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: Au fcc Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 [4.165284737944603] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.66113895 0. 0. ] [ 0. 16.66113895 0. ] [ 0. 0. 16.66113895]] Unrelaxed Cell Vector: [16.661138951778412, 0.0, 16.661138951778412, 0.0, 0.0, 16.661138951778412] Unrelaxed Cell Energy: -959.786660273037 Energy of Unrelaxed Cell With Vacancy: -959.786660273037 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:42 -954.554717* 0.0394 FIRE: 1 13:30:42 -954.554916* 0.0345 FIRE: 2 13:30:42 -954.555216* 0.0255 FIRE: 3 13:30:42 -954.555475* 0.0137 FIRE: 4 13:30:42 -954.555591* 0.0070 FIRE: 5 13:30:43 -954.555568* 0.0099 FIRE: 6 13:30:44 -954.555576* 0.0095 FIRE: 7 13:30:44 -954.555591* 0.0086 FIRE: 8 13:30:44 -954.555610* 0.0074 FIRE: 9 13:30:44 -954.555631* 0.0059 FIRE: 10 13:30:45 -954.555650* 0.0041 FIRE: 11 13:30:45 -954.555665* 0.0024 FIRE: 12 13:30:45 -954.555674* 0.0014 FIRE: 13 13:30:45 -954.555676* 0.0020 FIRE: 14 13:30:46 -954.555676* 0.0020 FIRE: 15 13:30:46 -954.555677* 0.0019 FIRE: 16 13:30:46 -954.555677* 0.0019 FIRE: 17 13:30:46 -954.555677* 0.0018 FIRE: 18 13:30:47 -954.555678* 0.0017 FIRE: 19 13:30:47 -954.555679* 0.0016 FIRE: 20 13:30:47 -954.555679* 0.0015 FIRE: 21 13:30:48 -954.555680* 0.0013 FIRE: 22 13:30:48 -954.555681* 0.0012 FIRE: 23 13:30:48 -954.555682* 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481810 Iterations: 247 Function evaluations: 482 Current VFE: 1.481809859186228 Energy of Supercell: -959.786660273037 Unrelaxed Cell Volume: 4625.0247281687725 Current Relaxed Cell Volume: 4624.884082090976 Current Relaxation Volume: 0.1406460777961911 Current Cell: [[ 1.66609698e+01 0.00000000e+00 0.00000000e+00] [-5.05779520e-07 1.66609694e+01 0.00000000e+00] [ 4.59107373e-07 1.07658585e-06 1.66609710e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:03 -954.555684* 0.0010 FIRE: 1 13:34:04 -954.555684* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481809 Iterations: 126 Function evaluations: 288 Current VFE: 1.4818093135819481 Energy of Supercell: -959.786660273037 Unrelaxed Cell Volume: 4625.0247281687725 Current Relaxed Cell Volume: 4624.883425971788 Current Relaxation Volume: 0.14130219698472501 Current Cell: [[ 1.66609688e+01 0.00000000e+00 0.00000000e+00] [-5.21489871e-07 1.66609695e+01 0.00000000e+00] [ 4.70489837e-07 1.04590586e-06 1.66609695e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:35 -954.555684* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481809 Iterations: 98 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:46 -954.555684* 0.0009 FIRE: 1 13:36:46 -954.555685* 0.0009 FIRE: 2 13:36:47 -954.555686* 0.0007 FIRE: 3 13:36:47 -954.555687* 0.0006 FIRE: 4 13:36:47 -954.555688* 0.0005 FIRE: 5 13:36:47 -954.555689* 0.0004 FIRE: 6 13:36:48 -954.555690* 0.0003 FIRE: 7 13:36:48 -954.555690* 0.0002 FIRE: 8 13:36:48 -954.555690* 0.0002 FIRE: 9 13:36:49 -954.555690* 0.0002 FIRE: 10 13:36:49 -954.555690* 0.0002 FIRE: 11 13:36:49 -954.555690* 0.0001 FIRE: 12 13:36:50 -954.555690* 0.0001 FIRE: 13 13:36:50 -954.555690* 0.0001 FIRE: 14 13:36:50 -954.555690* 0.0001 FIRE: 15 13:36:51 -954.555690* 0.0001 FIRE: 16 13:36:51 -954.555690* 0.0001 FIRE: 17 13:36:51 -954.555690* 0.0001 FIRE: 18 13:36:52 -954.555690* 0.0001 FIRE: 19 13:36:52 -954.555690* 0.0000 FIRE: 20 13:36:52 -954.555690* 0.0000 Optimization terminated successfully. Current function value: 1.481803 Iterations: 172 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4818031818080044 Vacancy Formation Energy (unrelaxed): 1.4827765699229758 Unrelaxed Cell Volume: 4625.0247281687725 Relaxed Cell Volume: 4624.883425971788 Relaxation Volume: 0.14130219698472501 Relaxed Cell Vector: [16.660961502445993, -5.294488397968956e-07, 16.660960437716824, 4.818024142370005e-07, 1.0370231286484812e-06, 16.660959750289294] Unrelaxed Cell Vector: [16.661138951778412, 0.0, 16.661138951778412, 0.0, 0.0, 16.661138951778412] Relaxed Cell: [[ 1.66609615e+01 0.00000000e+00 0.00000000e+00] [-5.29448840e-07 1.66609604e+01 0.00000000e+00] [ 4.81802414e-07 1.03702313e-06 1.66609598e+01]] Unrelaxed Cell: [[16.66113895 0. 0. ] [ 0. 16.66113895 0. ] [ 0. 0. 16.66113895]] Supercell Size: 5 Unrelaxed Cell: [[20.82642369 0. 0. ] [ 0. 20.82642369 0. ] [ 0. 0. 20.82642369]] Unrelaxed Cell Vector: [20.826423689723015, 0.0, 20.826423689723015, 0.0, 0.0, 20.826423689723015] Unrelaxed Cell Energy: -1874.5833208394017 Energy of Unrelaxed Cell With Vacancy: -1874.5833208394017 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:19 -1869.351378* 0.0394 FIRE: 1 13:38:20 -1869.351577* 0.0345 FIRE: 2 13:38:20 -1869.351877* 0.0255 FIRE: 3 13:38:20 -1869.352136* 0.0137 FIRE: 4 13:38:20 -1869.352251* 0.0070 FIRE: 5 13:38:20 -1869.352228* 0.0099 FIRE: 6 13:38:20 -1869.352237* 0.0095 FIRE: 7 13:38:21 -1869.352251* 0.0086 FIRE: 8 13:38:21 -1869.352271* 0.0074 FIRE: 9 13:38:21 -1869.352292* 0.0059 FIRE: 10 13:38:21 -1869.352311* 0.0041 FIRE: 11 13:38:21 -1869.352326* 0.0024 FIRE: 12 13:38:21 -1869.352335* 0.0014 FIRE: 13 13:38:22 -1869.352337* 0.0020 FIRE: 14 13:38:22 -1869.352337* 0.0020 FIRE: 15 13:38:22 -1869.352337* 0.0019 FIRE: 16 13:38:22 -1869.352338* 0.0019 FIRE: 17 13:38:23 -1869.352338* 0.0018 FIRE: 18 13:38:23 -1869.352339* 0.0017 FIRE: 19 13:38:23 -1869.352339* 0.0016 FIRE: 20 13:38:23 -1869.352340* 0.0015 FIRE: 21 13:38:23 -1869.352341* 0.0013 FIRE: 22 13:38:23 -1869.352342* 0.0012 FIRE: 23 13:38:24 -1869.352342* 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481811 Iterations: 202 Function evaluations: 406 Current VFE: 1.4818107787962163 Energy of Supercell: -1874.5833208394017 Unrelaxed Cell Volume: 9033.25142220464 Current Relaxed Cell Volume: 9033.11144638224 Current Relaxation Volume: 0.13997582239971962 Current Cell: [[ 2.08263154e+01 0.00000000e+00 0.00000000e+00] [-1.33226814e-06 2.08263152e+01 0.00000000e+00] [-7.38096676e-07 -4.75967282e-07 2.08263177e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:48 -1869.352343* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481811 Iterations: 90 Function evaluations: 242 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:38 -1869.352343* 0.0010 FIRE: 1 13:40:39 -1869.352344* 0.0009 FIRE: 2 13:40:39 -1869.352345* 0.0008 FIRE: 3 13:40:39 -1869.352346* 0.0006 FIRE: 4 13:40:39 -1869.352348* 0.0005 FIRE: 5 13:40:40 -1869.352349* 0.0005 FIRE: 6 13:40:40 -1869.352350* 0.0004 FIRE: 7 13:40:40 -1869.352351* 0.0002 FIRE: 8 13:40:40 -1869.352352* 0.0001 FIRE: 9 13:40:40 -1869.352352* 0.0002 FIRE: 10 13:40:40 -1869.352352* 0.0002 FIRE: 11 13:40:40 -1869.352352* 0.0002 FIRE: 12 13:40:41 -1869.352352* 0.0002 FIRE: 13 13:40:41 -1869.352352* 0.0001 FIRE: 14 13:40:41 -1869.352352* 0.0001 FIRE: 15 13:40:41 -1869.352352* 0.0001 FIRE: 16 13:40:41 -1869.352352* 0.0001 FIRE: 17 13:40:41 -1869.352352* 0.0001 FIRE: 18 13:40:41 -1869.352352* 0.0001 FIRE: 19 13:40:41 -1869.352352* 0.0001 FIRE: 20 13:40:41 -1869.352352* 0.0000 Optimization terminated successfully. Current function value: 1.481802 Iterations: 201 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4818021554244751 Vacancy Formation Energy (unrelaxed): 1.4827765699060365 Unrelaxed Cell Volume: 9033.25142220464 Relaxed Cell Volume: 9033.11144638224 Relaxation Volume: 0.13997582239971962 Relaxed Cell Vector: [20.826309974520356, -1.3575887840706206e-06, 20.826310080687524, -7.431736151278914e-07, -4.862067277299576e-07, 20.826309424993475] Unrelaxed Cell Vector: [20.826423689723015, 0.0, 20.826423689723015, 0.0, 0.0, 20.826423689723015] Relaxed Cell: [[ 2.08263100e+01 0.00000000e+00 0.00000000e+00] [-1.35758878e-06 2.08263101e+01 0.00000000e+00] [-7.43173615e-07 -4.86206728e-07 2.08263094e+01]] Unrelaxed Cell: [[20.82642369 0. 0. ] [ 0. 20.82642369 0. ] [ 0. 0. 20.82642369]] Supercell Size: 6 Unrelaxed Cell: [[24.99170843 0. 0. ] [ 0. 24.99170843 0. ] [ 0. 0. 24.99170843]] Unrelaxed Cell Vector: [24.991708427667618, 0.0, 24.991708427667618, 0.0, 0.0, 24.991708427667618] Unrelaxed Cell Energy: -3239.2799784198724 Energy of Unrelaxed Cell With Vacancy: -3239.2799784198724 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:22 -3234.048035* 0.0394 FIRE: 1 13:41:22 -3234.048234* 0.0345 FIRE: 2 13:41:23 -3234.048534* 0.0255 FIRE: 3 13:41:23 -3234.048794* 0.0137 FIRE: 4 13:41:23 -3234.048909* 0.0070 FIRE: 5 13:41:23 -3234.048886* 0.0099 FIRE: 6 13:41:23 -3234.048894* 0.0095 FIRE: 7 13:41:24 -3234.048909* 0.0086 FIRE: 8 13:41:24 -3234.048928* 0.0074 FIRE: 9 13:41:24 -3234.048949* 0.0059 FIRE: 10 13:41:24 -3234.048969* 0.0041 FIRE: 11 13:41:24 -3234.048983* 0.0024 FIRE: 12 13:41:25 -3234.048992* 0.0014 FIRE: 13 13:41:25 -3234.048994* 0.0020 FIRE: 14 13:41:25 -3234.048994* 0.0020 FIRE: 15 13:41:25 -3234.048995* 0.0019 FIRE: 16 13:41:25 -3234.048995* 0.0019 FIRE: 17 13:41:26 -3234.048996* 0.0018 FIRE: 18 13:41:26 -3234.048996* 0.0017 FIRE: 19 13:41:26 -3234.048997* 0.0016 FIRE: 20 13:41:26 -3234.048997* 0.0015 FIRE: 21 13:41:26 -3234.048998* 0.0013 FIRE: 22 13:41:27 -3234.048999* 0.0012 FIRE: 23 13:41:27 -3234.049000* 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481811 Iterations: 179 Function evaluations: 388 Current VFE: 1.4818111749277705 Energy of Supercell: -3239.2799784198724 Unrelaxed Cell Volume: 15609.45845756963 Current Relaxed Cell Volume: 15609.319305088457 Current Relaxation Volume: 0.13915248117336887 Current Cell: [[ 2.49916338e+01 0.00000000e+00 0.00000000e+00] [-1.19326198e-06 2.49916343e+01 0.00000000e+00] [ 1.77081898e-06 1.12755988e-07 2.49916344e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:12 -3234.049001* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481811 Iterations: 101 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:42 -3234.049001* 0.0010 FIRE: 1 13:42:42 -3234.049001* 0.0009 FIRE: 2 13:42:42 -3234.049002* 0.0008 FIRE: 3 13:42:42 -3234.049003* 0.0006 FIRE: 4 13:42:42 -3234.049005* 0.0005 FIRE: 5 13:42:42 -3234.049006* 0.0005 FIRE: 6 13:42:43 -3234.049007* 0.0004 FIRE: 7 13:42:43 -3234.049008* 0.0002 FIRE: 8 13:42:43 -3234.049009* 0.0002 FIRE: 9 13:42:43 -3234.049009* 0.0002 FIRE: 10 13:42:43 -3234.049009* 0.0002 FIRE: 11 13:42:43 -3234.049009* 0.0002 FIRE: 12 13:42:43 -3234.049009* 0.0002 FIRE: 13 13:42:43 -3234.049009* 0.0001 FIRE: 14 13:42:43 -3234.049009* 0.0001 FIRE: 15 13:42:43 -3234.049009* 0.0001 FIRE: 16 13:42:44 -3234.049009* 0.0001 FIRE: 17 13:42:44 -3234.049009* 0.0001 FIRE: 18 13:42:44 -3234.049010* 0.0001 FIRE: 19 13:42:44 -3234.049010* 0.0001 FIRE: 20 13:42:44 -3234.049010* 0.0001 Optimization terminated successfully. Current function value: 1.481802 Iterations: 173 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4818021473233784 Vacancy Formation Energy (unrelaxed): 1.4827765699219526 Unrelaxed Cell Volume: 15609.45845756963 Relaxed Cell Volume: 15609.319305088457 Relaxation Volume: 0.13915248117336887 Relaxed Cell Vector: [24.99162976759446, -1.2246351416846694e-06, 24.99162944862357, 1.7158559543868965e-06, 1.1515755174004442e-07, 24.991631665289034] Unrelaxed Cell Vector: [24.991708427667618, 0.0, 24.991708427667618, 0.0, 0.0, 24.991708427667618] Relaxed Cell: [[ 2.49916298e+01 0.00000000e+00 0.00000000e+00] [-1.22463514e-06 2.49916294e+01 0.00000000e+00] [ 1.71585595e-06 1.15157552e-07 2.49916317e+01]] Unrelaxed Cell: [[24.99170843 0. 0. ] [ 0. 24.99170843 0. ] [ 0. 0. 24.99170843]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4827765699229758, 1.4827765699060365, 1.4827765699219526] Formation Energy By Size: [1.4818031818080044, 1.4818021554244751, 1.4818021473233784] Relaxation Volume By Size: [0.14130219698472501, 0.13997582239971962, 0.13915248117336887] [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: [1.48277657 1.48277657] Fitting Results: (array([1.48277657e+00, 2.22156243e-09]), 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: [1.48180318 1.48180216] Fitting Results: (array([1.48180108e+00, 1.34607676e-04]), 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: [0.1413022 0.13997582] Fitting Results: (array([0.13858422, 0.17395077]), 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: [1.48277657 1.48277657] Fitting Results: (array([ 1.48277657e+00, -4.72243093e-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: [1.48180216 1.48180215] Fitting Results: (array([1.48180214e+00, 2.40362203e-06]), 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: [0.13997582 0.13915248] Fitting Results: (array([0.13802152, 0.24428806]), 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: [1.48277657 1.48277657 1.48277657] Fitting Results: (array([1.48277657e+00, 4.55738478e-10]), array([1.6725719e-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: [1.48180318 1.48180216 1.48180215] Fitting Results: (array([1.48180154e+00, 1.00988458e-04]), array([6.06263859e-14]), 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: [0.1413022 0.13997582 0.13915248] Fitting Results: (array([0.13833674, 0.19183739]), array([1.71610323e-08]), 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: [1.48277657 1.48277657 1.48277657] Fitting Results: (array([ 1.48277657e+00, -3.48386837e-08, 1.22529835e-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: [1.48180318 1.48180216 1.48180215] Fitting Results: (array([ 1.48180299e+00, -5.70973239e-04, 2.33281495e-03]), 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: [0.1413022 0.13997582 0.13915248] Fitting Results: (array([ 0.13756689, 0.54934508, -1.24114109]), 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: [1.48277657 1.48277657 1.48277657] Fitting Results: (array([ 1.48277657e+00, -1.81728485e-08, 2.36850929e-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: [1.48180318 1.48180216 1.48180215] Fitting Results: (array([ 1.48180274e+00, -2.53676561e-04, 4.50934573e-03]), 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: [0.1413022 0.13997582 0.13915248] Fitting Results: (array([ 0.13769929, 0.38053188, -2.39913341]), 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: [1.48277657 1.48277657 1.48277657] Fitting Results: (array([ 1.48277657e+00, -1.26984119e-08, 6.31533609e-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: [1.48180318 1.48180216 1.48180215] Fitting Results: (array([ 1.48180258e+00, -1.49450129e-04, 1.20236108e-02]), 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: [0.1413022 0.13997582 0.13915248] Fitting Results: (array([ 0.13778459, 0.32507969, -6.39699151]), 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: [[1.4827765698882633, 1.482776569943816], [1.4827765699126962], [1.4827765699886988], [1.482776569975628], [1.4827765699672055]] Formation Energy Fits By Size: [[1.4818010785630666, 1.4818021361954987], [1.4818015437214604], [1.48180299070647], [1.48180274184633], [1.481802581514416]] Relaxation Volume Fits By Size: [[0.1385842162777467, 0.13802151795035958], [0.1383367353552427], [0.13756688751366278], [0.13769929001976292], [0.13778459233882814]] [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" 1.482776569943816 "source-unit" "eV" "source-std-uncert-value" 9.027604392142779e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-c" { "source-value" 4.165284737944603 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.7491666416875504 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.165284737944603 "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" [ "Au" ] } } { "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" 1.4818021361954987 "source-unit" "eV" "source-std-uncert-value" 9.067956222827695e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-c" { "source-value" 4.165284737944603 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.7491666416875504 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.165284737944603 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.13802151795035958 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007265073099754299 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-b" { "source-value" 4.165284737944603 "source-unit" "angstrom" } "host-c" { "source-value" 4.165284737944603 "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" [ "Au" ] } } ]