element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 15:47:11 -454.391750 4.759379 BFGS: 1 15:47:12 -462.913515 3.531968 BFGS: 2 15:47:13 -466.971477 1.642545 BFGS: 3 15:47:14 -467.809382 0.741997 BFGS: 4 15:47:14 -468.069952 0.687763 BFGS: 5 15:47:15 -468.459011 0.563589 BFGS: 6 15:47:16 -468.518361 0.539254 BFGS: 7 15:47:16 -468.547396 0.531899 BFGS: 8 15:47:17 -468.589218 0.522649 BFGS: 9 15:47:18 -468.644643 0.510055 BFGS: 10 15:47:19 -468.702126 0.497040 BFGS: 11 15:47:20 -468.761861 0.483663 BFGS: 12 15:47:21 -468.823151 0.470024 BFGS: 13 15:47:21 -468.885392 0.456202 BFGS: 14 15:47:22 -468.948115 0.442253 BFGS: 15 15:47:22 -469.010935 0.428217 BFGS: 16 15:47:23 -469.073523 0.414122 BFGS: 17 15:47:24 -469.135584 0.399991 BFGS: 18 15:47:24 -469.196855 0.385842 BFGS: 19 15:47:25 -469.257098 0.371690 BFGS: 20 15:47:26 -469.316101 0.357548 BFGS: 21 15:47:26 -469.373678 0.343426 BFGS: 22 15:47:27 -469.429664 0.329332 BFGS: 23 15:47:28 -469.483921 0.315275 BFGS: 24 15:47:28 -469.536328 0.301260 BFGS: 25 15:47:29 -469.586786 0.287293 BFGS: 26 15:47:30 -469.635212 0.273378 BFGS: 27 15:47:30 -469.681536 0.259518 BFGS: 28 15:47:31 -469.725704 0.245716 BFGS: 29 15:47:31 -469.767669 0.231975 BFGS: 30 15:47:32 -469.807397 0.218296 BFGS: 31 15:47:32 -469.844860 0.204682 BFGS: 32 15:47:33 -469.880036 0.191133 BFGS: 33 15:47:33 -469.912910 0.177650 BFGS: 34 15:47:34 -469.943471 0.164235 BFGS: 35 15:47:35 -469.971710 0.150888 BFGS: 36 15:47:36 -469.997624 0.137608 BFGS: 37 15:47:36 -470.021210 0.124398 BFGS: 38 15:47:37 -470.042468 0.111257 BFGS: 39 15:47:38 -470.061400 0.098185 BFGS: 40 15:47:38 -470.078009 0.085183 BFGS: 41 15:47:39 -470.092299 0.072250 BFGS: 42 15:47:40 -470.104275 0.059387 BFGS: 43 15:47:40 -470.113941 0.046594 BFGS: 44 15:47:42 -470.121303 0.033871 BFGS: 45 15:47:42 -470.126367 0.021218 BFGS: 46 15:47:43 -470.129134 0.008637 BFGS: 47 15:47:44 -470.129706 0.000931 BFGS: 48 15:47:44 -470.129706 0.000742 BFGS: 49 15:47:45 -470.129707 0.000129 BFGS: 50 15:47:46 -470.129707 0.000082 BFGS: 51 15:47:46 -470.129707 0.000025 BFGS: 52 15:47:47 -470.129707 0.000004 BFGS: 53 15:47:47 -470.129707 0.000000 BFGS: 54 15:47:48 -470.129707 0.000000 BFGS: 55 15:47:49 -470.129707 0.000000 Minimization converged after 55 steps. Maximum force component: 4.172550177160534e-09 eV/Angstrom Maximum stress component: 1.5796041277537426e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.06003735e-01 1.47466636e-35 5.61441171e-37] [2.93996265e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.06003735e-01 3.71626824e-35] [1.00000000e+00 2.93996265e-01 3.71626824e-35] [1.00000000e+00 0.00000000e+00 7.06003735e-01] [1.00000000e+00 0.00000000e+00 2.93996265e-01] [7.06003735e-01 5.00000000e-01 5.00000000e-01] [2.93996265e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.06003735e-01 5.00000000e-01] [1.00000000e+00 7.93996265e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.06003735e-01] [1.00000000e+00 5.00000000e-01 7.93996265e-01] [2.06003735e-01 1.85813412e-35 5.00000000e-01] [7.93996265e-01 1.85813412e-35 5.00000000e-01] [5.00000000e-01 7.06003735e-01 5.00000000e-01] [5.00000000e-01 2.93996265e-01 5.00000000e-01] [5.00000000e-01 1.02197377e-34 2.06003735e-01] [5.00000000e-01 0.00000000e+00 7.93996265e-01] [2.06003735e-01 5.00000000e-01 7.43253647e-35] [7.93996265e-01 5.00000000e-01 7.43253647e-35] [5.00000000e-01 2.06003735e-01 1.11488047e-34] [5.00000000e-01 7.93996265e-01 2.60138777e-34] [5.00000000e-01 5.00000000e-01 7.06003735e-01] [5.00000000e-01 5.00000000e-01 2.93996265e-01] [1.00000000e+00 0.00000000e+00 1.75897124e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.57440235e-35] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.80678573e-01 3.80678573e-01 3.80678573e-01] [6.19321427e-01 6.19321427e-01 3.80678573e-01] [6.19321427e-01 3.80678573e-01 6.19321427e-01] [3.80678573e-01 6.19321427e-01 6.19321427e-01] [3.80678573e-01 3.80678573e-01 6.19321427e-01] [6.19321427e-01 6.19321427e-01 6.19321427e-01] [3.80678573e-01 6.19321427e-01 3.80678573e-01] [6.19321427e-01 3.80678573e-01 3.80678573e-01] [3.80678573e-01 8.80678573e-01 8.80678573e-01] [6.19321427e-01 1.19321427e-01 8.80678573e-01] [6.19321427e-01 8.80678573e-01 1.19321427e-01] [3.80678573e-01 1.19321427e-01 1.19321427e-01] [3.80678573e-01 8.80678573e-01 1.19321427e-01] [6.19321427e-01 1.19321427e-01 1.19321427e-01] [3.80678573e-01 1.19321427e-01 8.80678573e-01] [6.19321427e-01 8.80678573e-01 8.80678573e-01] [8.80678573e-01 3.80678573e-01 8.80678573e-01] [1.19321427e-01 6.19321427e-01 8.80678573e-01] [1.19321427e-01 3.80678573e-01 1.19321427e-01] [8.80678573e-01 6.19321427e-01 1.19321427e-01] [8.80678573e-01 3.80678573e-01 1.19321427e-01] [1.19321427e-01 6.19321427e-01 1.19321427e-01] [8.80678573e-01 6.19321427e-01 8.80678573e-01] [1.19321427e-01 3.80678573e-01 8.80678573e-01] [8.80678573e-01 8.80678573e-01 3.80678573e-01] [1.19321427e-01 1.19321427e-01 3.80678573e-01] [1.19321427e-01 8.80678573e-01 6.19321427e-01] [8.80678573e-01 1.19321427e-01 6.19321427e-01] [8.80678573e-01 8.80678573e-01 6.19321427e-01] [1.19321427e-01 1.19321427e-01 6.19321427e-01] [8.80678573e-01 1.19321427e-01 3.80678573e-01] [1.19321427e-01 8.80678573e-01 3.80678573e-01] [1.00000000e+00 1.63947881e-01 1.63947881e-01] [1.00000000e+00 8.36052119e-01 1.63947881e-01] [1.00000000e+00 1.63947881e-01 8.36052119e-01] [1.00000000e+00 8.36052119e-01 8.36052119e-01] [1.63947881e-01 6.50346941e-35 1.63947881e-01] [1.63947881e-01 3.71626824e-34 8.36052119e-01] [8.36052119e-01 6.50346941e-35 1.63947881e-01] [8.36052119e-01 3.71626824e-34 8.36052119e-01] [1.63947881e-01 1.63947881e-01 6.50346941e-35] [8.36052119e-01 1.63947881e-01 8.36160353e-35] [1.63947881e-01 8.36052119e-01 3.71626824e-34] [8.36052119e-01 8.36052119e-01 4.45952188e-34] [1.00000000e+00 6.63947881e-01 6.63947881e-01] [1.00000000e+00 3.36052119e-01 6.63947881e-01] [1.00000000e+00 6.63947881e-01 3.36052119e-01] [1.00000000e+00 3.36052119e-01 3.36052119e-01] [1.63947881e-01 5.00000000e-01 6.63947881e-01] [1.63947881e-01 5.00000000e-01 3.36052119e-01] [8.36052119e-01 5.00000000e-01 6.63947881e-01] [8.36052119e-01 5.00000000e-01 3.36052119e-01] [1.63947881e-01 6.63947881e-01 5.00000000e-01] [8.36052119e-01 6.63947881e-01 5.00000000e-01] [1.63947881e-01 3.36052119e-01 5.00000000e-01] [8.36052119e-01 3.36052119e-01 5.00000000e-01] [5.00000000e-01 1.63947881e-01 6.63947881e-01] [5.00000000e-01 8.36052119e-01 6.63947881e-01] [5.00000000e-01 1.63947881e-01 3.36052119e-01] [5.00000000e-01 8.36052119e-01 3.36052119e-01] [6.63947881e-01 3.71626824e-35 6.63947881e-01] [6.63947881e-01 3.71626824e-35 3.36052119e-01] [3.36052119e-01 1.11488047e-34 6.63947881e-01] [3.36052119e-01 0.00000000e+00 3.36052119e-01] [6.63947881e-01 1.63947881e-01 5.00000000e-01] [3.36052119e-01 1.63947881e-01 5.00000000e-01] [6.63947881e-01 8.36052119e-01 5.00000000e-01] [3.36052119e-01 8.36052119e-01 5.00000000e-01] [5.00000000e-01 6.63947881e-01 1.63947881e-01] [5.00000000e-01 3.36052119e-01 1.63947881e-01] [5.00000000e-01 6.63947881e-01 8.36052119e-01] [5.00000000e-01 3.36052119e-01 8.36052119e-01] [6.63947881e-01 5.00000000e-01 1.63947881e-01] [6.63947881e-01 5.00000000e-01 8.36052119e-01] [3.36052119e-01 5.00000000e-01 1.63947881e-01] [3.36052119e-01 5.00000000e-01 8.36052119e-01] [6.63947881e-01 6.63947881e-01 2.60138777e-34] [3.36052119e-01 6.63947881e-01 2.22976094e-34] [6.63947881e-01 3.36052119e-01 1.11488047e-34] [3.36052119e-01 3.36052119e-01 1.11488047e-34]] cellpar = Cell([[10.364859702643992, -9.943063313263029e-32, 5.016737291729776e-32], [-2.9560087577797885e-31, 10.364859702643992, -2.99898836208766e-18], [2.1042213858741038e-31, -2.998988362087683e-18, 10.364859702643992]]) forces = [[-4.17255018e-09 4.25855865e-32 -4.25855865e-32] [ 4.17255018e-09 -4.25855865e-32 -4.25855865e-32] [-7.98479746e-32 -4.17255018e-09 1.20733625e-27] [ 1.59695948e-32 4.17255018e-09 -1.20733625e-27] [ 3.72623881e-32 1.20725108e-27 -4.17255018e-09] [-4.25855864e-32 -1.20731495e-27 4.17255018e-09] [-4.17255018e-09 4.25855865e-32 -8.51711730e-32] [ 4.17255018e-09 -4.25855865e-32 2.12927933e-32] [-4.25855864e-32 -4.17255018e-09 1.20733625e-27] [-4.30846365e-32 4.17255018e-09 -1.20733625e-27] [ 4.12547868e-32 1.20720849e-27 -4.17255018e-09] [-4.12547868e-32 -1.20725108e-27 4.17255018e-09] [-4.17255018e-09 4.25855865e-32 -8.78327722e-32] [ 4.17255018e-09 -4.25855865e-32 1.59695950e-32] [-4.25855864e-32 -4.17255018e-09 1.20733625e-27] [-4.25855866e-32 4.17255018e-09 -1.20733625e-27] [ 4.25855864e-32 1.20725108e-27 -4.17255018e-09] [-4.25855864e-32 -1.20733625e-27 4.17255018e-09] [-4.17255018e-09 4.25855865e-32 -4.25855865e-32] [ 4.17255018e-09 -4.25855865e-32 -4.25855865e-32] [-8.51711729e-32 -4.17255018e-09 1.20733625e-27] [-1.18999149e-40 4.17255018e-09 -1.20733625e-27] [ 4.25855864e-32 1.20721914e-27 -4.17255018e-09] [-4.25855864e-32 -1.20723511e-27 4.17255018e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.12927932e-32 -5.64259021e-31 1.05399327e-30] [ 3.95247475e-31 7.02662177e-31 -8.25095738e-32] [-7.45247764e-32 -5.42966228e-31 6.38783797e-32] [ 5.11027038e-31 9.79468489e-31 -6.81369384e-31] [-4.04563072e-31 -1.10722525e-30 -2.98099105e-31] [-2.50190321e-31 5.66920620e-31 -1.03270047e-30] [-2.12927932e-31 6.30799000e-31 -2.90114308e-31] [-3.06083903e-31 -1.23498201e-30 1.06463966e-30] [ 1.09009801e-09 1.09009801e-09 1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 -1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 -1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 -1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 1.09009801e-09 -1.09009801e-09] [-1.09009801e-09 -1.09009801e-09 -1.09009801e-09] [ 1.09009801e-09 -1.09009801e-09 1.09009801e-09] [-1.09009801e-09 1.09009801e-09 1.09009801e-09] [ 1.45653765e-41 -1.77236818e-09 -1.77236818e-09] [-8.65288209e-41 1.77236818e-09 -1.77236818e-09] [ 8.65288209e-41 -1.77236818e-09 1.77236818e-09] [-1.45653765e-41 1.77236818e-09 1.77236818e-09] [-1.77236818e-09 5.12820405e-28 -1.77236818e-09] [-1.77236818e-09 -5.12862990e-28 1.77236818e-09] [ 1.77236818e-09 5.12820405e-28 -1.77236818e-09] [ 1.77236818e-09 -5.12777819e-28 1.77236818e-09] [-1.77236818e-09 -1.77236818e-09 5.12820405e-28] [ 1.77236818e-09 -1.77236818e-09 5.12777819e-28] [-1.77236818e-09 1.77236818e-09 -5.12820405e-28] [ 1.77236818e-09 1.77236818e-09 -5.12777819e-28] [ 1.45653765e-41 -1.77236818e-09 -1.77236818e-09] [-8.65288209e-41 1.77236818e-09 -1.77236818e-09] [ 8.65288209e-41 -1.77236818e-09 1.77236818e-09] [-1.45653765e-41 1.77236818e-09 1.77236818e-09] [-1.77236818e-09 5.12820405e-28 -1.77236818e-09] [-1.77236818e-09 -5.12820405e-28 1.77236818e-09] [ 1.77236818e-09 5.12820405e-28 -1.77236818e-09] [ 1.77236818e-09 -5.12820405e-28 1.77236818e-09] [-1.77236818e-09 -1.77236818e-09 5.12820405e-28] [ 1.77236818e-09 -1.77236818e-09 5.12820405e-28] [-1.77236818e-09 1.77236818e-09 -5.12820405e-28] [ 1.77236818e-09 1.77236818e-09 -5.12820405e-28] [ 1.45653765e-41 -1.77236818e-09 -1.77236818e-09] [-4.25855866e-32 1.77236818e-09 -1.77236818e-09] [ 8.65288209e-41 -1.77236818e-09 1.77236818e-09] [ 4.25855865e-32 1.77236818e-09 1.77236818e-09] [-1.77236818e-09 5.12820405e-28 -1.77236818e-09] [-1.77236818e-09 -5.12820405e-28 1.77236818e-09] [ 1.77236818e-09 5.12820405e-28 -1.77236818e-09] [ 1.77236818e-09 -5.12862990e-28 1.77236818e-09] [-1.77236818e-09 -1.77236818e-09 5.12820405e-28] [ 1.77236818e-09 -1.77236818e-09 5.12820405e-28] [-1.77236818e-09 1.77236818e-09 -5.12820405e-28] [ 1.77236818e-09 1.77236818e-09 -5.12820405e-28] [ 1.45653765e-41 -1.77236818e-09 -1.77236818e-09] [-8.65288209e-41 1.77236818e-09 -1.77236818e-09] [ 8.65288209e-41 -1.77236818e-09 1.77236818e-09] [-4.25855865e-32 1.77236818e-09 1.77236818e-09] [-1.77236818e-09 5.12820405e-28 -1.77236818e-09] [-1.77236818e-09 -5.12820405e-28 1.77236818e-09] [ 1.77236818e-09 5.12820405e-28 -1.77236818e-09] [ 1.77236818e-09 -5.12820405e-28 1.77236818e-09] [-1.77236818e-09 -1.77236818e-09 5.12820405e-28] [ 1.77236818e-09 -1.77236818e-09 5.12777819e-28] [-1.77236818e-09 1.77236818e-09 -5.12820405e-28] [ 1.77236818e-09 1.77236818e-09 -5.12862990e-28]] stress = [1.57960413e-10 1.57960413e-10 1.57960413e-10 1.15143869e-26 6.88406329e-34 4.79399137e-50] energy per atom = -4.05284230304431 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 15:49:00 -419.615032 4.627431 BFGS: 1 15:49:00 -430.137041 3.766519 BFGS: 2 15:49:01 -439.256970 5.405857 BFGS: 3 15:49:01 -446.090112 6.543002 BFGS: 4 15:49:02 -451.474875 6.993358 BFGS: 5 15:49:02 -455.288251 6.675168 BFGS: 6 15:49:03 -457.289250 6.150296 BFGS: 7 15:49:03 -458.556070 5.699902 BFGS: 8 15:49:04 -459.554332 5.348095 BFGS: 9 15:49:05 -460.451081 5.066101 BFGS: 10 15:49:05 -461.303723 4.830109 BFGS: 11 15:49:06 -462.133644 4.624780 BFGS: 12 15:49:06 -462.949580 4.440258 BFGS: 13 15:49:06 -463.755308 4.269971 BFGS: 14 15:49:07 -464.552433 4.109356 BFGS: 15 15:49:08 -465.341482 3.955098 BFGS: 16 15:49:08 -466.122374 3.804648 BFGS: 17 15:49:08 -466.894618 3.655891 BFGS: 18 15:49:09 -467.657384 3.506915 BFGS: 19 15:49:09 -468.409529 3.355841 BFGS: 20 15:49:09 -469.149566 3.200717 BFGS: 21 15:49:09 -469.875623 3.049073 BFGS: 22 15:49:09 -470.585375 2.900766 BFGS: 23 15:49:10 -471.275968 2.738991 BFGS: 24 15:49:10 -471.943925 2.562281 BFGS: 25 15:49:11 -472.585055 2.369139 BFGS: 26 15:49:11 -473.194336 2.158053 BFGS: 27 15:49:11 -473.765785 1.927460 BFGS: 28 15:49:12 -474.292284 1.675649 BFGS: 29 15:49:12 -474.765346 1.400624 BFGS: 30 15:49:13 -475.174832 1.100015 BFGS: 31 15:49:13 -475.508602 0.771103 BFGS: 32 15:49:14 -475.752257 0.658630 BFGS: 33 15:49:14 -475.889377 0.672573 BFGS: 34 15:49:15 -475.914865 0.682295 BFGS: 35 15:49:16 -475.918740 0.682739 BFGS: 36 15:49:16 -475.948067 0.692393 BFGS: 37 15:49:17 -475.958792 0.696985 BFGS: 38 15:49:17 -475.978009 0.700916 BFGS: 39 15:49:18 -476.012938 0.699844 BFGS: 40 15:49:18 -476.062251 0.692404 BFGS: 41 15:49:19 -476.119937 0.681649 BFGS: 42 15:49:19 -476.184396 0.669130 BFGS: 43 15:49:20 -476.253927 0.670539 BFGS: 44 15:49:20 -476.327202 0.675274 BFGS: 45 15:49:21 -476.403226 0.674089 BFGS: 46 15:49:21 -476.481247 0.668839 BFGS: 47 15:49:22 -476.560693 0.660781 BFGS: 48 15:49:22 -476.641122 0.650783 BFGS: 49 15:49:23 -476.722187 0.639453 BFGS: 50 15:49:24 -476.803609 0.627216 BFGS: 51 15:49:24 -476.885159 0.614373 BFGS: 52 15:49:24 -476.966646 0.601133 BFGS: 53 15:49:25 -477.047906 0.587645 BFGS: 54 15:49:26 -477.128792 0.574014 BFGS: 55 15:49:26 -477.209176 0.560312 BFGS: 56 15:49:27 -477.288937 0.546588 BFGS: 57 15:49:27 -477.367965 0.532876 BFGS: 58 15:49:28 -477.446159 0.519198 BFGS: 59 15:49:28 -477.523420 0.505566 BFGS: 60 15:49:29 -477.599658 0.491985 BFGS: 61 15:49:29 -477.674784 0.478458 BFGS: 62 15:49:30 -477.748716 0.464986 BFGS: 63 15:49:31 -477.821374 0.451565 BFGS: 64 15:49:31 -477.892682 0.438194 BFGS: 65 15:49:32 -477.962570 0.424868 BFGS: 66 15:49:32 -478.030969 0.412669 BFGS: 67 15:49:33 -478.097815 0.404996 BFGS: 68 15:49:33 -478.163045 0.396765 BFGS: 69 15:49:34 -478.226602 0.388008 BFGS: 70 15:49:34 -478.288429 0.378760 BFGS: 71 15:49:35 -478.348476 0.369049 BFGS: 72 15:49:36 -478.406691 0.358902 BFGS: 73 15:49:36 -478.463029 0.348345 BFGS: 74 15:49:37 -478.517444 0.337400 BFGS: 75 15:49:37 -478.569895 0.326089 BFGS: 76 15:49:38 -478.620341 0.314430 BFGS: 77 15:49:38 -478.668745 0.302441 BFGS: 78 15:49:39 -478.715070 0.290139 BFGS: 79 15:49:40 -478.759282 0.277537 BFGS: 80 15:49:40 -478.801349 0.264647 BFGS: 81 15:49:41 -478.841239 0.251482 BFGS: 82 15:49:41 -478.878921 0.238052 BFGS: 83 15:49:42 -478.914368 0.224365 BFGS: 84 15:49:43 -478.947551 0.210429 BFGS: 85 15:49:43 -478.978444 0.196249 BFGS: 86 15:49:44 -479.007021 0.181831 BFGS: 87 15:49:44 -479.033256 0.167176 BFGS: 88 15:49:45 -479.057124 0.152287 BFGS: 89 15:49:45 -479.078602 0.137163 BFGS: 90 15:49:46 -479.097666 0.121800 BFGS: 91 15:49:47 -479.114290 0.106192 BFGS: 92 15:49:47 -479.128452 0.090326 BFGS: 93 15:49:48 -479.140126 0.074185 BFGS: 94 15:49:48 -479.149286 0.057737 BFGS: 95 15:49:49 -479.155905 0.040927 BFGS: 96 15:49:49 -479.159950 0.023640 BFGS: 97 15:49:50 -479.161379 0.005530 BFGS: 98 15:49:50 -479.161386 0.004320 BFGS: 99 15:49:51 -479.161397 0.001885 BFGS: 100 15:49:51 -479.161404 0.000606 BFGS: 101 15:49:51 -479.161405 0.000187 BFGS: 102 15:49:52 -479.161406 0.000093 BFGS: 103 15:49:52 -479.161406 0.000058 BFGS: 104 15:49:53 -479.161406 0.000028 BFGS: 105 15:49:53 -479.161406 0.000004 BFGS: 106 15:49:53 -479.161406 0.000001 BFGS: 107 15:49:54 -479.161406 0.000000 BFGS: 108 15:49:54 -479.161406 0.000000 Minimization converged after 108 steps. Maximum force component: 2.3094283533337722e-09 eV/Angstrom Maximum stress component: 3.0719202625958986e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.15476410e-01 2.07285383e-34 1.06136647e-34] [2.84523590e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.15476410e-01 8.22945697e-35] [1.00000000e+00 2.84523590e-01 0.00000000e+00] [1.00000000e+00 1.73732981e-34 7.15476410e-01] [1.00000000e+00 0.00000000e+00 2.84523590e-01] [7.15476410e-01 5.00000000e-01 5.00000000e-01] [2.84523590e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.15476410e-01 5.00000000e-01] [1.00000000e+00 7.84523590e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.15476410e-01] [1.00000000e+00 5.00000000e-01 7.84523590e-01] [2.15476410e-01 2.05736424e-34 5.00000000e-01] [7.84523590e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.15476410e-01 5.00000000e-01] [5.00000000e-01 2.84523590e-01 5.00000000e-01] [5.00000000e-01 1.47444437e-34 2.15476410e-01] [5.00000000e-01 0.00000000e+00 7.84523590e-01] [2.15476410e-01 5.00000000e-01 6.85788081e-35] [7.84523590e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.15476410e-01 4.80051657e-35] [5.00000000e-01 7.84523590e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.15476410e-01] [5.00000000e-01 5.00000000e-01 2.84523590e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.14384108e-36] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.92523647e-01 3.92523647e-01 3.92523647e-01] [6.07476353e-01 6.07476353e-01 3.92523647e-01] [6.07476353e-01 3.92523647e-01 6.07476353e-01] [3.92523647e-01 6.07476353e-01 6.07476353e-01] [3.92523647e-01 3.92523647e-01 6.07476353e-01] [6.07476353e-01 6.07476353e-01 6.07476353e-01] [3.92523647e-01 6.07476353e-01 3.92523647e-01] [6.07476353e-01 3.92523647e-01 3.92523647e-01] [3.92523647e-01 8.92523647e-01 8.92523647e-01] [6.07476353e-01 1.07476353e-01 8.92523647e-01] [6.07476353e-01 8.92523647e-01 1.07476353e-01] [3.92523647e-01 1.07476353e-01 1.07476353e-01] [3.92523647e-01 8.92523647e-01 1.07476353e-01] [6.07476353e-01 1.07476353e-01 1.07476353e-01] [3.92523647e-01 1.07476353e-01 8.92523647e-01] [6.07476353e-01 8.92523647e-01 8.92523647e-01] [8.92523647e-01 3.92523647e-01 8.92523647e-01] [1.07476353e-01 6.07476353e-01 8.92523647e-01] [1.07476353e-01 3.92523647e-01 1.07476353e-01] [8.92523647e-01 6.07476353e-01 1.07476353e-01] [8.92523647e-01 3.92523647e-01 1.07476353e-01] [1.07476353e-01 6.07476353e-01 1.07476353e-01] [8.92523647e-01 6.07476353e-01 8.92523647e-01] [1.07476353e-01 3.92523647e-01 8.92523647e-01] [8.92523647e-01 8.92523647e-01 3.92523647e-01] [1.07476353e-01 1.07476353e-01 3.92523647e-01] [1.07476353e-01 8.92523647e-01 6.07476353e-01] [8.92523647e-01 1.07476353e-01 6.07476353e-01] [8.92523647e-01 8.92523647e-01 6.07476353e-01] [1.07476353e-01 1.07476353e-01 6.07476353e-01] [8.92523647e-01 1.07476353e-01 3.92523647e-01] [1.07476353e-01 8.92523647e-01 3.92523647e-01] [1.00000000e+00 1.61050113e-01 1.61050113e-01] [1.00000000e+00 8.38949887e-01 1.61050113e-01] [1.00000000e+00 1.61050113e-01 8.38949887e-01] [1.00000000e+00 8.38949887e-01 8.38949887e-01] [1.61050113e-01 3.42894041e-36 1.61050113e-01] [1.61050113e-01 0.00000000e+00 8.38949887e-01] [8.38949887e-01 3.08604637e-34 1.61050113e-01] [8.38949887e-01 5.02911260e-35 8.38949887e-01] [1.61050113e-01 1.61050113e-01 9.14384108e-36] [8.38949887e-01 1.61050113e-01 0.00000000e+00] [1.61050113e-01 8.38949887e-01 3.52037882e-34] [8.38949887e-01 8.38949887e-01 2.28596027e-35] [1.00000000e+00 6.61050113e-01 6.61050113e-01] [1.00000000e+00 3.38949887e-01 6.61050113e-01] [1.00000000e+00 6.61050113e-01 3.38949887e-01] [1.00000000e+00 3.38949887e-01 3.38949887e-01] [1.61050113e-01 5.00000000e-01 6.61050113e-01] [1.61050113e-01 5.00000000e-01 3.38949887e-01] [8.38949887e-01 5.00000000e-01 6.61050113e-01] [8.38949887e-01 5.00000000e-01 3.38949887e-01] [1.61050113e-01 6.61050113e-01 5.00000000e-01] [8.38949887e-01 6.61050113e-01 5.00000000e-01] [1.61050113e-01 3.38949887e-01 5.00000000e-01] [8.38949887e-01 3.38949887e-01 5.00000000e-01] [5.00000000e-01 1.61050113e-01 6.61050113e-01] [5.00000000e-01 8.38949887e-01 6.61050113e-01] [5.00000000e-01 1.61050113e-01 3.38949887e-01] [5.00000000e-01 8.38949887e-01 3.38949887e-01] [6.61050113e-01 1.37157616e-35 6.61050113e-01] [6.61050113e-01 0.00000000e+00 3.38949887e-01] [3.38949887e-01 3.42894041e-34 6.61050113e-01] [3.38949887e-01 0.00000000e+00 3.38949887e-01] [6.61050113e-01 1.61050113e-01 5.00000000e-01] [3.38949887e-01 1.61050113e-01 5.00000000e-01] [6.61050113e-01 8.38949887e-01 5.00000000e-01] [3.38949887e-01 8.38949887e-01 5.00000000e-01] [5.00000000e-01 6.61050113e-01 1.61050113e-01] [5.00000000e-01 3.38949887e-01 1.61050113e-01] [5.00000000e-01 6.61050113e-01 8.38949887e-01] [5.00000000e-01 3.38949887e-01 8.38949887e-01] [6.61050113e-01 5.00000000e-01 1.61050113e-01] [6.61050113e-01 5.00000000e-01 8.38949887e-01] [3.38949887e-01 5.00000000e-01 1.61050113e-01] [3.38949887e-01 5.00000000e-01 8.38949887e-01] [6.61050113e-01 6.61050113e-01 2.74315232e-35] [3.38949887e-01 6.61050113e-01 0.00000000e+00] [6.61050113e-01 3.38949887e-01 3.31464239e-34] [3.38949887e-01 3.38949887e-01 0.00000000e+00]] cellpar = Cell([[10.53129602158486, -2.8348843639775134e-32, 1.0161786126602381e-32], [-5.745716924653543e-32, 10.53129602158486, -4.921598584224937e-19], [-1.0210852845496688e-32, -4.921598584224927e-19, 10.53129602158486]]) forces = [[-6.81876391e-10 3.46155321e-31 -6.57951519e-43] [ 6.81876391e-10 1.73077661e-31 6.57951495e-43] [ 3.72021517e-42 -6.81876391e-10 3.20392589e-29] [-3.72021517e-42 6.81876391e-10 -3.18661813e-29] [ 3.46155321e-31 3.18661813e-29 -6.81876391e-10] [ 1.73077661e-31 -3.18661813e-29 6.81876391e-10] [-6.81876391e-10 2.59616491e-31 -6.57951515e-43] [ 6.81876391e-10 8.65388303e-32 6.57951499e-43] [ 3.72021517e-42 -6.81876391e-10 3.20392589e-29] [-4.32694152e-32 6.81876391e-10 -3.17796424e-29] [ 2.59616491e-31 3.18661813e-29 -6.81876391e-10] [ 8.65388303e-32 -3.18661813e-29 6.81876391e-10] [-6.81876391e-10 3.46155321e-31 -6.57951519e-43] [ 6.81876391e-10 1.73077661e-31 6.57951495e-43] [ 3.72021517e-42 -6.81876391e-10 3.20392589e-29] [-3.72021517e-42 6.81876391e-10 -3.17796424e-29] [ 3.46155321e-31 3.18661813e-29 -6.81876391e-10] [ 1.73077661e-31 -3.18661813e-29 6.81876391e-10] [-6.81876391e-10 1.73077661e-31 -6.57951511e-43] [ 6.81876391e-10 1.73077661e-31 6.57951495e-43] [ 3.72021517e-42 -6.81876391e-10 3.20392589e-29] [-3.72021517e-42 6.81876391e-10 -3.16931036e-29] [ 1.73077661e-31 3.18661813e-29 -6.81876391e-10] [ 1.73077661e-31 -3.18661813e-29 6.81876391e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.32694152e-32 -1.79568073e-30 -5.04088687e-30] [-1.08173538e-31 -6.38223874e-31 -4.40266299e-30] [ 1.94712368e-31 -8.87023011e-31 3.00722435e-30] [ 3.67790029e-31 -8.65388303e-32 1.83895014e-30] [ 7.57214765e-31 -7.13945350e-31 4.82453979e-30] [ 1.63342042e-30 1.76322867e-30 4.52165389e-30] [ 7.13945350e-31 8.87023011e-31 -3.87261266e-30] [ 1.08173538e-31 -6.05771812e-31 -3.05049377e-30] [-2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 -2.30942835e-09 2.30942835e-09] [ 2.30942835e-09 2.30942835e-09 2.30942835e-09] [-2.30942835e-09 2.30942835e-09 -2.30942835e-09] [ 2.30942835e-09 -2.30942835e-09 -2.30942835e-09] [ 1.72746626e-42 -2.68848682e-10 -2.68848682e-10] [-1.20612979e-42 2.68848682e-10 -2.68848682e-10] [ 1.20612979e-42 -2.68848682e-10 2.68848682e-10] [-1.72746626e-42 2.68848682e-10 2.68848682e-10] [-2.68848682e-10 1.25208565e-29 -2.68848682e-10] [-2.68848682e-10 -1.25641259e-29 2.68848682e-10] [ 2.68848682e-10 1.26073953e-29 -2.68848682e-10] [ 2.68848682e-10 -1.25641259e-29 2.68848682e-10] [-2.68848682e-10 -2.68848682e-10 1.25208565e-29] [ 2.68848682e-10 -2.68848682e-10 1.25641259e-29] [-2.68848682e-10 2.68848682e-10 -1.25208565e-29] [ 2.68848682e-10 2.68848682e-10 -1.25641259e-29] [-8.65388303e-32 -2.68848682e-10 -2.68848682e-10] [-1.20612979e-42 2.68848682e-10 -2.68848682e-10] [ 8.65388303e-32 -2.68848682e-10 2.68848682e-10] [-1.72746626e-42 2.68848682e-10 2.68848682e-10] [-2.68848682e-10 1.25641259e-29 -2.68848682e-10] [-2.68848682e-10 -1.25641259e-29 2.68848682e-10] [ 2.68848682e-10 1.26506647e-29 -2.68848682e-10] [ 2.68848682e-10 -1.25641259e-29 2.68848682e-10] [-2.68848682e-10 -2.68848682e-10 1.25641259e-29] [ 2.68848682e-10 -2.68848682e-10 1.25641259e-29] [-2.68848682e-10 2.68848682e-10 -1.24775871e-29] [ 2.68848682e-10 2.68848682e-10 -1.25641259e-29] [-4.32694152e-32 -2.68848682e-10 -2.68848682e-10] [-1.20612979e-42 2.68848682e-10 -2.68848682e-10] [ 4.32694152e-32 -2.68848682e-10 2.68848682e-10] [-1.72746626e-42 2.68848682e-10 2.68848682e-10] [-2.68848682e-10 1.25641259e-29 -2.68848682e-10] [-2.68848682e-10 -1.25641259e-29 2.68848682e-10] [ 2.68848682e-10 1.25641259e-29 -2.68848682e-10] [ 2.68848682e-10 -1.25641259e-29 2.68848682e-10] [-2.68848682e-10 -2.68848682e-10 1.24775871e-29] [ 2.68848682e-10 -2.68848682e-10 1.25641259e-29] [-2.68848682e-10 2.68848682e-10 -1.25641259e-29] [ 2.68848682e-10 2.68848682e-10 -1.25641259e-29] [-8.65388303e-32 -2.68848682e-10 -2.68848682e-10] [-1.20612979e-42 2.68848682e-10 -2.68848682e-10] [ 8.65388303e-32 -2.68848682e-10 2.68848682e-10] [-1.72746626e-42 2.68848682e-10 2.68848682e-10] [-2.68848682e-10 1.25641259e-29 -2.68848682e-10] [-2.68848682e-10 -1.25641259e-29 2.68848682e-10] [ 2.68848682e-10 1.26506647e-29 -2.68848682e-10] [ 2.68848682e-10 -1.25641259e-29 2.68848682e-10] [-2.68848682e-10 -2.68848682e-10 1.25208565e-29] [ 2.68848682e-10 -2.68848682e-10 1.25641259e-29] [-2.68848682e-10 2.68848682e-10 -1.25208565e-29] [ 2.68848682e-10 2.68848682e-10 -1.25641259e-29]] stress = [-3.07192026e-11 -3.07192026e-11 -3.07192026e-11 -1.00072007e-32 7.40910176e-35 -3.00854458e-54] energy per atom = -4.130701772063914 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0