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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 17:00:08 -570.318786 1.4704 BFGS: 1 17:00:08 -570.665647 1.4653 BFGS: 2 17:00:09 -571.071292 1.4542 BFGS: 3 17:00:09 -571.267677 1.4393 BFGS: 4 17:00:10 -571.423844 1.4196 BFGS: 5 17:00:11 -571.579316 1.3971 BFGS: 6 17:00:12 -571.739579 1.3730 BFGS: 7 17:00:13 -571.904327 1.3479 BFGS: 8 17:00:14 -572.072448 1.3223 BFGS: 9 17:00:14 -572.242875 1.2964 BFGS: 10 17:00:15 -572.414701 1.2702 BFGS: 11 17:00:16 -572.587158 1.2439 BFGS: 12 17:00:16 -572.759595 1.2176 BFGS: 13 17:00:17 -572.931452 1.1912 BFGS: 14 17:00:18 -573.102242 1.1649 BFGS: 15 17:00:19 -573.271541 1.1386 BFGS: 16 17:00:20 -573.438981 1.1124 BFGS: 17 17:00:20 -573.604241 1.0863 BFGS: 18 17:00:21 -573.767044 1.0602 BFGS: 19 17:00:21 -573.927153 1.0343 BFGS: 20 17:00:22 -574.084362 1.0085 BFGS: 21 17:00:22 -574.238500 0.9827 BFGS: 22 17:00:23 -574.389421 0.9571 BFGS: 23 17:00:23 -574.537002 0.9316 BFGS: 24 17:00:24 -574.681142 0.9062 BFGS: 25 17:00:24 -574.821759 0.8810 BFGS: 26 17:00:25 -574.958783 0.8558 BFGS: 27 17:00:25 -575.092163 0.8308 BFGS: 28 17:00:26 -575.221854 0.8059 BFGS: 29 17:00:26 -575.347825 0.7812 BFGS: 30 17:00:27 -575.470051 0.7565 BFGS: 31 17:00:27 -575.588514 0.7320 BFGS: 32 17:00:28 -575.703204 0.7077 BFGS: 33 17:00:28 -575.814114 0.6834 BFGS: 34 17:00:29 -575.921243 0.6593 BFGS: 35 17:00:29 -576.024592 0.6352 BFGS: 36 17:00:30 -576.124167 0.6114 BFGS: 37 17:00:30 -576.219974 0.5876 BFGS: 38 17:00:31 -576.312023 0.5640 BFGS: 39 17:00:31 -576.400326 0.5404 BFGS: 40 17:00:31 -576.484894 0.5171 BFGS: 41 17:00:32 -576.565744 0.4938 BFGS: 42 17:00:33 -576.642888 0.4706 BFGS: 43 17:00:33 -576.716344 0.4476 BFGS: 44 17:00:34 -576.786129 0.4247 BFGS: 45 17:00:34 -576.852259 0.4019 BFGS: 46 17:00:35 -576.914752 0.3793 BFGS: 47 17:00:35 -576.973627 0.3568 BFGS: 48 17:00:36 -577.028902 0.3343 BFGS: 49 17:00:36 -577.080596 0.3121 BFGS: 50 17:00:36 -577.128727 0.2899 BFGS: 51 17:00:37 -577.173316 0.2678 BFGS: 52 17:00:37 -577.214381 0.2459 BFGS: 53 17:00:38 -577.251942 0.2241 BFGS: 54 17:00:38 -577.286019 0.2024 BFGS: 55 17:00:39 -577.316631 0.1808 BFGS: 56 17:00:39 -577.343798 0.1593 BFGS: 57 17:00:39 -577.367540 0.1380 BFGS: 58 17:00:40 -577.387876 0.1168 BFGS: 59 17:00:40 -577.404827 0.0957 BFGS: 60 17:00:40 -577.418414 0.0747 BFGS: 61 17:00:41 -577.428655 0.0538 BFGS: 62 17:00:41 -577.435572 0.0331 BFGS: 63 17:00:41 -577.439187 0.0124 BFGS: 64 17:00:42 -577.439781 0.0007 BFGS: 65 17:00:42 -577.439782 0.0006 BFGS: 66 17:00:42 -577.439782 0.0002 BFGS: 67 17:00:42 -577.439782 0.0001 BFGS: 68 17:00:42 -577.439782 0.0001 BFGS: 69 17:00:43 -577.439782 0.0000 BFGS: 70 17:00:43 -577.439782 0.0000 BFGS: 71 17:00:43 -577.439782 0.0000 BFGS: 72 17:00:43 -577.439782 0.0000 BFGS: 73 17:00:44 -577.439782 0.0000 BFGS: 74 17:00:44 -577.439782 0.0000 BFGS: 75 17:00:45 -577.439782 0.0000 BFGS: 76 17:00:45 -577.439782 0.0000 Minimization converged after 76 steps. Maximum force component: 3.734804884123505e-09 eV/Angstrom Maximum stress component: 2.9649230991144894e-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 = [[7.18254428e-01 8.48288404e-36 1.00550140e-35] [2.81745572e-01 0.00000000e+00 5.71560213e-36] [1.00000000e+00 7.18254428e-01 0.00000000e+00] [1.00000000e+00 2.81745572e-01 8.28599428e-35] [1.00000000e+00 6.26052901e-34 7.18254428e-01] [1.00000000e+00 2.94613130e-34 2.81745572e-01] [7.18254428e-01 5.00000000e-01 5.00000000e-01] [2.81745572e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.18254428e-01 5.00000000e-01] [1.00000000e+00 7.81745572e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.18254428e-01] [1.00000000e+00 5.00000000e-01 7.81745572e-01] [2.18254428e-01 5.70812939e-34 5.00000000e-01] [7.81745572e-01 4.05093054e-34 5.00000000e-01] [5.00000000e-01 7.18254428e-01 5.00000000e-01] [5.00000000e-01 2.81745572e-01 5.00000000e-01] [5.00000000e-01 8.28599428e-35 2.18254428e-01] [5.00000000e-01 7.73359466e-34 7.81745572e-01] [2.18254428e-01 5.00000000e-01 5.52399619e-35] [7.81745572e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.18254428e-01 0.00000000e+00] [5.00000000e-01 7.81745572e-01 4.41919695e-34] [5.00000000e-01 5.00000000e-01 7.18254428e-01] [5.00000000e-01 5.00000000e-01 2.81745572e-01] [1.00000000e+00 0.00000000e+00 4.35766463e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.52399619e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.52399619e-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] [3.83458028e-01 3.83458028e-01 3.83458028e-01] [6.16541972e-01 6.16541972e-01 3.83458028e-01] [6.16541972e-01 3.83458028e-01 6.16541972e-01] [3.83458028e-01 6.16541972e-01 6.16541972e-01] [3.83458028e-01 3.83458028e-01 6.16541972e-01] [6.16541972e-01 6.16541972e-01 6.16541972e-01] [3.83458028e-01 6.16541972e-01 3.83458028e-01] [6.16541972e-01 3.83458028e-01 3.83458028e-01] [3.83458028e-01 8.83458028e-01 8.83458028e-01] [6.16541972e-01 1.16541972e-01 8.83458028e-01] [6.16541972e-01 8.83458028e-01 1.16541972e-01] [3.83458028e-01 1.16541972e-01 1.16541972e-01] [3.83458028e-01 8.83458028e-01 1.16541972e-01] [6.16541972e-01 1.16541972e-01 1.16541972e-01] [3.83458028e-01 1.16541972e-01 8.83458028e-01] [6.16541972e-01 8.83458028e-01 8.83458028e-01] [8.83458028e-01 3.83458028e-01 8.83458028e-01] [1.16541972e-01 6.16541972e-01 8.83458028e-01] [1.16541972e-01 3.83458028e-01 1.16541972e-01] [8.83458028e-01 6.16541972e-01 1.16541972e-01] [8.83458028e-01 3.83458028e-01 1.16541972e-01] [1.16541972e-01 6.16541972e-01 1.16541972e-01] [8.83458028e-01 6.16541972e-01 8.83458028e-01] [1.16541972e-01 3.83458028e-01 8.83458028e-01] [8.83458028e-01 8.83458028e-01 3.83458028e-01] [1.16541972e-01 1.16541972e-01 3.83458028e-01] [1.16541972e-01 8.83458028e-01 6.16541972e-01] [8.83458028e-01 1.16541972e-01 6.16541972e-01] [8.83458028e-01 8.83458028e-01 6.16541972e-01] [1.16541972e-01 1.16541972e-01 6.16541972e-01] [8.83458028e-01 1.16541972e-01 3.83458028e-01] [1.16541972e-01 8.83458028e-01 3.83458028e-01] [1.00000000e+00 1.68340988e-01 1.68340988e-01] [1.00000000e+00 8.31659012e-01 1.68340988e-01] [1.00000000e+00 1.68340988e-01 8.31659012e-01] [1.00000000e+00 8.31659012e-01 8.31659012e-01] [1.68340988e-01 1.10479924e-34 1.68340988e-01] [1.68340988e-01 4.41919695e-34 8.31659012e-01] [8.31659012e-01 1.65719886e-34 1.68340988e-01] [8.31659012e-01 4.78746336e-34 8.31659012e-01] [1.68340988e-01 1.68340988e-01 2.76199809e-35] [8.31659012e-01 1.68340988e-01 5.52399619e-35] [1.68340988e-01 8.31659012e-01 0.00000000e+00] [8.31659012e-01 8.31659012e-01 0.00000000e+00] [1.00000000e+00 6.68340988e-01 6.68340988e-01] [1.00000000e+00 3.31659012e-01 6.68340988e-01] [1.00000000e+00 6.68340988e-01 3.31659012e-01] [1.00000000e+00 3.31659012e-01 3.31659012e-01] [1.68340988e-01 5.00000000e-01 6.68340988e-01] [1.68340988e-01 5.00000000e-01 3.31659012e-01] [8.31659012e-01 5.00000000e-01 6.68340988e-01] [8.31659012e-01 5.00000000e-01 3.31659012e-01] [1.68340988e-01 6.68340988e-01 5.00000000e-01] [8.31659012e-01 6.68340988e-01 5.00000000e-01] [1.68340988e-01 3.31659012e-01 5.00000000e-01] [8.31659012e-01 3.31659012e-01 5.00000000e-01] [5.00000000e-01 1.68340988e-01 6.68340988e-01] [5.00000000e-01 8.31659012e-01 6.68340988e-01] [5.00000000e-01 1.68340988e-01 3.31659012e-01] [5.00000000e-01 8.31659012e-01 3.31659012e-01] [6.68340988e-01 7.36532825e-34 6.68340988e-01] [6.68340988e-01 6.26052901e-34 3.31659012e-01] [3.31659012e-01 8.47012749e-34 6.68340988e-01] [3.31659012e-01 5.33986298e-34 3.31659012e-01] [6.68340988e-01 1.68340988e-01 5.00000000e-01] [3.31659012e-01 1.68340988e-01 5.00000000e-01] [6.68340988e-01 8.31659012e-01 5.00000000e-01] [3.31659012e-01 8.31659012e-01 5.00000000e-01] [5.00000000e-01 6.68340988e-01 1.68340988e-01] [5.00000000e-01 3.31659012e-01 1.68340988e-01] [5.00000000e-01 6.68340988e-01 8.31659012e-01] [5.00000000e-01 3.31659012e-01 8.31659012e-01] [6.68340988e-01 5.00000000e-01 1.68340988e-01] [6.68340988e-01 5.00000000e-01 8.31659012e-01] [3.31659012e-01 5.00000000e-01 1.68340988e-01] [3.31659012e-01 5.00000000e-01 8.31659012e-01] [6.68340988e-01 6.68340988e-01 7.36532825e-35] [3.31659012e-01 6.68340988e-01 0.00000000e+00] [6.68340988e-01 3.31659012e-01 1.10479924e-34] [3.31659012e-01 3.31659012e-01 5.52399619e-35]] cellpar = Cell([[10.459438489750461, -4.8181240171297493e-32, 2.6214022721355914e-32], [1.1270574414078158e-32, 10.459438489750461, -2.8766082467207826e-18], [3.8078388915457494e-32, -2.876608246720763e-18, 10.459438489750461]]) forces = [[-3.73480488e-09 6.44612665e-32 3.69309339e-32] [ 3.73480488e-09 4.29741777e-32 4.83459499e-32] [-4.29741777e-32 -3.73480488e-09 1.02726048e-27] [ 4.29741777e-32 3.73480488e-09 -1.02711007e-27] [ 4.29741777e-32 1.02711679e-27 -3.73480488e-09] [ 4.29741777e-32 -1.02712686e-27 3.73480488e-09] [-3.73480488e-09 1.61153166e-32 -4.29741777e-32] [ 3.73480488e-09 2.14870888e-32 2.14870889e-32] [ 4.29741777e-32 -3.73480488e-09 1.02718662e-27] [ 4.29741777e-32 3.73480488e-09 -1.02714365e-27] [ 2.14870888e-32 1.02716513e-27 -3.73480488e-09] [ 2.14870889e-32 -1.02714365e-27 3.73480488e-09] [-3.73480488e-09 3.22306333e-32 4.29741777e-32] [ 3.73480488e-09 3.22306332e-32 4.29741777e-32] [-4.29741777e-32 -3.73480488e-09 1.02720811e-27] [ 3.22306333e-32 3.73480488e-09 -1.02712216e-27] [ 3.22306332e-32 1.02715170e-27 -3.73480488e-09] [ 1.07435444e-32 -1.02713022e-27 3.73480488e-09] [-3.73480488e-09 4.29741777e-32 2.68588610e-32] [ 3.73480488e-09 4.29741777e-32 2.68588611e-32] [ 2.41729749e-32 -3.73480488e-09 1.02722758e-27] [ 5.37177221e-32 3.73480488e-09 -1.02712283e-27] [ 7.52048109e-32 1.02713290e-27 -3.73480488e-09] [-3.76024055e-32 -1.02712216e-27 3.73480488e-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] [ 3.25663690e-31 1.82640255e-31 1.53632685e-30] [-2.61873895e-31 -1.47723736e-31 1.63839052e-30] [ 4.60629467e-31 5.90894943e-31 -2.03590167e-30] [ 2.29307526e-31 1.42351964e-31 -1.32682774e-30] [-8.19195262e-32 6.23125576e-31 -1.54169862e-30] [-7.85621686e-32 -7.10416875e-31 -1.66524939e-30] [-1.92712328e-31 -1.10927096e-30 1.56318571e-30] [-1.43359171e-31 3.97511144e-31 1.29996887e-30] [ 4.42627805e-10 4.42627805e-10 4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 -4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 -4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 -4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 4.42627805e-10 -4.42627805e-10] [-4.42627805e-10 -4.42627805e-10 -4.42627805e-10] [ 4.42627805e-10 -4.42627805e-10 4.42627805e-10] [-4.42627805e-10 4.42627805e-10 4.42627805e-10] [-5.37177221e-33 1.05770068e-09 1.05770068e-09] [ 2.71091451e-42 -1.05770068e-09 1.05770068e-09] [-3.22306333e-32 1.05770068e-09 -1.05770068e-09] [-5.37177222e-33 -1.05770068e-09 -1.05770068e-09] [ 1.05770068e-09 -2.90899620e-28 1.05770068e-09] [ 1.05770068e-09 2.90894920e-28 -1.05770068e-09] [-1.05770068e-09 -2.90910364e-28 1.05770068e-09] [-1.05770068e-09 2.90879476e-28 -1.05770068e-09] [ 1.05770068e-09 1.05770068e-09 -2.90905663e-28] [-1.05770068e-09 1.05770068e-09 -2.90896263e-28] [ 1.05770068e-09 -1.05770068e-09 2.90890219e-28] [-1.05770068e-09 -1.05770068e-09 2.90899620e-28] [ 4.99036656e-42 1.05770068e-09 1.05770068e-09] [ 2.71091451e-42 -1.05770068e-09 1.05770068e-09] [-2.68588611e-32 1.05770068e-09 -1.05770068e-09] [ 2.14870888e-32 -1.05770068e-09 -1.05770068e-09] [ 1.05770068e-09 -2.90894248e-28 1.05770068e-09] [ 1.05770068e-09 2.90894248e-28 -1.05770068e-09] [-1.05770068e-09 -2.90898277e-28 1.05770068e-09] [-1.05770068e-09 2.90904992e-28 -1.05770068e-09] [ 1.05770068e-09 1.05770068e-09 -2.90895591e-28] [-1.05770068e-09 1.05770068e-09 -2.90892612e-28] [ 1.05770068e-09 -1.05770068e-09 2.90887534e-28] [-1.05770068e-09 -1.05770068e-09 2.90884848e-28] [-5.37177221e-33 1.05770068e-09 1.05770068e-09] [ 2.71091451e-42 -1.05770068e-09 1.05770068e-09] [-2.14870888e-32 1.05770068e-09 -1.05770068e-09] [-5.37177222e-33 -1.05770068e-09 -1.05770068e-09] [ 1.05770068e-09 -2.90886191e-28 1.05770068e-09] [ 1.05770068e-09 2.90894248e-28 -1.05770068e-09] [-1.05770068e-09 -2.90899620e-28 1.05770068e-09] [-1.05770068e-09 2.90899620e-28 -1.05770068e-09] [ 1.05770068e-09 1.05770068e-09 -2.90899620e-28] [-1.05770068e-09 1.05770068e-09 -2.90892905e-28] [ 1.05770068e-09 -1.05770068e-09 2.90882162e-28] [-1.05770068e-09 -1.05770068e-09 2.90888877e-28] [-5.37177221e-33 1.05770068e-09 1.05770068e-09] [ 2.71091451e-42 -1.05770068e-09 1.05770068e-09] [-1.07435444e-32 1.05770068e-09 -1.05770068e-09] [ 1.07435444e-32 -1.05770068e-09 -1.05770068e-09] [ 1.05770068e-09 -2.90888877e-28 1.05770068e-09] [ 1.05770068e-09 2.90891562e-28 -1.05770068e-09] [-1.05770068e-09 -2.90913050e-28 1.05770068e-09] [-1.05770068e-09 2.90896934e-28 -1.05770068e-09] [ 1.05770068e-09 1.05770068e-09 -2.90890219e-28] [-1.05770068e-09 1.05770068e-09 -2.90892905e-28] [ 1.05770068e-09 -1.05770068e-09 2.90903649e-28] [-1.05770068e-09 -1.05770068e-09 2.90900963e-28]] stress = [ 2.96492310e-11 2.96492310e-11 2.96492310e-11 -2.21253277e-27 -1.50225084e-34 -3.40757442e-51] energy per atom = -4.9779291538291375 =============================================== ==== 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 17:01:20 -556.806574 1.9853 BFGS: 1 17:01:21 -557.767734 1.9735 BFGS: 2 17:01:21 -559.284050 1.9453 BFGS: 3 17:01:22 -560.569794 1.9077 BFGS: 4 17:01:23 -561.607267 1.8620 BFGS: 5 17:01:24 -562.400191 1.8105 BFGS: 6 17:01:24 -562.974865 1.7560 BFGS: 7 17:01:24 -563.375758 1.7020 BFGS: 8 17:01:25 -563.656715 1.6518 BFGS: 9 17:01:25 -563.869118 1.6073 BFGS: 10 17:01:26 -564.051026 1.5690 BFGS: 11 17:01:26 -564.223874 1.5361 BFGS: 12 17:01:27 -564.397176 1.5075 BFGS: 13 17:01:27 -564.574349 1.4821 BFGS: 14 17:01:28 -564.756224 1.4593 BFGS: 15 17:01:28 -564.942658 1.4383 BFGS: 16 17:01:28 -565.133187 1.4189 BFGS: 17 17:01:29 -565.327276 1.4007 BFGS: 18 17:01:29 -565.524409 1.3835 BFGS: 19 17:01:30 -565.724117 1.3670 BFGS: 20 17:01:30 -565.925986 1.3513 BFGS: 21 17:01:31 -566.129644 1.3361 BFGS: 22 17:01:31 -566.334763 1.3214 BFGS: 23 17:01:31 -566.541048 1.3072 BFGS: 24 17:01:32 -566.748233 1.2933 BFGS: 25 17:01:32 -566.956073 1.2797 BFGS: 26 17:01:33 -567.164345 1.2663 BFGS: 27 17:01:33 -567.372844 1.2532 BFGS: 28 17:01:34 -567.581378 1.2402 BFGS: 29 17:01:34 -567.789767 1.2274 BFGS: 30 17:01:35 -567.997846 1.2147 BFGS: 31 17:01:35 -568.205459 1.2022 BFGS: 32 17:01:36 -568.412458 1.1897 BFGS: 33 17:01:36 -568.618707 1.1773 BFGS: 34 17:01:37 -568.824077 1.1649 BFGS: 35 17:01:37 -569.028448 1.1525 BFGS: 36 17:01:38 -569.231706 1.1402 BFGS: 37 17:01:38 -569.433745 1.1279 BFGS: 38 17:01:38 -569.634466 1.1155 BFGS: 39 17:01:39 -569.833774 1.1031 BFGS: 40 17:01:40 -570.031582 1.0907 BFGS: 41 17:01:40 -570.227807 1.0783 BFGS: 42 17:01:40 -570.422371 1.0658 BFGS: 43 17:01:41 -570.615202 1.0532 BFGS: 44 17:01:42 -570.806231 1.0406 BFGS: 45 17:01:42 -570.995392 1.0279 BFGS: 46 17:01:43 -571.182624 1.0151 BFGS: 47 17:01:43 -571.367870 1.0023 BFGS: 48 17:01:44 -571.551073 0.9893 BFGS: 49 17:01:44 -571.732181 0.9763 BFGS: 50 17:01:45 -571.911145 0.9632 BFGS: 51 17:01:45 -572.087917 0.9500 BFGS: 52 17:01:46 -572.262452 0.9366 BFGS: 53 17:01:46 -572.434705 0.9232 BFGS: 54 17:01:47 -572.604635 0.9096 BFGS: 55 17:01:48 -572.772202 0.8960 BFGS: 56 17:01:48 -572.937367 0.8822 BFGS: 57 17:01:48 -573.100092 0.8683 BFGS: 58 17:01:49 -573.260340 0.8543 BFGS: 59 17:01:49 -573.418075 0.8402 BFGS: 60 17:01:50 -573.573264 0.8260 BFGS: 61 17:01:50 -573.725873 0.8116 BFGS: 62 17:01:51 -573.875867 0.7971 BFGS: 63 17:01:51 -574.023216 0.7825 BFGS: 64 17:01:51 -574.167886 0.7677 BFGS: 65 17:01:52 -574.309847 0.7529 BFGS: 66 17:01:52 -574.449068 0.7379 BFGS: 67 17:01:53 -574.585519 0.7227 BFGS: 68 17:01:53 -574.719169 0.7074 BFGS: 69 17:01:54 -574.849988 0.6920 BFGS: 70 17:01:54 -574.977947 0.6765 BFGS: 71 17:01:55 -575.103018 0.6608 BFGS: 72 17:01:55 -575.225169 0.6450 BFGS: 73 17:01:56 -575.344374 0.6290 BFGS: 74 17:01:56 -575.460605 0.6129 BFGS: 75 17:01:57 -575.573835 0.5967 BFGS: 76 17:01:57 -575.684037 0.5803 BFGS: 77 17:01:57 -575.791180 0.5638 BFGS: 78 17:01:58 -575.895237 0.5471 BFGS: 79 17:01:59 -575.996179 0.5303 BFGS: 80 17:01:59 -576.093976 0.5134 BFGS: 81 17:01:59 -576.188601 0.4963 BFGS: 82 17:02:00 -576.280025 0.4790 BFGS: 83 17:02:00 -576.368218 0.4616 BFGS: 84 17:02:00 -576.453152 0.4441 BFGS: 85 17:02:01 -576.534799 0.4264 BFGS: 86 17:02:01 -576.613130 0.4086 BFGS: 87 17:02:01 -576.688116 0.3906 BFGS: 88 17:02:02 -576.759727 0.3724 BFGS: 89 17:02:02 -576.827935 0.3542 BFGS: 90 17:02:03 -576.892711 0.3357 BFGS: 91 17:02:03 -576.954026 0.3171 BFGS: 92 17:02:04 -577.011850 0.2984 BFGS: 93 17:02:04 -577.066154 0.2795 BFGS: 94 17:02:05 -577.116907 0.2605 BFGS: 95 17:02:05 -577.164081 0.2413 BFGS: 96 17:02:05 -577.207646 0.2219 BFGS: 97 17:02:06 -577.247570 0.2024 BFGS: 98 17:02:06 -577.283824 0.1827 BFGS: 99 17:02:07 -577.316378 0.1629 BFGS: 100 17:02:07 -577.345200 0.1429 BFGS: 101 17:02:08 -577.370259 0.1228 BFGS: 102 17:02:08 -577.391523 0.1025 BFGS: 103 17:02:09 -577.408961 0.0820 BFGS: 104 17:02:09 -577.422540 0.0614 BFGS: 105 17:02:10 -577.432225 0.0406 BFGS: 106 17:02:10 -577.437983 0.0197 BFGS: 107 17:02:11 -577.439779 0.0010 BFGS: 108 17:02:11 -577.439780 0.0010 BFGS: 109 17:02:12 -577.439782 0.0006 BFGS: 110 17:02:13 -577.439782 0.0004 BFGS: 111 17:02:13 -577.439782 0.0003 BFGS: 112 17:02:14 -577.439782 0.0001 BFGS: 113 17:02:15 -577.439782 0.0001 BFGS: 114 17:02:15 -577.439782 0.0000 BFGS: 115 17:02:16 -577.439782 0.0000 BFGS: 116 17:02:17 -577.439782 0.0000 BFGS: 117 17:02:17 -577.439782 0.0000 BFGS: 118 17:02:18 -577.439782 0.0000 BFGS: 119 17:02:18 -577.439782 0.0000 BFGS: 120 17:02:19 -577.439782 0.0000 BFGS: 121 17:02:20 -577.439782 0.0000 Minimization converged after 121 steps. Maximum force component: 8.198268084311497e-10 eV/Angstrom Maximum stress component: 2.4919376639618502e-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 = [[7.18254428e-01 0.00000000e+00 0.00000000e+00] [2.81745572e-01 6.28685969e-35 5.86190837e-36] [1.00000000e+00 7.18254428e-01 0.00000000e+00] [1.00000000e+00 2.81745572e-01 8.28599428e-35] [1.00000000e+00 0.00000000e+00 7.18254428e-01] [1.00000000e+00 0.00000000e+00 2.81745572e-01] [7.18254428e-01 5.00000000e-01 5.00000000e-01] [2.81745572e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.18254428e-01 5.00000000e-01] [1.00000000e+00 7.81745572e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.18254428e-01] [1.00000000e+00 5.00000000e-01 7.81745572e-01] [2.18254428e-01 0.00000000e+00 5.00000000e-01] [7.81745572e-01 1.84133206e-35 5.00000000e-01] [5.00000000e-01 7.18254428e-01 5.00000000e-01] [5.00000000e-01 2.81745572e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.18254428e-01] [5.00000000e-01 0.00000000e+00 7.81745572e-01] [2.18254428e-01 5.00000000e-01 5.52399619e-35] [7.81745572e-01 5.00000000e-01 1.10479924e-34] [5.00000000e-01 2.18254428e-01 0.00000000e+00] [5.00000000e-01 7.81745572e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.18254428e-01] [5.00000000e-01 5.00000000e-01 2.81745572e-01] [1.00000000e+00 4.64817561e-64 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 9.20666031e-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] [3.83458028e-01 3.83458028e-01 3.83458028e-01] [6.16541972e-01 6.16541972e-01 3.83458028e-01] [6.16541972e-01 3.83458028e-01 6.16541972e-01] [3.83458028e-01 6.16541972e-01 6.16541972e-01] [3.83458028e-01 3.83458028e-01 6.16541972e-01] [6.16541972e-01 6.16541972e-01 6.16541972e-01] [3.83458028e-01 6.16541972e-01 3.83458028e-01] [6.16541972e-01 3.83458028e-01 3.83458028e-01] [3.83458028e-01 8.83458028e-01 8.83458028e-01] [6.16541972e-01 1.16541972e-01 8.83458028e-01] [6.16541972e-01 8.83458028e-01 1.16541972e-01] [3.83458028e-01 1.16541972e-01 1.16541972e-01] [3.83458028e-01 8.83458028e-01 1.16541972e-01] [6.16541972e-01 1.16541972e-01 1.16541972e-01] [3.83458028e-01 1.16541972e-01 8.83458028e-01] [6.16541972e-01 8.83458028e-01 8.83458028e-01] [8.83458028e-01 3.83458028e-01 8.83458028e-01] [1.16541972e-01 6.16541972e-01 8.83458028e-01] [1.16541972e-01 3.83458028e-01 1.16541972e-01] [8.83458028e-01 6.16541972e-01 1.16541972e-01] [8.83458028e-01 3.83458028e-01 1.16541972e-01] [1.16541972e-01 6.16541972e-01 1.16541972e-01] [8.83458028e-01 6.16541972e-01 8.83458028e-01] [1.16541972e-01 3.83458028e-01 8.83458028e-01] [8.83458028e-01 8.83458028e-01 3.83458028e-01] [1.16541972e-01 1.16541972e-01 3.83458028e-01] [1.16541972e-01 8.83458028e-01 6.16541972e-01] [8.83458028e-01 1.16541972e-01 6.16541972e-01] [8.83458028e-01 8.83458028e-01 6.16541972e-01] [1.16541972e-01 1.16541972e-01 6.16541972e-01] [8.83458028e-01 1.16541972e-01 3.83458028e-01] [1.16541972e-01 8.83458028e-01 3.83458028e-01] [1.00000000e+00 1.68340988e-01 1.68340988e-01] [1.00000000e+00 8.31659012e-01 1.68340988e-01] [1.00000000e+00 1.68340988e-01 8.31659012e-01] [1.00000000e+00 8.31659012e-01 8.31659012e-01] [1.68340988e-01 0.00000000e+00 1.68340988e-01] [1.68340988e-01 0.00000000e+00 8.31659012e-01] [8.31659012e-01 4.78746336e-34 1.68340988e-01] [8.31659012e-01 0.00000000e+00 8.31659012e-01] [1.68340988e-01 1.68340988e-01 0.00000000e+00] [8.31659012e-01 1.68340988e-01 0.00000000e+00] [1.68340988e-01 8.31659012e-01 0.00000000e+00] [8.31659012e-01 8.31659012e-01 0.00000000e+00] [1.00000000e+00 6.68340988e-01 6.68340988e-01] [1.00000000e+00 3.31659012e-01 6.68340988e-01] [1.00000000e+00 6.68340988e-01 3.31659012e-01] [1.00000000e+00 3.31659012e-01 3.31659012e-01] [1.68340988e-01 5.00000000e-01 6.68340988e-01] [1.68340988e-01 5.00000000e-01 3.31659012e-01] [8.31659012e-01 5.00000000e-01 6.68340988e-01] [8.31659012e-01 5.00000000e-01 3.31659012e-01] [1.68340988e-01 6.68340988e-01 5.00000000e-01] [8.31659012e-01 6.68340988e-01 5.00000000e-01] [1.68340988e-01 3.31659012e-01 5.00000000e-01] [8.31659012e-01 3.31659012e-01 5.00000000e-01] [5.00000000e-01 1.68340988e-01 6.68340988e-01] [5.00000000e-01 8.31659012e-01 6.68340988e-01] [5.00000000e-01 1.68340988e-01 3.31659012e-01] [5.00000000e-01 8.31659012e-01 3.31659012e-01] [6.68340988e-01 0.00000000e+00 6.68340988e-01] [6.68340988e-01 0.00000000e+00 3.31659012e-01] [3.31659012e-01 0.00000000e+00 6.68340988e-01] [3.31659012e-01 2.76199809e-34 3.31659012e-01] [6.68340988e-01 1.68340988e-01 5.00000000e-01] [3.31659012e-01 1.68340988e-01 5.00000000e-01] [6.68340988e-01 8.31659012e-01 5.00000000e-01] [3.31659012e-01 8.31659012e-01 5.00000000e-01] [5.00000000e-01 6.68340988e-01 1.68340988e-01] [5.00000000e-01 3.31659012e-01 1.68340988e-01] [5.00000000e-01 6.68340988e-01 8.31659012e-01] [5.00000000e-01 3.31659012e-01 8.31659012e-01] [6.68340988e-01 5.00000000e-01 1.68340988e-01] [6.68340988e-01 5.00000000e-01 8.31659012e-01] [3.31659012e-01 5.00000000e-01 1.68340988e-01] [3.31659012e-01 5.00000000e-01 8.31659012e-01] [6.68340988e-01 6.68340988e-01 2.57786489e-34] [3.31659012e-01 6.68340988e-01 0.00000000e+00] [6.68340988e-01 3.31659012e-01 5.33986298e-34] [3.31659012e-01 3.31659012e-01 0.00000000e+00]] cellpar = Cell([[10.459438489731152, -1.090621536422091e-31, 2.413230966886369e-32], [-1.218948125929759e-31, 10.459438489731152, 2.772519242180289e-18], [-1.0567689350028802e-32, 2.7725192421803315e-18, 10.459438489731152]]) forces = [[ 3.02164647e-10 -4.29741777e-32 2.14870888e-32] [-3.02164647e-10 2.14870888e-32 4.29741777e-32] [-2.14870888e-32 3.02164647e-10 8.00313583e-29] [ 4.29741777e-32 -3.02164647e-10 -8.01173066e-29] [-6.44612665e-32 8.00528454e-29 3.02164647e-10] [ 2.14870888e-32 -8.00528454e-29 -3.02164647e-10] [ 3.02164647e-10 -6.44612665e-32 6.97162726e-43] [-3.02164647e-10 2.14870888e-32 2.14870888e-32] [-1.07435444e-32 3.02164647e-10 8.00313583e-29] [ 1.07435444e-32 -3.02164647e-10 -8.00743324e-29] [-4.29741777e-32 8.01065631e-29 3.02164647e-10] [ 1.07435444e-32 -8.00743324e-29 -3.02164647e-10] [ 3.02164647e-10 -2.14870888e-32 4.29741777e-32] [-3.02164647e-10 2.14870888e-32 2.14870888e-32] [-3.52144171e-42 3.02164647e-10 8.00313583e-29] [ 4.29741777e-32 -3.02164647e-10 -8.00743324e-29] [-3.22306333e-32 8.00743324e-29 3.02164647e-10] [ 1.07435444e-32 -8.00528454e-29 -3.02164647e-10] [ 3.02164647e-10 -8.59483554e-32 6.97162720e-43] [-3.02164647e-10 2.14870888e-32 4.29741777e-32] [ 2.14870888e-32 3.02164647e-10 8.00528454e-29] [ 4.29741777e-32 -3.02164647e-10 -8.01173066e-29] [-2.14870888e-32 8.00958195e-29 3.02164647e-10] [ 2.14870888e-32 -8.00528454e-29 -3.02164647e-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] [-1.50409622e-31 1.11732862e-30 4.29741777e-32] [-1.50409622e-31 2.14870888e-32 -1.93383800e-30] [-5.37177221e-31 1.97681217e-30 4.08254688e-31] [-2.14870888e-31 2.47101522e-31 6.44612665e-32] [-4.08254688e-31 1.93383800e-31 7.73535198e-31] [ 3.22306333e-31 -6.44612665e-31 -1.46112204e-30] [-2.79332155e-31 -8.27252920e-31 -1.50409622e-31] [-5.58664310e-31 2.79332155e-31 2.14870888e-32] [-8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 -8.19826808e-10 8.19826808e-10] [ 8.19826808e-10 8.19826808e-10 8.19826808e-10] [-8.19826808e-10 8.19826808e-10 -8.19826808e-10] [ 8.19826808e-10 -8.19826808e-10 -8.19826808e-10] [-2.14870888e-32 5.50805254e-10 5.50805254e-10] [ 5.86260577e-42 -5.50805254e-10 5.50805254e-10] [ 4.29741777e-32 5.50805254e-10 -5.50805254e-10] [ 6.97561749e-42 -5.50805254e-10 -5.50805254e-10] [ 5.50805254e-10 1.46003838e-28 5.50805254e-10] [ 5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [-5.50805254e-10 1.46025325e-28 5.50805254e-10] [-5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [ 5.50805254e-10 5.50805254e-10 1.45993095e-28] [-5.50805254e-10 5.50805254e-10 1.46003838e-28] [ 5.50805254e-10 -5.50805254e-10 -1.45982351e-28] [-5.50805254e-10 -5.50805254e-10 -1.46003838e-28] [-6.97561749e-42 5.50805254e-10 5.50805254e-10] [ 5.86260577e-42 -5.50805254e-10 5.50805254e-10] [-5.86260577e-42 5.50805254e-10 -5.50805254e-10] [ 6.97561749e-42 -5.50805254e-10 -5.50805254e-10] [ 5.50805254e-10 1.46003838e-28 5.50805254e-10] [ 5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [-5.50805254e-10 1.46003838e-28 5.50805254e-10] [-5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [ 5.50805254e-10 5.50805254e-10 1.46003838e-28] [-5.50805254e-10 5.50805254e-10 1.46003838e-28] [ 5.50805254e-10 -5.50805254e-10 -1.46003838e-28] [-5.50805254e-10 -5.50805254e-10 -1.46003838e-28] [-5.37177222e-33 5.50805254e-10 5.50805254e-10] [-1.07435444e-32 -5.50805254e-10 5.50805254e-10] [ 1.07435444e-32 5.50805254e-10 -5.50805254e-10] [ 6.97561749e-42 -5.50805254e-10 -5.50805254e-10] [ 5.50805254e-10 1.45993095e-28 5.50805254e-10] [ 5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [-5.50805254e-10 1.46025325e-28 5.50805254e-10] [-5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [ 5.50805254e-10 5.50805254e-10 1.46003838e-28] [-5.50805254e-10 5.50805254e-10 1.46003838e-28] [ 5.50805254e-10 -5.50805254e-10 -1.46003838e-28] [-5.50805254e-10 -5.50805254e-10 -1.46003838e-28] [ 1.07435444e-32 5.50805254e-10 5.50805254e-10] [ 5.86260577e-42 -5.50805254e-10 5.50805254e-10] [ 1.07435444e-32 5.50805254e-10 -5.50805254e-10] [ 6.97561749e-42 -5.50805254e-10 -5.50805254e-10] [ 5.50805254e-10 1.46003838e-28 5.50805254e-10] [ 5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [-5.50805254e-10 1.46003838e-28 5.50805254e-10] [-5.50805254e-10 -1.46003838e-28 -5.50805254e-10] [ 5.50805254e-10 5.50805254e-10 1.45982351e-28] [-5.50805254e-10 5.50805254e-10 1.46003838e-28] [ 5.50805254e-10 -5.50805254e-10 -1.45976979e-28] [-5.50805254e-10 -5.50805254e-10 -1.46003838e-28]] stress = [-2.49193766e-11 -2.49193766e-11 -2.49193766e-11 -3.52366336e-28 5.25787794e-34 8.56272738e-51] energy per atom = -4.977929153829118 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0