaxed Cell Vector: [18.06657835841179, 0.0, 18.06657835841179, 0.0, 0.0, 18.06657835841179] Unrelaxed Cell Energy: -1770.0000000678667 Energy of Unrelaxed Cell With Vacancy: -1770.0000000678667 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:04 -1765.332394* 0.0768 FIRE: 1 19:11:04 -1765.333564* 0.0726 FIRE: 2 19:11:04 -1765.335683* 0.0646 FIRE: 3 19:11:04 -1765.338363* 0.0533 FIRE: 4 19:11:04 -1765.341140* 0.0399 FIRE: 5 19:11:04 -1765.343577* 0.0295 FIRE: 6 19:11:04 -1765.345364* 0.0179 FIRE: 7 19:11:04 -1765.346389* 0.0152 FIRE: 8 19:11:04 -1765.346762* 0.0144 FIRE: 9 19:11:04 -1765.346796* 0.0141 FIRE: 10 19:11:05 -1765.346861* 0.0133 FIRE: 11 19:11:05 -1765.346954* 0.0123 FIRE: 12 19:11:05 -1765.347067* 0.0109 FIRE: 13 19:11:05 -1765.347194* 0.0093 FIRE: 14 19:11:05 -1765.347326* 0.0074 FIRE: 15 19:11:05 -1765.347456* 0.0060 FIRE: 16 19:11:05 -1765.347588* 0.0049 FIRE: 17 19:11:05 -1765.347713* 0.0046 FIRE: 18 19:11:05 -1765.347820* 0.0042 FIRE: 19 19:11:05 -1765.347902* 0.0051 FIRE: 20 19:11:05 -1765.347959* 0.0071 FIRE: 21 19:11:05 -1765.348002* 0.0082 FIRE: 22 19:11:05 -1765.348042* 0.0082 FIRE: 23 19:11:05 -1765.348086* 0.0069 FIRE: 24 19:11:05 -1765.348127* 0.0044 FIRE: 25 19:11:05 -1765.348147* 0.0028 FIRE: 26 19:11:05 -1765.348151* 0.0027 FIRE: 27 19:11:05 -1765.348159* 0.0025 FIRE: 28 19:11:05 -1765.348169* 0.0022 FIRE: 29 19:11:05 -1765.348181* 0.0019 FIRE: 30 19:11:05 -1765.348193* 0.0017 FIRE: 31 19:11:05 -1765.348204* 0.0014 FIRE: 32 19:11:05 -1765.348213* 0.0011 FIRE: 33 19:11:06 -1765.348221* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111138 Iterations: 340 Function evaluations: 616 Current VFE: 1.1111380159738928 Energy of Supercell: -1770.0000000678667 Unrelaxed Cell Volume: 5896.953824098348 Current Relaxed Cell Volume: 5894.0279459956255 Current Relaxation Volume: 2.9258781027228906 Current Cell: [[1.80635914e+01 0.00000000e+00 0.00000000e+00] [1.77561721e-05 1.80635894e+01 0.00000000e+00] [2.49688155e-05 2.47301895e-05 1.80635888e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:34 -1765.348862* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111138 Iterations: 237 Function evaluations: 464 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:55 -1765.348862* 0.0009 FIRE: 1 19:11:55 -1765.348863* 0.0008 FIRE: 2 19:11:55 -1765.348864* 0.0008 FIRE: 3 19:11:55 -1765.348866* 0.0007 FIRE: 4 19:11:55 -1765.348868* 0.0007 FIRE: 5 19:11:55 -1765.348870* 0.0006 FIRE: 6 19:11:55 -1765.348871* 0.0005 FIRE: 7 19:11:55 -1765.348873* 0.0004 FIRE: 8 19:11:55 -1765.348873* 0.0005 FIRE: 9 19:11:55 -1765.348874* 0.0006 FIRE: 10 19:11:55 -1765.348874* 0.0006 FIRE: 11 19:11:55 -1765.348874* 0.0005 FIRE: 12 19:11:55 -1765.348874* 0.0005 FIRE: 13 19:11:55 -1765.348874* 0.0005 FIRE: 14 19:11:55 -1765.348874* 0.0004 FIRE: 15 19:11:55 -1765.348874* 0.0004 FIRE: 16 19:11:55 -1765.348874* 0.0003 FIRE: 17 19:11:55 -1765.348875* 0.0002 FIRE: 18 19:11:55 -1765.348875* 0.0001 FIRE: 19 19:11:55 -1765.348875* 0.0001 FIRE: 20 19:11:55 -1765.348875* 0.0000 Optimization terminated successfully. Current function value: 1.111125 Iterations: 327 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1111252721466371 Vacancy Formation Energy (unrelaxed): 1.1276056510628223 Unrelaxed Cell Volume: 5896.953824098348 Relaxed Cell Volume: 5894.0279459956255 Relaxation Volume: 2.9258781027228906 Relaxed Cell Vector: [18.063588598011957, 1.2721733248402153e-07, 18.063589023251907, -1.928407193086759e-07, -7.650301960082127e-09, 18.063589218910117] Unrelaxed Cell Vector: [18.06657835841179, 0.0, 18.06657835841179, 0.0, 0.0, 18.06657835841179] Relaxed Cell: [[ 1.80635886e+01 0.00000000e+00 0.00000000e+00] [ 1.27217332e-07 1.80635890e+01 0.00000000e+00] [-1.92840719e-07 -7.65030196e-09 1.80635892e+01]] Unrelaxed Cell: [[18.06657836 0. 0. ] [ 0. 18.06657836 0. ] [ 0. 0. 18.06657836]] Supercell Size: 6 Unrelaxed Cell: [[21.67989403 0. 0. ] [ 0. 21.67989403 0. ] [ 0. 0. 21.67989403]] Unrelaxed Cell Vector: [21.679894030094147, 0.0, 21.679894030094147, 0.0, 0.0, 21.679894030094147] Unrelaxed Cell Energy: -3058.5600001171224 Energy of Unrelaxed Cell With Vacancy: -3058.5600001171224 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:29 -3053.892394* 0.0768 FIRE: 1 19:12:29 -3053.893564* 0.0726 FIRE: 2 19:12:29 -3053.895683* 0.0646 FIRE: 3 19:12:29 -3053.898363* 0.0533 FIRE: 4 19:12:29 -3053.901141* 0.0399 FIRE: 5 19:12:29 -3053.903577* 0.0295 FIRE: 6 19:12:29 -3053.905364* 0.0179 FIRE: 7 19:12:29 -3053.906389* 0.0152 FIRE: 8 19:12:30 -3053.906764* 0.0144 FIRE: 9 19:12:30 -3053.906798* 0.0141 FIRE: 10 19:12:30 -3053.906864* 0.0133 FIRE: 11 19:12:30 -3053.906957* 0.0123 FIRE: 12 19:12:30 -3053.907072* 0.0109 FIRE: 13 19:12:30 -3053.907200* 0.0093 FIRE: 14 19:12:30 -3053.907334* 0.0074 FIRE: 15 19:12:30 -3053.907466* 0.0060 FIRE: 16 19:12:30 -3053.907602* 0.0049 FIRE: 17 19:12:30 -3053.907731* 0.0046 FIRE: 18 19:12:30 -3053.907845* 0.0042 FIRE: 19 19:12:31 -3053.907937* 0.0051 FIRE: 20 19:12:31 -3053.908008* 0.0072 FIRE: 21 19:12:31 -3053.908070* 0.0083 FIRE: 22 19:12:31 -3053.908134* 0.0084 FIRE: 23 19:12:31 -3053.908208* 0.0071 FIRE: 24 19:12:31 -3053.908284* 0.0046 FIRE: 25 19:12:31 -3053.908341* 0.0029 FIRE: 26 19:12:31 -3053.908356* 0.0026 FIRE: 27 19:12:31 -3053.908360* 0.0025 FIRE: 28 19:12:32 -3053.908367* 0.0023 FIRE: 29 19:12:32 -3053.908376* 0.0021 FIRE: 30 19:12:32 -3053.908387* 0.0018 FIRE: 31 19:12:32 -3053.908397* 0.0015 FIRE: 32 19:12:32 -3053.908406* 0.0012 FIRE: 33 19:12:32 -3053.908413* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111215 Iterations: 315 Function evaluations: 598 Current VFE: 1.1112152935920676 Energy of Supercell: -3058.5600001171224 Unrelaxed Cell Volume: 10189.936208041954 Current Relaxed Cell Volume: 10187.007609519535 Current Relaxation Volume: 2.928598522419634 Current Cell: [[ 2.16778165e+01 0.00000000e+00 0.00000000e+00] [-7.87583334e-08 2.16778177e+01 0.00000000e+00] [-8.58692248e-07 2.53697152e-06 2.16778165e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:20 -3053.908785* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111215 Iterations: 118 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:42 -3053.908785* 0.0009 FIRE: 1 19:13:42 -3053.908786* 0.0008 FIRE: 2 19:13:42 -3053.908788* 0.0007 FIRE: 3 19:13:42 -3053.908790* 0.0007 FIRE: 4 19:13:42 -3053.908793* 0.0006 FIRE: 5 19:13:43 -3053.908796* 0.0006 FIRE: 6 19:13:43 -3053.908798* 0.0005 FIRE: 7 19:13:43 -3053.908801* 0.0004 FIRE: 8 19:13:43 -3053.908802* 0.0004 FIRE: 9 19:13:43 -3053.908804* 0.0004 FIRE: 10 19:13:43 -3053.908804* 0.0003 FIRE: 11 19:13:43 -3053.908804* 0.0003 FIRE: 12 19:13:43 -3053.908804* 0.0003 FIRE: 13 19:13:43 -3053.908804* 0.0002 FIRE: 14 19:13:43 -3053.908804* 0.0002 FIRE: 15 19:13:43 -3053.908804* 0.0002 FIRE: 16 19:13:43 -3053.908804* 0.0002 FIRE: 17 19:13:43 -3053.908804* 0.0001 FIRE: 18 19:13:43 -3053.908805* 0.0001 FIRE: 19 19:13:43 -3053.908805* 0.0001 FIRE: 20 19:13:43 -3053.908805* 0.0001 Optimization terminated successfully. Current function value: 1.111195 Iterations: 163 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1111954296434305 Vacancy Formation Energy (unrelaxed): 1.1276056510619128 Unrelaxed Cell Volume: 10189.936208041954 Relaxed Cell Volume: 10187.007609519535 Relaxation Volume: 2.928598522419634 Relaxed Cell Vector: [21.677818399730143, -8.130488077769077e-08, 21.677818759009547, -8.537621542154015e-07, 2.5428307817513413e-06, 21.677819137339227] Unrelaxed Cell Vector: [21.679894030094147, 0.0, 21.679894030094147, 0.0, 0.0, 21.679894030094147] Relaxed Cell: [[ 2.16778184e+01 0.00000000e+00 0.00000000e+00] [-8.13048808e-08 2.16778188e+01 0.00000000e+00] [-8.53762154e-07 2.54283078e-06 2.16778191e+01]] Unrelaxed Cell: [[21.67989403 0. 0. ] [ 0. 21.67989403 0. ] [ 0. 0. 21.67989403]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1276056510631634, 1.1276056510628223, 1.1276056510619128] Formation Energy By Size: [1.1110192760252176, 1.1111252721466371, 1.1111954296434305] Relaxation Volume By Size: [2.9216618594577994, 2.9258781027228906, 2.928598522419634] [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: [1.12760565 1.12760565] Fitting Results: (array([1.12760565e+00, 4.47244625e-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: [1.11101928 1.11112527] Fitting Results: (array([ 1.11123648, -0.01390113]), 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: [2.92166186 2.9258781 ] Fitting Results: (array([ 2.9303017 , -0.55294994]), 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: [1.12760565 1.12760565] Fitting Results: (array([1.12760565e+00, 2.69821252e-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: [1.11112527 1.11119543] Fitting Results: (array([ 1.1112918 , -0.02081596]), 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: [2.9258781 2.92859852] Fitting Results: (array([ 2.93233536, -0.80715749]), 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: [1.12760565 1.12760565 1.12760565] Fitting Results: (array([1.12760565e+00, 1.01968606e-10]), array([1.75811371e-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: [1.11101928 1.11112527 1.11119543] Fitting Results: (array([ 1.11126081, -0.01565956]), array([1.65857509e-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: [2.92166186 2.9258781 2.92859852] Fitting Results: (array([ 2.93119613, -0.61759439]), array([2.24155317e-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: [1.12760565 1.12760565 1.12760565] Fitting Results: (array([ 1.12760565e+00, 1.24626139e-09, -3.97258254e-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: [1.11101928 1.11112527 1.11119543] Fitting Results: (array([ 1.11133649, -0.05080599, 0.12201607]), 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: [2.92166186 2.9258781 2.92859852] Fitting Results: (array([ 2.93397845, -1.90967081, 4.48563542]), 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: [1.12760565 1.12760565 1.12760565] Fitting Results: (array([ 1.12760565e+00, 7.05932535e-10, -7.67902664e-09]), 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: [1.11101928 1.11112527 1.11119543] Fitting Results: (array([ 1.11132348, -0.03421003, 0.23585781]), 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: [2.92166186 2.9258781 2.92859852] Fitting Results: (array([ 2.93349993, -1.29955932, 8.67076103]), 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: [1.12760565 1.12760565 1.12760565] Fitting Results: (array([ 1.12760565e+00, 5.28443903e-10, -2.04751716e-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: [1.11101928 1.11112527 1.11119543] Fitting Results: (array([ 1.11131509, -0.02875855, 0.62888558]), 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: [2.92166186 2.9258781 2.92859852] Fitting Results: (array([ 2.93319164, -1.09914832, 23.11950825]), 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: [[1.127605651062464, 1.1276056510606636], [1.1276056510616723], [1.127605651059209], [1.1276056510596326], [1.127605651059905]] Formation Energy Fits By Size: [[1.1112364811920603, 1.1112917998313336], [1.1112608109389475], [1.1113364943610773], [1.1113234779255965], [1.1113150918899746]] Relaxation Volume Fits By Size: [[2.9303017022141318, 2.932335362662413], [2.931196128480046], [2.9339784525610235], [2.933499933740541], [2.933191640745898]] [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" 1.1276056510606636 "source-unit" "eV" "source-std-uncert-value" 1.9863948637066696e-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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" 3.540000000135639 "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" 3.613315671682358 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315671682358 "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" 1.1112917998313336 "source-unit" "eV" "source-std-uncert-value" 4.890989106982353e-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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" 3.540000000135639 "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" 3.613315671682358 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315671682358 "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" 2.932335362662413 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003113373679791418 } "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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" ] } } ]