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 EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 [3.59278655052] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.3711462 0. 0. ] [ 0. 14.3711462 0. ] [ 0. 0. 14.3711462]] Unrelaxed Cell Vector: [14.37114620208, 0.0, 14.37114620208, 0.0, 0.0, 14.37114620208] Unrelaxed Cell Energy: -898.96780555 Energy of Unrelaxed Cell With Vacancy: -898.96780555 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:10 -894.221254 0.1091 FIRE: 1 22:20:10 -894.222855 0.1008 FIRE: 2 22:20:10 -894.225582 0.0848 FIRE: 3 22:20:10 -894.228655 0.0627 FIRE: 4 22:20:10 -894.231266 0.0365 FIRE: 5 22:20:10 -894.232874 0.0213 FIRE: 6 22:20:10 -894.233432 0.0199 FIRE: 7 22:20:10 -894.233479 0.0195 FIRE: 8 22:20:10 -894.233567 0.0187 FIRE: 9 22:20:10 -894.233689 0.0175 FIRE: 10 22:20:10 -894.233835 0.0160 FIRE: 11 22:20:10 -894.233991 0.0141 FIRE: 12 22:20:10 -894.234146 0.0120 FIRE: 13 22:20:10 -894.234288 0.0097 FIRE: 14 22:20:10 -894.234421 0.0071 FIRE: 15 22:20:10 -894.234533 0.0061 FIRE: 16 22:20:10 -894.234619 0.0084 FIRE: 17 22:20:10 -894.234684 0.0108 FIRE: 18 22:20:10 -894.234741 0.0119 FIRE: 19 22:20:10 -894.234801 0.0114 FIRE: 20 22:20:10 -894.234860 0.0089 FIRE: 21 22:20:11 -894.234897 0.0046 FIRE: 22 22:20:11 -894.234900 0.0045 FIRE: 23 22:20:11 -894.234906 0.0042 FIRE: 24 22:20:11 -894.234915 0.0038 FIRE: 25 22:20:11 -894.234925 0.0032 FIRE: 26 22:20:11 -894.234936 0.0026 FIRE: 27 22:20:11 -894.234947 0.0019 FIRE: 28 22:20:11 -894.234956 0.0016 FIRE: 29 22:20:11 -894.234964 0.0012 FIRE: 30 22:20:11 -894.234970 0.0008 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220962 Iterations: 448 Function evaluations: 795 Current VFE: 1.22096205837 Energy of Supercell: -898.96780555 Unrelaxed Cell Volume: 2968.07057117 Current Relaxed Cell Volume: 2966.660823 Current Relaxation Volume: 1.40974816868 Current Cell: [[ 1.43688704e+01 0.00000000e+00 0.00000000e+00] [ 3.06934878e-08 1.43688704e+01 0.00000000e+00] [-9.53416866e-08 9.28461876e-08 1.43688708e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:32 -894.235251 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220962 Iterations: 122 Function evaluations: 290 Step Time Energy fmax FIRE: 0 22:20:40 -894.235251 0.0008 FIRE: 1 22:20:40 -894.235251 0.0008 FIRE: 2 22:20:40 -894.235252 0.0007 FIRE: 3 22:20:40 -894.235253 0.0006 FIRE: 4 22:20:40 -894.235255 0.0005 FIRE: 5 22:20:40 -894.235256 0.0004 FIRE: 6 22:20:40 -894.235257 0.0003 FIRE: 7 22:20:40 -894.235257 0.0003 FIRE: 8 22:20:40 -894.235257 0.0003 FIRE: 9 22:20:40 -894.235257 0.0003 FIRE: 10 22:20:40 -894.235257 0.0003 FIRE: 11 22:20:40 -894.235257 0.0002 FIRE: 12 22:20:40 -894.235257 0.0002 FIRE: 13 22:20:40 -894.235257 0.0002 FIRE: 14 22:20:40 -894.235257 0.0002 FIRE: 15 22:20:40 -894.235257 0.0001 FIRE: 16 22:20:40 -894.235257 0.0001 FIRE: 17 22:20:40 -894.235257 0.0001 FIRE: 18 22:20:40 -894.235257 0.0001 FIRE: 19 22:20:40 -894.235257 0.0001 Optimization terminated successfully. Current function value: 1.220955 Iterations: 175 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.22095514137 Vacancy Formation Energy (unrelaxed): 1.23495870443 Unrelaxed Cell Volume: 2968.07057117 Relaxed Cell Volume: 2966.660823 Relaxation Volume: 1.40974816868 Relaxed Cell Vector: [14.368871765596692, 3.139801101049298e-08, 14.368871822518756, -9.541421618544971e-08, 9.46093957330572e-08, 14.3688715511827] Unrelaxed Cell Vector: [14.37114620208, 0.0, 14.37114620208, 0.0, 0.0, 14.37114620208] Relaxed Cell: [[ 1.43688718e+01 0.00000000e+00 0.00000000e+00] [ 3.13980110e-08 1.43688718e+01 0.00000000e+00] [-9.54142162e-08 9.46093957e-08 1.43688716e+01]] Unrelaxed Cell: [[14.3711462 0. 0. ] [ 0. 14.3711462 0. ] [ 0. 0. 14.3711462]] Supercell Size: 5 Unrelaxed Cell: [[17.96393275 0. 0. ] [ 0. 17.96393275 0. ] [ 0. 0. 17.96393275]] Unrelaxed Cell Vector: [17.9639327526, 0.0, 17.9639327526, 0.0, 0.0, 17.9639327526] Unrelaxed Cell Energy: -1755.79649522 Energy of Unrelaxed Cell With Vacancy: -1755.79649522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:51 -1751.049944 0.1091 FIRE: 1 22:20:51 -1751.051544 0.1008 FIRE: 2 22:20:51 -1751.054272 0.0848 FIRE: 3 22:20:51 -1751.057345 0.0627 FIRE: 4 22:20:51 -1751.059956 0.0365 FIRE: 5 22:20:51 -1751.061564 0.0213 FIRE: 6 22:20:51 -1751.062122 0.0199 FIRE: 7 22:20:52 -1751.062169 0.0195 FIRE: 8 22:20:52 -1751.062257 0.0187 FIRE: 9 22:20:52 -1751.062379 0.0175 FIRE: 10 22:20:52 -1751.062525 0.0160 FIRE: 11 22:20:52 -1751.062681 0.0141 FIRE: 12 22:20:52 -1751.062836 0.0120 FIRE: 13 22:20:52 -1751.062978 0.0097 FIRE: 14 22:20:52 -1751.063111 0.0071 FIRE: 15 22:20:52 -1751.063224 0.0061 FIRE: 16 22:20:52 -1751.063311 0.0084 FIRE: 17 22:20:52 -1751.063380 0.0108 FIRE: 18 22:20:52 -1751.063445 0.0119 FIRE: 19 22:20:52 -1751.063520 0.0115 FIRE: 20 22:20:52 -1751.063606 0.0091 FIRE: 21 22:20:52 -1751.063681 0.0049 FIRE: 22 22:20:52 -1751.063711 0.0022 FIRE: 23 22:20:52 -1751.063714 0.0022 FIRE: 24 22:20:52 -1751.063721 0.0021 FIRE: 25 22:20:52 -1751.063729 0.0019 FIRE: 26 22:20:52 -1751.063739 0.0018 FIRE: 27 22:20:52 -1751.063750 0.0016 FIRE: 28 22:20:52 -1751.063760 0.0015 FIRE: 29 22:20:52 -1751.063769 0.0013 FIRE: 30 22:20:52 -1751.063777 0.0012 FIRE: 31 22:20:52 -1751.063784 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220974 Iterations: 374 Function evaluations: 678 Current VFE: 1.22097406032 Energy of Supercell: -1755.79649522 Unrelaxed Cell Volume: 5797.01283431 Current Relaxed Cell Volume: 5795.60276405 Current Relaxation Volume: 1.41007026326 Current Cell: [[ 1.79624763e+01 0.00000000e+00 0.00000000e+00] [ 1.33842286e-09 1.79624757e+01 0.00000000e+00] [-3.34284801e-07 -1.91221829e-07 1.79624763e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:23 -1751.063928 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.220974 Iterations: 125 Function evaluations: 281 Step Time Energy fmax FIRE: 0 22:21:34 -1751.063928 0.0010 FIRE: 1 22:21:34 -1751.063929 0.0009 FIRE: 2 22:21:34 -1751.063931 0.0007 FIRE: 3 22:21:34 -1751.063934 0.0006 FIRE: 4 22:21:34 -1751.063936 0.0005 FIRE: 5 22:21:35 -1751.063938 0.0005 FIRE: 6 22:21:35 -1751.063940 0.0005 FIRE: 7 22:21:35 -1751.063942 0.0005 FIRE: 8 22:21:35 -1751.063943 0.0004 FIRE: 9 22:21:35 -1751.063944 0.0002 FIRE: 10 22:21:35 -1751.063944 0.0005 FIRE: 11 22:21:35 -1751.063944 0.0005 FIRE: 12 22:21:35 -1751.063944 0.0004 FIRE: 13 22:21:35 -1751.063944 0.0004 FIRE: 14 22:21:35 -1751.063944 0.0003 FIRE: 15 22:21:35 -1751.063944 0.0003 FIRE: 16 22:21:35 -1751.063944 0.0002 FIRE: 17 22:21:35 -1751.063945 0.0002 FIRE: 18 22:21:35 -1751.063945 0.0002 FIRE: 19 22:21:35 -1751.063945 0.0002 Optimization terminated successfully. Current function value: 1.220957 Iterations: 177 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.22095728109 Vacancy Formation Energy (unrelaxed): 1.23495870443 Unrelaxed Cell Volume: 5797.01283431 Relaxed Cell Volume: 5795.60276405 Relaxation Volume: 1.41007026326 Relaxed Cell Vector: [17.96247804106413, 1.3734818230547217e-09, 17.962478090680982, -3.3859231364508916e-07, -1.8785505142093872e-07, 17.962477587694035] Unrelaxed Cell Vector: [17.9639327526, 0.0, 17.9639327526, 0.0, 0.0, 17.9639327526] Relaxed Cell: [[ 1.79624780e+01 0.00000000e+00 0.00000000e+00] [ 1.37348182e-09 1.79624781e+01 0.00000000e+00] [-3.38592314e-07 -1.87855051e-07 1.79624776e+01]] Unrelaxed Cell: [[17.96393275 0. 0. ] [ 0. 17.96393275 0. ] [ 0. 0. 17.96393275]] Supercell Size: 6 Unrelaxed Cell: [[21.5567193 0. 0. ] [ 0. 21.5567193 0. ] [ 0. 0. 21.5567193]] Unrelaxed Cell Vector: [21.55671930312, 0.0, 21.55671930312, 0.0, 0.0, 21.55671930312] Unrelaxed Cell Energy: -3034.01634373 Energy of Unrelaxed Cell With Vacancy: -3034.01634373 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:54 -3029.269792 0.1091 FIRE: 1 22:21:54 -3029.271393 0.1008 FIRE: 2 22:21:54 -3029.274120 0.0848 FIRE: 3 22:21:54 -3029.277193 0.0627 FIRE: 4 22:21:54 -3029.279804 0.0365 FIRE: 5 22:21:54 -3029.281412 0.0213 FIRE: 6 22:21:54 -3029.281971 0.0199 FIRE: 7 22:21:54 -3029.282017 0.0195 FIRE: 8 22:21:54 -3029.282105 0.0187 FIRE: 9 22:21:54 -3029.282228 0.0175 FIRE: 10 22:21:54 -3029.282374 0.0160 FIRE: 11 22:21:55 -3029.282530 0.0141 FIRE: 12 22:21:55 -3029.282684 0.0120 FIRE: 13 22:21:55 -3029.282826 0.0097 FIRE: 14 22:21:55 -3029.282959 0.0071 FIRE: 15 22:21:55 -3029.283072 0.0061 FIRE: 16 22:21:55 -3029.283160 0.0084 FIRE: 17 22:21:55 -3029.283229 0.0108 FIRE: 18 22:21:55 -3029.283294 0.0119 FIRE: 19 22:21:55 -3029.283369 0.0115 FIRE: 20 22:21:55 -3029.283455 0.0091 FIRE: 21 22:21:55 -3029.283532 0.0049 FIRE: 22 22:21:55 -3029.283567 0.0023 FIRE: 23 22:21:55 -3029.283571 0.0022 FIRE: 24 22:21:55 -3029.283578 0.0021 FIRE: 25 22:21:55 -3029.283588 0.0020 FIRE: 26 22:21:55 -3029.283599 0.0018 FIRE: 27 22:21:55 -3029.283612 0.0015 FIRE: 28 22:21:55 -3029.283624 0.0014 FIRE: 29 22:21:56 -3029.283636 0.0013 FIRE: 30 22:21:56 -3029.283647 0.0012 FIRE: 31 22:21:56 -3029.283657 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.221010 Iterations: 321 Function evaluations: 603 Current VFE: 1.22101029829 Energy of Supercell: -3034.01634373 Unrelaxed Cell Volume: 10017.2381777 Current Relaxed Cell Volume: 10015.8299042 Current Relaxation Volume: 1.40827345247 Current Cell: [[2.15557098e+01 0.00000000e+00 0.00000000e+00] [4.73837954e-06 2.15557086e+01 0.00000000e+00] [2.35293364e-06 3.34333705e-06 2.15557088e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:38 -3029.283740 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.221010 Iterations: 215 Function evaluations: 416 Step Time Energy fmax FIRE: 0 22:23:07 -3029.283740 0.0010 FIRE: 1 22:23:07 -3029.283742 0.0009 FIRE: 2 22:23:07 -3029.283746 0.0008 FIRE: 3 22:23:07 -3029.283750 0.0007 FIRE: 4 22:23:07 -3029.283755 0.0006 FIRE: 5 22:23:07 -3029.283759 0.0006 FIRE: 6 22:23:07 -3029.283764 0.0006 FIRE: 7 22:23:07 -3029.283768 0.0005 FIRE: 8 22:23:07 -3029.283773 0.0004 FIRE: 9 22:23:07 -3029.283776 0.0003 FIRE: 10 22:23:07 -3029.283779 0.0006 FIRE: 11 22:23:07 -3029.283781 0.0007 FIRE: 12 22:23:07 -3029.283782 0.0006 FIRE: 13 22:23:07 -3029.283782 0.0004 FIRE: 14 22:23:07 -3029.283782 0.0003 FIRE: 15 22:23:07 -3029.283782 0.0003 FIRE: 16 22:23:08 -3029.283783 0.0003 FIRE: 17 22:23:08 -3029.283783 0.0002 FIRE: 18 22:23:08 -3029.283783 0.0002 FIRE: 19 22:23:08 -3029.283784 0.0002 Optimization terminated successfully. Current function value: 1.220967 Iterations: 209 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.22096672895 Vacancy Formation Energy (unrelaxed): 1.23495870443 Unrelaxed Cell Volume: 10017.2381777 Relaxed Cell Volume: 10015.8299042 Relaxation Volume: 1.40827345247 Relaxed Cell Vector: [21.555709968303198, 6.222673173591086e-07, 21.555708941849346, 2.8818725708331375e-06, 3.2348333836831295e-06, 21.555709340077307] Unrelaxed Cell Vector: [21.55671930312, 0.0, 21.55671930312, 0.0, 0.0, 21.55671930312] Relaxed Cell: [[2.15557100e+01 0.00000000e+00 0.00000000e+00] [6.22267317e-07 2.15557089e+01 0.00000000e+00] [2.88187257e-06 3.23483338e-06 2.15557093e+01]] Unrelaxed Cell: [[21.5567193 0. 0. ] [ 0. 21.5567193 0. ] [ 0. 0. 21.5567193]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2349587044294594, 1.2349587044293457, 1.2349587044272994] Formation Energy By Size: [1.2209551413699273, 1.2209572810852478, 1.2209667289475874] Relaxation Volume By Size: [1.409748168684473, 1.410070263261332, 1.408273452470894] [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: [1.2349587 1.2349587] Fitting Results: (array([1.2349587e+00, 1.4908149e-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: [1.22095514 1.22095728] Fitting Results: (array([ 1.22095953e+00, -2.80618403e-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: [1.40974817 1.41007026] Fitting Results: (array([ 1.4104082 , -0.04224191]), 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: [1.2349587 1.2349587] Fitting Results: (array([1.23495870e+00, 6.07097818e-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: [1.22095728 1.22096673] Fitting Results: (array([ 1.22097971, -0.00280321]), 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: [1.41007026 1.40827345] Fitting Results: (array([1.40580531, 0.53311969]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([1.23495870e+00, 1.65517186e-10]), array([1.21671547e-24]), 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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.22096840e+00, -9.22108722e-04]), array([2.20732702e-11]), 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: [1.40974817 1.41007026 1.40827345] Fitting Results: (array([1.4083838 , 0.10407135]), array([1.14829606e-06]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, 3.17580620e-09, -1.04506659e-08]), 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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.22099601, -0.01374385, 0.04451258]), 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: [1.40974817 1.41007026 1.40827345] Fitting Results: (array([ 1.40208641, 3.02849722, -10.15257925]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, 1.75436402e-09, -2.02012019e-08]), 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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.22099126, -0.00768949, 0.0860431 ]), 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: [1.40974817 1.41007026 1.40827345] Fitting Results: (array([ 1.40316947, 1.64759915, -19.62499852]), 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: [1.2349587 1.2349587 1.2349587] Fitting Results: (array([ 1.23495870e+00, 1.28744501e-09, -5.38639979e-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: [1.22095514 1.22095728 1.22096673] Fitting Results: (array([ 1.2209882 , -0.00570074, 0.22942324]), 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: [1.40974817 1.41007026 1.40827345] Fitting Results: (array([ 1.40386725, 1.19399818, -52.32762312]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.2349587044292256, 1.234958704424489]) list([1.2349587044271422]) list([1.2349587044206611]) list([1.2349587044217756]) list([1.2349587044224932])] Formation Energy Fits By Size: [list([1.2209595260324684, 1.2209797067804717]) list([1.2209684017477314]) list([1.2209960117556793]) list([1.2209912632403903]) list([1.2209882039375253])] Relaxation Volume Fits By Size: [list([1.4104081985550845, 1.405805305780732]) list([1.408383795612085]) list([1.4020864122809231]) list([1.403169469594181]) list([1.403867245665214])] [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" 1.234958704424489 "source-unit" "eV" "source-std-uncert-value" 4.356933868621143e-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" 3.59278655052 "source-unit" "angstrom" } "host-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "host-c" { "source-value" 3.59278655052 "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" 3.511592990430679 "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" 3.59278655052 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.59278655052 "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" 1.2209797067804717 "source-unit" "eV" "source-std-uncert-value" 4.6520312660950084e-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" 3.59278655052 "source-unit" "angstrom" } "host-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "host-c" { "source-value" 3.59278655052 "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" 3.511592990430679 "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" 3.59278655052 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.59278655052 "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" 1.405805305780732 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0037498194104247907 } "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" 3.59278655052 "source-unit" "angstrom" } "host-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "host-c" { "source-value" 3.59278655052 "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" ] } } ]