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_LeeWirthShim_2005_FeCu__MO_063626065437_002 [3.613315634429455] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45326254 0. 0. ] [ 0. 14.45326254 0. ] [ 0. 0. 14.45326254]] Unrelaxed Cell Vector: [14.45326253771782, 0.0, 14.45326253771782, 0.0, 0.0, 14.45326253771782] Unrelaxed Cell Energy: -906.2400000345368 Energy of Unrelaxed Cell With Vacancy: -906.2400000345368 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:37 -901.572394* 0.0768 FIRE: 1 19:10:37 -901.573564* 0.0726 FIRE: 2 19:10:37 -901.575683* 0.0646 FIRE: 3 19:10:37 -901.578363* 0.0533 FIRE: 4 19:10:37 -901.581139* 0.0399 FIRE: 5 19:10:37 -901.583573* 0.0295 FIRE: 6 19:10:37 -901.585349* 0.0179 FIRE: 7 19:10:37 -901.586352* 0.0146 FIRE: 8 19:10:37 -901.586673* 0.0146 FIRE: 9 19:10:37 -901.586704* 0.0143 FIRE: 10 19:10:37 -901.586764* 0.0136 FIRE: 11 19:10:37 -901.586847* 0.0125 FIRE: 12 19:10:37 -901.586949* 0.0112 FIRE: 13 19:10:37 -901.587062* 0.0096 FIRE: 14 19:10:37 -901.587178* 0.0077 FIRE: 15 19:10:37 -901.587289* 0.0059 FIRE: 16 19:10:37 -901.587399* 0.0047 FIRE: 17 19:10:37 -901.587496* 0.0044 FIRE: 18 19:10:37 -901.587568* 0.0039 FIRE: 19 19:10:37 -901.587609* 0.0045 FIRE: 20 19:10:37 -901.587621* 0.0064 FIRE: 21 19:10:37 -901.587623* 0.0064 FIRE: 22 19:10:38 -901.587628* 0.0062 FIRE: 23 19:10:38 -901.587634* 0.0059 FIRE: 24 19:10:38 -901.587642* 0.0056 FIRE: 25 19:10:38 -901.587650* 0.0052 FIRE: 26 19:10:38 -901.587660* 0.0047 FIRE: 27 19:10:38 -901.587670* 0.0042 FIRE: 28 19:10:38 -901.587680* 0.0036 FIRE: 29 19:10:38 -901.587691* 0.0028 FIRE: 30 19:10:38 -901.587701* 0.0020 FIRE: 31 19:10:38 -901.587709* 0.0013 FIRE: 32 19:10:38 -901.587714* 0.0013 FIRE: 33 19:10:38 -901.587717* 0.0017 FIRE: 34 19:10:38 -901.587719* 0.0019 FIRE: 35 19:10:38 -901.587719* 0.0019 FIRE: 36 19:10:38 -901.587720* 0.0018 FIRE: 37 19:10:38 -901.587720* 0.0017 FIRE: 38 19:10:38 -901.587721* 0.0016 FIRE: 39 19:10:38 -901.587723* 0.0015 FIRE: 40 19:10:38 -901.587724* 0.0013 FIRE: 41 19:10:38 -901.587725* 0.0011 FIRE: 42 19:10:38 -901.587727* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111030 Iterations: 484 Function evaluations: 856 Current VFE: 1.1110303824755192 Energy of Supercell: -906.2400000345368 Unrelaxed Cell Volume: 3019.2402645542043 Current Relaxed Cell Volume: 3016.321877118544 Current Relaxation Volume: 2.9183874356604065 Current Cell: [[ 1.44486041e+01 0.00000000e+00 0.00000000e+00] [-2.19865295e-07 1.44486040e+01 0.00000000e+00] [ 3.96815570e-07 2.11542375e-07 1.44486046e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:43 -901.588970* 0.0016 FIRE: 1 19:10:43 -901.588970* 0.0015 FIRE: 2 19:10:43 -901.588972* 0.0014 FIRE: 3 19:10:43 -901.588973* 0.0011 FIRE: 4 19:10:43 -901.588975* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111025 Iterations: 146 Function evaluations: 326 Current VFE: 1.1110248745839044 Energy of Supercell: -906.2400000345368 Unrelaxed Cell Volume: 3019.2402645542043 Current Relaxed Cell Volume: 3016.318662903169 Current Relaxation Volume: 2.9216016510354166 Current Cell: [[ 1.44485989e+01 0.00000000e+00 0.00000000e+00] [-2.26325208e-07 1.44485993e+01 0.00000000e+00] [ 3.94844952e-07 2.11284489e-07 1.44485991e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:48 -901.588975* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111025 Iterations: 119 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:49 -901.588975* 0.0009 FIRE: 1 19:10:49 -901.588975* 0.0008 FIRE: 2 19:10:49 -901.588976* 0.0008 FIRE: 3 19:10:49 -901.588977* 0.0007 FIRE: 4 19:10:49 -901.588977* 0.0006 FIRE: 5 19:10:49 -901.588978* 0.0004 FIRE: 6 19:10:49 -901.588979* 0.0003 FIRE: 7 19:10:49 -901.588980* 0.0003 FIRE: 8 19:10:49 -901.588980* 0.0003 FIRE: 9 19:10:49 -901.588981* 0.0001 FIRE: 10 19:10:49 -901.588981* 0.0002 FIRE: 11 19:10:49 -901.588981* 0.0002 FIRE: 12 19:10:49 -901.588981* 0.0002 FIRE: 13 19:10:49 -901.588981* 0.0001 FIRE: 14 19:10:49 -901.588981* 0.0001 FIRE: 15 19:10:49 -901.588981* 0.0001 FIRE: 16 19:10:49 -901.588981* 0.0001 FIRE: 17 19:10:49 -901.588981* 0.0001 FIRE: 18 19:10:49 -901.588981* 0.0001 FIRE: 19 19:10:49 -901.588981* 0.0000 FIRE: 20 19:10:49 -901.588981* 0.0000 Optimization terminated successfully. Current function value: 1.111019 Iterations: 202 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1110193202139271 Vacancy Formation Energy (unrelaxed): 1.127605584994626 Unrelaxed Cell Volume: 3019.2402645542043 Relaxed Cell Volume: 3016.318662903169 Relaxation Volume: 2.9216016510354166 Relaxed Cell Vector: [14.448588929127148, -2.230908041034471e-07, 14.448589258321679, 4.012169555402078e-07, 2.1532616448945806e-07, 14.448589114998684] Unrelaxed Cell Vector: [14.45326253771782, 0.0, 14.45326253771782, 0.0, 0.0, 14.45326253771782] Relaxed Cell: [[ 1.44485889e+01 0.00000000e+00 0.00000000e+00] [-2.23090804e-07 1.44485893e+01 0.00000000e+00] [ 4.01216956e-07 2.15326164e-07 1.44485891e+01]] Unrelaxed Cell: [[14.45326254 0. 0. ] [ 0. 14.45326254 0. ] [ 0. 0. 14.45326254]] Supercell Size: 5 Unrelaxed Cell: [[18.06657817 0. 0. ] [ 0. 18.06657817 0. ] [ 0. 0. 18.06657817]] Unrelaxed Cell Vector: [18.066578172147274, 0.0, 18.066578172147274, 0.0, 0.0, 18.066578172147274] Unrelaxed Cell Energy: -1770.000000067418 Energy of Unrelaxed Cell With Vacancy: -1770.000000067418 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:51 -1765.332394* 0.0768 FIRE: 1 19:10:51 -1765.333564* 0.0726 FIRE: 2 19:10:51 -1765.335683* 0.0646 FIRE: 3 19:10:51 -1765.338363* 0.0533 FIRE: 4 19:10:51 -1765.341141* 0.0399 FIRE: 5 19:10:51 -1765.343577* 0.0295 FIRE: 6 19:10:51 -1765.345364* 0.0179 FIRE: 7 19:10:51 -1765.346389* 0.0152 FIRE: 8 19:10:51 -1765.346762* 0.0144 FIRE: 9 19:10:51 -1765.346796* 0.0141 FIRE: 10 19:10:51 -1765.346861* 0.0133 FIRE: 11 19:10:51 -1765.346954* 0.0123 FIRE: 12 19:10:51 -1765.347067* 0.0109 FIRE: 13 19:10:51 -1765.347194* 0.0093 FIRE: 14 19:10:51 -1765.347326* 0.0074 FIRE: 15 19:10:51 -1765.347456* 0.0060 FIRE: 16 19:10:51 -1765.347588* 0.0049 FIRE: 17 19:10:51 -1765.347713* 0.0046 FIRE: 18 19:10:51 -1765.347820* 0.0042 FIRE: 19 19:10:51 -1765.347902* 0.0051 FIRE: 20 19:10:52 -1765.347959* 0.0071 FIRE: 21 19:10:52 -1765.348002* 0.0082 FIRE: 22 19:10:52 -1765.348042* 0.0082 FIRE: 23 19:10:52 -1765.348086* 0.0069 FIRE: 24 19:10:52 -1765.348127* 0.0044 FIRE: 25 19:10:52 -1765.348147* 0.0028 FIRE: 26 19:10:52 -1765.348151* 0.0027 FIRE: 27 19:10:52 -1765.348159* 0.0025 FIRE: 28 19:10:52 -1765.348169* 0.0022 FIRE: 29 19:10:52 -1765.348181* 0.0019 FIRE: 30 19:10:52 -1765.348193* 0.0017 FIRE: 31 19:10:52 -1765.348204* 0.0014 FIRE: 32 19:10:52 -1765.348213* 0.0011 FIRE: 33 19:10:52 -1765.348221* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111138 Iterations: 488 Function evaluations: 860 Current VFE: 1.1111380577674481 Energy of Supercell: -1770.000000067418 Unrelaxed Cell Volume: 5896.953641707434 Current Relaxed Cell Volume: 5894.028168249144 Current Relaxation Volume: 2.925473458290071 Current Cell: [[ 1.80635898e+01 0.00000000e+00 0.00000000e+00] [-1.78511121e-07 1.80635903e+01 0.00000000e+00] [-3.49795839e-07 3.73319220e-07 1.80635901e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:13 -1765.348862* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111138 Iterations: 107 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:19 -1765.348862* 0.0009 FIRE: 1 19:11:19 -1765.348863* 0.0008 FIRE: 2 19:11:19 -1765.348864* 0.0008 FIRE: 3 19:11:19 -1765.348866* 0.0007 FIRE: 4 19:11:19 -1765.348868* 0.0007 FIRE: 5 19:11:19 -1765.348870* 0.0006 FIRE: 6 19:11:19 -1765.348871* 0.0005 FIRE: 7 19:11:19 -1765.348873* 0.0004 FIRE: 8 19:11:19 -1765.348873* 0.0005 FIRE: 9 19:11:19 -1765.348874* 0.0006 FIRE: 10 19:11:19 -1765.348874* 0.0006 FIRE: 11 19:11:19 -1765.348874* 0.0005 FIRE: 12 19:11:19 -1765.348874* 0.0005 FIRE: 13 19:11:19 -1765.348874* 0.0005 FIRE: 14 19:11:19 -1765.348874* 0.0004 FIRE: 15 19:11:19 -1765.348874* 0.0004 FIRE: 16 19:11:19 -1765.348874* 0.0003 FIRE: 17 19:11:19 -1765.348875* 0.0002 FIRE: 18 19:11:19 -1765.348875* 0.0001 FIRE: 19 19:11:19 -1765.348875* 0.0001 FIRE: 20 19:11:19 -1765.348875* 0.0000 Optimization terminated successfully. Current function value: 1.111125 Iterations: 186 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1111253197864244 Vacancy Formation Energy (unrelaxed): 1.127605584994626 Unrelaxed Cell Volume: 5896.953641707434 Relaxed Cell Volume: 5894.028168249144 Relaxation Volume: 2.925473458290071 Relaxed Cell Vector: [18.063588765590595, -1.75522091751407e-07, 18.06358905361673, -3.595280051973633e-07, 3.7839521818950273e-07, 18.063588625131317] Unrelaxed Cell Vector: [18.066578172147274, 0.0, 18.066578172147274, 0.0, 0.0, 18.066578172147274] Relaxed Cell: [[ 1.80635888e+01 0.00000000e+00 0.00000000e+00] [-1.75522092e-07 1.80635891e+01 0.00000000e+00] [-3.59528005e-07 3.78395218e-07 1.80635886e+01]] Unrelaxed Cell: [[18.06657817 0. 0. ] [ 0. 18.06657817 0. ] [ 0. 0. 18.06657817]] Supercell Size: 6 Unrelaxed Cell: [[21.67989381 0. 0. ] [ 0. 21.67989381 0. ] [ 0. 0. 21.67989381]] Unrelaxed Cell Vector: [21.67989380657673, 0.0, 21.67989380657673, 0.0, 0.0, 21.67989380657673] Unrelaxed Cell Energy: -3058.560000116474 Energy of Unrelaxed Cell With Vacancy: -3058.560000116474 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:30 -3053.892395* 0.0768 FIRE: 1 19:11:30 -3053.893564* 0.0726 FIRE: 2 19:11:30 -3053.895683* 0.0646 FIRE: 3 19:11:30 -3053.898363* 0.0533 FIRE: 4 19:11:30 -3053.901141* 0.0399 FIRE: 5 19:11:30 -3053.903577* 0.0295 FIRE: 6 19:11:30 -3053.905364* 0.0179 FIRE: 7 19:11:30 -3053.906389* 0.0152 FIRE: 8 19:11:30 -3053.906764* 0.0144 FIRE: 9 19:11:30 -3053.906798* 0.0141 FIRE: 10 19:11:30 -3053.906864* 0.0133 FIRE: 11 19:11:30 -3053.906957* 0.0123 FIRE: 12 19:11:30 -3053.907072* 0.0109 FIRE: 13 19:11:30 -3053.907200* 0.0093 FIRE: 14 19:11:30 -3053.907334* 0.0074 FIRE: 15 19:11:30 -3053.907466* 0.0060 FIRE: 16 19:11:30 -3053.907602* 0.0049 FIRE: 17 19:11:31 -3053.907731* 0.0046 FIRE: 18 19:11:31 -3053.907845* 0.0042 FIRE: 19 19:11:31 -3053.907937* 0.0051 FIRE: 20 19:11:31 -3053.908008* 0.0072 FIRE: 21 19:11:31 -3053.908070* 0.0083 FIRE: 22 19:11:31 -3053.908134* 0.0084 FIRE: 23 19:11:31 -3053.908208* 0.0071 FIRE: 24 19:11:31 -3053.908284* 0.0046 FIRE: 25 19:11:31 -3053.908341* 0.0029 FIRE: 26 19:11:31 -3053.908356* 0.0026 FIRE: 27 19:11:31 -3053.908359* 0.0025 FIRE: 28 19:11:31 -3053.908367* 0.0023 FIRE: 29 19:11:31 -3053.908376* 0.0021 FIRE: 30 19:11:31 -3053.908387* 0.0018 FIRE: 31 19:11:31 -3053.908397* 0.0015 FIRE: 32 19:11:31 -3053.908406* 0.0012 FIRE: 33 19:11:31 -3053.908413* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111215 Iterations: 360 Function evaluations: 651 Current VFE: 1.1112153400754323 Energy of Supercell: -3058.560000116474 Unrelaxed Cell Volume: 10189.935892870437 Current Relaxed Cell Volume: 10187.007878904233 Current Relaxation Volume: 2.928013966204162 Current Cell: [[ 2.16778170e+01 0.00000000e+00 0.00000000e+00] [-6.99111880e-07 2.16778173e+01 0.00000000e+00] [-5.28987200e-07 2.75708541e-07 2.16778170e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:50 -3053.908785* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.111215 Iterations: 133 Function evaluations: 317 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:54 -3053.908785* 0.0009 FIRE: 1 19:11:54 -3053.908786* 0.0008 FIRE: 2 19:11:54 -3053.908788* 0.0007 FIRE: 3 19:11:54 -3053.908790* 0.0007 FIRE: 4 19:11:54 -3053.908793* 0.0006 FIRE: 5 19:11:54 -3053.908796* 0.0006 FIRE: 6 19:11:54 -3053.908798* 0.0005 FIRE: 7 19:11:54 -3053.908800* 0.0004 FIRE: 8 19:11:54 -3053.908802* 0.0004 FIRE: 9 19:11:54 -3053.908804* 0.0004 FIRE: 10 19:11:54 -3053.908804* 0.0003 FIRE: 11 19:11:54 -3053.908804* 0.0003 FIRE: 12 19:11:54 -3053.908804* 0.0003 FIRE: 13 19:11:55 -3053.908804* 0.0002 FIRE: 14 19:11:55 -3053.908804* 0.0002 FIRE: 15 19:11:55 -3053.908804* 0.0002 FIRE: 16 19:11:55 -3053.908804* 0.0002 FIRE: 17 19:11:55 -3053.908804* 0.0001 FIRE: 18 19:11:55 -3053.908805* 0.0001 FIRE: 19 19:11:55 -3053.908805* 0.0001 FIRE: 20 19:11:55 -3053.908805* 0.0001 Optimization terminated successfully. Current function value: 1.111195 Iterations: 193 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1111954757666354 Vacancy Formation Energy (unrelaxed): 1.1276055849943987 Unrelaxed Cell Volume: 10189.935892870437 Relaxed Cell Volume: 10187.007878904233 Relaxation Volume: 2.928013966204162 Relaxed Cell Vector: [21.677818964525713, -6.95404864336736e-07, 21.67781826469487, -5.409603840644362e-07, 2.77562764337871e-07, 21.677818990050092] Unrelaxed Cell Vector: [21.67989380657673, 0.0, 21.67989380657673, 0.0, 0.0, 21.67989380657673] Relaxed Cell: [[ 2.16778190e+01 0.00000000e+00 0.00000000e+00] [-6.95404864e-07 2.16778183e+01 0.00000000e+00] [-5.40960384e-07 2.77562764e-07 2.16778190e+01]] Unrelaxed Cell: [[21.67989381 0. 0. ] [ 0. 21.67989381 0. ] [ 0. 0. 21.67989381]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.127605584994626, 1.127605584994626, 1.1276055849943987] Formation Energy By Size: [1.1110193202139271, 1.1111253197864244, 1.1111954757666354] Relaxation Volume By Size: [2.9216016510354166, 2.925473458290071, 2.928013966204162] [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: [1.12760558 1.12760558] Fitting Results: (array([ 1.12760558e+00, -5.54668107e-18]), 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: [1.11101932 1.11112532] Fitting Results: (array([ 1.11123653, -0.01390158]), 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: [2.92160165 2.92547346] Fitting Results: (array([ 2.92953568, -0.507778 ]), 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: [1.12760558 1.12760558] Fitting Results: (array([1.12760558e+00, 6.74553129e-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: [1.11112532 1.11119548] Fitting Results: (array([ 1.11129184, -0.02081551]), 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: [2.92547346 2.92801397] Fitting Results: (array([ 2.93150367, -0.75377707]), 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: [1.12760558 1.12760558 1.12760558] Fitting Results: (array([1.12760558e+00, 1.71704929e-11]), array([1.57775517e-26]), 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: [1.11101932 1.11112532 1.11119548] Fitting Results: (array([ 1.11126086, -0.01565978]), array([1.65814214e-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: [2.92160165 2.92547346 2.92801397] Fitting Results: (array([ 2.93040123, -0.57033506]), array([2.09912874e-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: [1.12760558 1.12760558 1.12760558] Fitting Results: (array([ 1.12760558e+00, 3.59964716e-10, -1.19006109e-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: [1.11101932 1.11112532 1.11119548] Fitting Results: (array([ 1.11133653, -0.05080163, 0.12200014]), 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: [2.92160165 2.92547346 2.92801397] Fitting Results: (array([ 2.93309371, -1.82068971, 4.34079212]), 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: [1.12760558 1.12760558 1.12760558] Fitting Results: (array([ 1.12760558e+00, 1.98099146e-10, -2.30039545e-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: [1.11101932 1.11112532 1.11119548] Fitting Results: (array([ 1.11132352, -0.03420784, 0.23582702]), 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: [2.92160165 2.92547346 2.92801397] Fitting Results: (array([ 2.93263064, -1.23027901, 8.39077802]), 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: [1.12760558 1.12760558 1.12760558] Fitting Results: (array([ 1.12760558e+00, 1.44929115e-10, -6.13371899e-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: [1.11101932 1.11112532 1.11119548] Fitting Results: (array([ 1.11131513, -0.02875707, 0.6288035 ]), 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: [2.92160165 2.92547346 2.92801397] Fitting Results: (array([ 2.9323323 , -1.03633938, 22.37296831]), 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: [[1.1276055849946254, 1.1276055849940865], [1.1276055849943885], [1.127605584993651], [1.1276055849937778], [1.127605584993859]] Formation Energy Fits By Size: [[1.1112365324526507, 1.1112918438713209], [1.1112608590238366], [1.1113365325672002], [1.1113235178307217], [1.111315132889708]] Relaxation Volume Fits By Size: [[2.929535682294952, 2.931503674877364], [2.9304012271101256], [2.9330937086194453], [2.9326306413999155], [2.9323323033331157]] [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" 1.1276055849940865 "source-unit" "eV" "source-std-uncert-value" 1.986430879696855e-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" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" 3.5400000001349947 "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" 3.613315634429455 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315634429455 "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" 1.1112918438713209 "source-unit" "eV" "source-std-uncert-value" 4.890470635204817e-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" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" 3.5400000001349947 "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" 3.613315634429455 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315634429455 "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" 2.931503674877364 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002828285828193945 } "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" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" ] } } ]