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: Ni fcc EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 [3.49193858355] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.96775433 0. 0. ] [ 0. 13.96775433 0. ] [ 0. 0. 13.96775433]] Unrelaxed Cell Vector: [13.9677543342, 0.0, 13.9677543342, 0.0, 0.0, 13.9677543342] Unrelaxed Cell Energy: -1137.50629009 Energy of Unrelaxed Cell With Vacancy: -1137.50629009 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:11 -1131.147063 0.1734 FIRE: 1 22:24:11 -1131.151415 0.1508 FIRE: 2 22:24:11 -1131.157884 0.1089 FIRE: 3 22:24:11 -1131.163351 0.0542 FIRE: 4 22:24:11 -1131.165737 0.0342 FIRE: 5 22:24:11 -1131.165403 0.0495 FIRE: 6 22:24:11 -1131.165610 0.0472 FIRE: 7 22:24:11 -1131.165988 0.0426 FIRE: 8 22:24:11 -1131.166473 0.0360 FIRE: 9 22:24:11 -1131.166984 0.0278 FIRE: 10 22:24:11 -1131.167440 0.0182 FIRE: 11 22:24:11 -1131.167774 0.0093 FIRE: 12 22:24:11 -1131.167951 0.0093 FIRE: 13 22:24:11 -1131.167985 0.0129 FIRE: 14 22:24:11 -1131.167990 0.0128 FIRE: 15 22:24:11 -1131.168000 0.0125 FIRE: 16 22:24:11 -1131.168014 0.0120 FIRE: 17 22:24:11 -1131.168032 0.0115 FIRE: 18 22:24:11 -1131.168053 0.0108 FIRE: 19 22:24:11 -1131.168075 0.0099 FIRE: 20 22:24:11 -1131.168099 0.0090 FIRE: 21 22:24:11 -1131.168125 0.0079 FIRE: 22 22:24:11 -1131.168152 0.0066 FIRE: 23 22:24:11 -1131.168179 0.0054 FIRE: 24 22:24:11 -1131.168204 0.0045 FIRE: 25 22:24:11 -1131.168226 0.0038 FIRE: 26 22:24:11 -1131.168245 0.0046 FIRE: 27 22:24:11 -1131.168262 0.0051 FIRE: 28 22:24:11 -1131.168281 0.0051 FIRE: 29 22:24:11 -1131.168303 0.0045 FIRE: 30 22:24:11 -1131.168326 0.0032 FIRE: 31 22:24:12 -1131.168342 0.0014 FIRE: 32 22:24:12 -1131.168342 0.0018 FIRE: 33 22:24:12 -1131.168342 0.0018 FIRE: 34 22:24:12 -1131.168342 0.0017 FIRE: 35 22:24:12 -1131.168343 0.0015 FIRE: 36 22:24:12 -1131.168344 0.0014 FIRE: 37 22:24:12 -1131.168345 0.0012 FIRE: 38 22:24:12 -1131.168347 0.0010 FIRE: 39 22:24:12 -1131.168348 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894478 Iterations: 433 Function evaluations: 752 Current VFE: 1.89447843333 Energy of Supercell: -1137.50629009 Unrelaxed Cell Volume: 2725.08318587 Current Relaxed Cell Volume: 2724.46018474 Current Relaxation Volume: 0.623001125623 Current Cell: [[ 1.39666898e+01 0.00000000e+00 0.00000000e+00] [-9.72053520e-08 1.39666898e+01 0.00000000e+00] [ 8.00390553e-08 1.40104647e-07 1.39666899e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:29 -1131.168428 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894478 Iterations: 114 Function evaluations: 273 Step Time Energy fmax FIRE: 0 22:24:35 -1131.168428 0.0009 FIRE: 1 22:24:35 -1131.168428 0.0009 FIRE: 2 22:24:35 -1131.168429 0.0008 FIRE: 3 22:24:35 -1131.168430 0.0006 FIRE: 4 22:24:35 -1131.168431 0.0005 FIRE: 5 22:24:35 -1131.168432 0.0004 FIRE: 6 22:24:35 -1131.168432 0.0003 FIRE: 7 22:24:35 -1131.168432 0.0002 FIRE: 8 22:24:35 -1131.168432 0.0002 FIRE: 9 22:24:35 -1131.168432 0.0002 FIRE: 10 22:24:35 -1131.168432 0.0002 FIRE: 11 22:24:35 -1131.168432 0.0002 FIRE: 12 22:24:35 -1131.168432 0.0001 FIRE: 13 22:24:35 -1131.168432 0.0001 FIRE: 14 22:24:35 -1131.168432 0.0001 FIRE: 15 22:24:35 -1131.168432 0.0001 FIRE: 16 22:24:35 -1131.168432 0.0001 FIRE: 17 22:24:35 -1131.168432 0.0001 FIRE: 18 22:24:35 -1131.168432 0.0001 FIRE: 19 22:24:35 -1131.168432 0.0001 Optimization terminated successfully. Current function value: 1.894474 Iterations: 167 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8944740967 Vacancy Formation Energy (unrelaxed): 1.91584362968 Unrelaxed Cell Volume: 2725.08318587 Relaxed Cell Volume: 2724.46018474 Relaxation Volume: 0.623001125623 Relaxed Cell Vector: [13.966690965818497, -9.985009988498148e-08, 13.966690973687616, 8.247582403015443e-08, 1.39338656142405e-07, 13.966690941107311] Unrelaxed Cell Vector: [13.9677543342, 0.0, 13.9677543342, 0.0, 0.0, 13.9677543342] Relaxed Cell: [[ 1.39666910e+01 0.00000000e+00 0.00000000e+00] [-9.98500999e-08 1.39666910e+01 0.00000000e+00] [ 8.24758240e-08 1.39338656e-07 1.39666909e+01]] Unrelaxed Cell: [[13.96775433 0. 0. ] [ 0. 13.96775433 0. ] [ 0. 0. 13.96775433]] Supercell Size: 5 Unrelaxed Cell: [[17.45969292 0. 0. ] [ 0. 17.45969292 0. ] [ 0. 0. 17.45969292]] Unrelaxed Cell Vector: [17.45969291775, 0.0, 17.45969291775, 0.0, 0.0, 17.45969291775] Unrelaxed Cell Energy: -2221.69197283 Energy of Unrelaxed Cell With Vacancy: -2221.69197283 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:45 -2215.332745 0.1734 FIRE: 1 22:24:45 -2215.337097 0.1508 FIRE: 2 22:24:45 -2215.343567 0.1089 FIRE: 3 22:24:45 -2215.349034 0.0542 FIRE: 4 22:24:45 -2215.351419 0.0342 FIRE: 5 22:24:45 -2215.351084 0.0495 FIRE: 6 22:24:45 -2215.351291 0.0472 FIRE: 7 22:24:45 -2215.351669 0.0426 FIRE: 8 22:24:45 -2215.352154 0.0360 FIRE: 9 22:24:45 -2215.352666 0.0278 FIRE: 10 22:24:45 -2215.353122 0.0182 FIRE: 11 22:24:45 -2215.353456 0.0092 FIRE: 12 22:24:46 -2215.353633 0.0093 FIRE: 13 22:24:46 -2215.353664 0.0130 FIRE: 14 22:24:46 -2215.353669 0.0128 FIRE: 15 22:24:46 -2215.353679 0.0125 FIRE: 16 22:24:46 -2215.353693 0.0121 FIRE: 17 22:24:46 -2215.353711 0.0115 FIRE: 18 22:24:46 -2215.353732 0.0108 FIRE: 19 22:24:46 -2215.353755 0.0100 FIRE: 20 22:24:46 -2215.353779 0.0090 FIRE: 21 22:24:46 -2215.353806 0.0079 FIRE: 22 22:24:46 -2215.353835 0.0066 FIRE: 23 22:24:46 -2215.353864 0.0054 FIRE: 24 22:24:46 -2215.353893 0.0045 FIRE: 25 22:24:46 -2215.353920 0.0037 FIRE: 26 22:24:46 -2215.353946 0.0045 FIRE: 27 22:24:46 -2215.353973 0.0051 FIRE: 28 22:24:46 -2215.354002 0.0051 FIRE: 29 22:24:46 -2215.354036 0.0046 FIRE: 30 22:24:46 -2215.354071 0.0034 FIRE: 31 22:24:46 -2215.354100 0.0015 FIRE: 32 22:24:46 -2215.354113 0.0012 FIRE: 33 22:24:46 -2215.354108 0.0027 FIRE: 34 22:24:46 -2215.354109 0.0026 FIRE: 35 22:24:46 -2215.354111 0.0023 FIRE: 36 22:24:46 -2215.354114 0.0020 FIRE: 37 22:24:46 -2215.354117 0.0016 FIRE: 38 22:24:46 -2215.354120 0.0012 FIRE: 39 22:24:46 -2215.354122 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 371 Function evaluations: 659 Current VFE: 1.89442589368 Energy of Supercell: -2221.69197283 Unrelaxed Cell Volume: 5322.42809739 Current Relaxed Cell Volume: 5321.80458779 Current Relaxation Volume: 0.623509608309 Current Cell: [[ 1.74590113e+01 0.00000000e+00 0.00000000e+00] [ 5.27827816e-07 1.74590111e+01 0.00000000e+00] [ 5.41095877e-09 -1.38127983e-07 1.74590109e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:14 -2215.354163 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 105 Function evaluations: 259 Step Time Energy fmax FIRE: 0 22:25:23 -2215.354163 0.0008 FIRE: 1 22:25:23 -2215.354164 0.0007 FIRE: 2 22:25:23 -2215.354165 0.0005 FIRE: 3 22:25:23 -2215.354167 0.0004 FIRE: 4 22:25:23 -2215.354168 0.0004 FIRE: 5 22:25:23 -2215.354169 0.0005 FIRE: 6 22:25:23 -2215.354170 0.0004 FIRE: 7 22:25:23 -2215.354171 0.0002 FIRE: 8 22:25:23 -2215.354171 0.0002 FIRE: 9 22:25:23 -2215.354171 0.0002 FIRE: 10 22:25:23 -2215.354171 0.0002 FIRE: 11 22:25:23 -2215.354171 0.0002 FIRE: 12 22:25:23 -2215.354171 0.0002 FIRE: 13 22:25:23 -2215.354172 0.0002 FIRE: 14 22:25:23 -2215.354172 0.0002 FIRE: 15 22:25:23 -2215.354172 0.0001 FIRE: 16 22:25:23 -2215.354172 0.0001 FIRE: 17 22:25:23 -2215.354172 0.0001 FIRE: 18 22:25:23 -2215.354172 0.0001 FIRE: 19 22:25:23 -2215.354172 0.0001 Optimization terminated successfully. Current function value: 1.894417 Iterations: 172 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.89441702266 Vacancy Formation Energy (unrelaxed): 1.91584362968 Unrelaxed Cell Volume: 5322.42809739 Relaxed Cell Volume: 5321.80458779 Relaxation Volume: 0.623509608309 Relaxed Cell Vector: [17.459011774191232, 5.425267924167102e-07, 17.459011630959655, 5.5457741619278514e-09, -1.3794346246514694e-07, 17.459011514932847] Unrelaxed Cell Vector: [17.45969291775, 0.0, 17.45969291775, 0.0, 0.0, 17.45969291775] Relaxed Cell: [[ 1.74590118e+01 0.00000000e+00 0.00000000e+00] [ 5.42526792e-07 1.74590116e+01 0.00000000e+00] [ 5.54577416e-09 -1.37943462e-07 1.74590115e+01]] Unrelaxed Cell: [[17.45969292 0. 0. ] [ 0. 17.45969292 0. ] [ 0. 0. 17.45969292]] Supercell Size: 6 Unrelaxed Cell: [[20.9516315 0. 0. ] [ 0. 20.9516315 0. ] [ 0. 0. 20.9516315]] Unrelaxed Cell Vector: [20.9516315013, 0.0, 20.9516315013, 0.0, 0.0, 20.9516315013] Unrelaxed Cell Energy: -3839.08372906 Energy of Unrelaxed Cell With Vacancy: -3839.08372906 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:41 -3832.724501 0.1734 FIRE: 1 22:25:41 -3832.728854 0.1508 FIRE: 2 22:25:41 -3832.735323 0.1089 FIRE: 3 22:25:41 -3832.740790 0.0542 FIRE: 4 22:25:42 -3832.743175 0.0342 FIRE: 5 22:25:42 -3832.742840 0.0495 FIRE: 6 22:25:42 -3832.743047 0.0472 FIRE: 7 22:25:42 -3832.743425 0.0426 FIRE: 8 22:25:42 -3832.743910 0.0360 FIRE: 9 22:25:42 -3832.744422 0.0278 FIRE: 10 22:25:42 -3832.744878 0.0182 FIRE: 11 22:25:42 -3832.745212 0.0092 FIRE: 12 22:25:42 -3832.745389 0.0093 FIRE: 13 22:25:42 -3832.745420 0.0130 FIRE: 14 22:25:42 -3832.745426 0.0128 FIRE: 15 22:25:42 -3832.745435 0.0125 FIRE: 16 22:25:42 -3832.745450 0.0121 FIRE: 17 22:25:42 -3832.745468 0.0115 FIRE: 18 22:25:42 -3832.745489 0.0108 FIRE: 19 22:25:42 -3832.745512 0.0100 FIRE: 20 22:25:42 -3832.745536 0.0090 FIRE: 21 22:25:42 -3832.745563 0.0079 FIRE: 22 22:25:42 -3832.745591 0.0066 FIRE: 23 22:25:42 -3832.745621 0.0054 FIRE: 24 22:25:43 -3832.745650 0.0045 FIRE: 25 22:25:43 -3832.745677 0.0038 FIRE: 26 22:25:43 -3832.745702 0.0045 FIRE: 27 22:25:43 -3832.745728 0.0051 FIRE: 28 22:25:43 -3832.745758 0.0051 FIRE: 29 22:25:43 -3832.745792 0.0046 FIRE: 30 22:25:43 -3832.745828 0.0034 FIRE: 31 22:25:43 -3832.745860 0.0015 FIRE: 32 22:25:43 -3832.745877 0.0012 FIRE: 33 22:25:43 -3832.745880 0.0026 FIRE: 34 22:25:43 -3832.745881 0.0025 FIRE: 35 22:25:43 -3832.745883 0.0023 FIRE: 36 22:25:43 -3832.745886 0.0020 FIRE: 37 22:25:43 -3832.745890 0.0016 FIRE: 38 22:25:43 -3832.745893 0.0011 FIRE: 39 22:25:43 -3832.745896 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 277 Function evaluations: 517 Current VFE: 1.89442554626 Energy of Supercell: -3839.08372906 Unrelaxed Cell Volume: 9197.1557523 Current Relaxed Cell Volume: 9196.53271667 Current Relaxation Volume: 0.623035625384 Current Cell: [[ 2.09511580e+01 0.00000000e+00 0.00000000e+00] [-3.26854284e-07 2.09511584e+01 0.00000000e+00] [ 2.66018240e-07 -1.33979400e-07 2.09511588e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:15 -3832.745920 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 121 Function evaluations: 283 Step Time Energy fmax FIRE: 0 22:26:35 -3832.745920 0.0007 FIRE: 1 22:26:35 -3832.745921 0.0007 FIRE: 2 22:26:35 -3832.745923 0.0006 FIRE: 3 22:26:35 -3832.745926 0.0006 FIRE: 4 22:26:35 -3832.745928 0.0005 FIRE: 5 22:26:35 -3832.745931 0.0004 FIRE: 6 22:26:35 -3832.745933 0.0003 FIRE: 7 22:26:35 -3832.745935 0.0003 FIRE: 8 22:26:35 -3832.745936 0.0004 FIRE: 9 22:26:35 -3832.745937 0.0005 FIRE: 10 22:26:35 -3832.745937 0.0006 FIRE: 11 22:26:35 -3832.745937 0.0005 FIRE: 12 22:26:35 -3832.745938 0.0003 FIRE: 13 22:26:35 -3832.745938 0.0003 FIRE: 14 22:26:36 -3832.745938 0.0002 FIRE: 15 22:26:36 -3832.745938 0.0002 FIRE: 16 22:26:36 -3832.745938 0.0002 FIRE: 17 22:26:36 -3832.745938 0.0002 FIRE: 18 22:26:36 -3832.745939 0.0001 FIRE: 19 22:26:36 -3832.745939 0.0001 Optimization terminated successfully. Current function value: 1.894406 Iterations: 154 Function evaluations: 388 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.89440616165 Vacancy Formation Energy (unrelaxed): 1.91584362968 Unrelaxed Cell Volume: 9197.1557523 Relaxed Cell Volume: 9196.53271667 Relaxation Volume: 0.623035625384 Relaxed Cell Vector: [20.951158012263377, -3.3625322698824923e-07, 20.951158306267892, 2.676706154185837e-07, -1.3457455316811562e-07, 20.95115793046873] Unrelaxed Cell Vector: [20.9516315013, 0.0, 20.9516315013, 0.0, 0.0, 20.9516315013] Relaxed Cell: [[ 2.09511580e+01 0.00000000e+00 0.00000000e+00] [-3.36253227e-07 2.09511583e+01 0.00000000e+00] [ 2.67670615e-07 -1.34574553e-07 2.09511579e+01]] Unrelaxed Cell: [[20.9516315 0. 0. ] [ 0. 20.9516315 0. ] [ 0. 0. 20.9516315]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9158436296777381, 1.9158436296784203, 1.9158436296802392] Formation Energy By Size: [1.8944740966981044, 1.89441702266231, 1.8944061616489307] Relaxation Volume By Size: [0.6230011256229773, 0.6235096083091776, 0.6230356253836362] [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: [1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -8.94489470e-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: [1.8944741 1.89441702] Fitting Results: (array([1.89435714, 0.00748512]), 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: [0.62300113 0.62350961] Fitting Results: (array([ 0.6240431 , -0.06668625]), 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: [1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -5.39735673e-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: [1.89441702 1.89440616] Fitting Results: (array([1.89439124, 0.0032225 ]), 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: [0.62350961 0.62303563] Fitting Results: (array([0.62238455, 0.1406323 ]), 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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -2.03937223e-10]), array([7.03245482e-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: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([1.89437214, 0.00640114]), array([6.30268453e-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: [0.62300113 0.62350961 0.62303563] Fitting Results: (array([ 0.62331365, -0.01396557]), array([1.49089982e-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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -2.49252278e-09, 7.94516509e-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: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([ 1.89441879, -0.01526474, 0.07521635]), 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: [0.62300113 0.62350961 0.62303563] Fitting Results: (array([ 0.62104453, 1.03978521, -3.65825253]), 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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -1.41186505e-09, 1.53580533e-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: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([ 1.89441077, -0.00503423, 0.14539366]), 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: [0.62300113 0.62350961 0.62303563] Fitting Results: (array([ 0.62143479, 0.54220979, -7.07142477]), 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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -1.05688783e-09, 4.09503432e-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: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([ 1.89440560e+00, -1.67368258e-03, 3.87674160e-01]), 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: [0.62300113 0.62350961 0.62303563] Fitting Results: (array([ 0.62168621, 0.37876493, -18.85507659]), 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([1.9158436296791348, 1.9158436296827384]) list([1.91584362968072]) list([1.9158436296856491]) list([1.9158436296848018]) list([1.9158436296842545])] Formation Energy Fits By Size: [list([1.8943571417067215, 1.8943912426745084]) list([1.8943721396879767]) list([1.8944187944498072]) list([1.8944107705169544]) list([1.894405600976734])] Relaxation Volume Fits By Size: [list([0.6240430983406005, 0.6223845499364641]) list([0.6233136504835594]) list([0.6210445306960359]) list([0.6214347859260733]) list([0.6216862137663011])] [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" 1.9158436296827384 "source-unit" "eV" "source-std-uncert-value" 1.9384613096917967e-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" 3.49193858355 "source-unit" "angstrom" } "host-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "host-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.443383945668651 "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" 3.49193858355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } } { "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" 1.8943912426745084 "source-unit" "eV" "source-std-uncert-value" 3.3687735854935224e-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" 3.49193858355 "source-unit" "angstrom" } "host-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "host-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.443383945668651 "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" 3.49193858355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6223845499364641 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0013986768544888937 } "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" 3.49193858355 "source-unit" "angstrom" } "host-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "host-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } } ]