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 11:17:52 -570.318786 1.470404 BFGS: 1 11:17:52 -570.665647 1.465345 BFGS: 2 11:17:52 -571.071292 1.454222 BFGS: 3 11:17:53 -571.267677 1.439315 BFGS: 4 11:17:53 -571.423844 1.419636 BFGS: 5 11:17:53 -571.579316 1.397107 BFGS: 6 11:17:53 -571.739579 1.372986 BFGS: 7 11:17:54 -571.904327 1.347936 BFGS: 8 11:17:54 -572.072448 1.322323 BFGS: 9 11:17:54 -572.242875 1.296364 BFGS: 10 11:17:54 -572.414701 1.270197 BFGS: 11 11:17:55 -572.587158 1.243912 BFGS: 12 11:17:55 -572.759595 1.217573 BFGS: 13 11:17:56 -572.931452 1.191224 BFGS: 14 11:17:57 -573.102242 1.164897 BFGS: 15 11:17:58 -573.271541 1.138619 BFGS: 16 11:17:58 -573.438981 1.112406 BFGS: 17 11:17:59 -573.604241 1.086273 BFGS: 18 11:17:59 -573.767044 1.060231 BFGS: 19 11:18:00 -573.927153 1.034288 BFGS: 20 11:18:02 -574.084362 1.008451 BFGS: 21 11:18:02 -574.238500 0.982723 BFGS: 22 11:18:03 -574.389421 0.957109 BFGS: 23 11:18:04 -574.537002 0.931613 BFGS: 24 11:18:04 -574.681142 0.906235 BFGS: 25 11:18:05 -574.821759 0.880979 BFGS: 26 11:18:05 -574.958783 0.855845 BFGS: 27 11:18:06 -575.092163 0.830835 BFGS: 28 11:18:06 -575.221854 0.805948 BFGS: 29 11:18:07 -575.347825 0.781187 BFGS: 30 11:18:08 -575.470051 0.756550 BFGS: 31 11:18:08 -575.588514 0.732038 BFGS: 32 11:18:08 -575.703204 0.707651 BFGS: 33 11:18:09 -575.814114 0.683390 BFGS: 34 11:18:09 -575.921243 0.659254 BFGS: 35 11:18:10 -576.024592 0.635244 BFGS: 36 11:18:11 -576.124167 0.611357 BFGS: 37 11:18:11 -576.219974 0.587595 BFGS: 38 11:18:12 -576.312023 0.563958 BFGS: 39 11:18:12 -576.400326 0.540445 BFGS: 40 11:18:12 -576.484894 0.517055 BFGS: 41 11:18:13 -576.565744 0.493788 BFGS: 42 11:18:13 -576.642888 0.470645 BFGS: 43 11:18:14 -576.716344 0.447624 BFGS: 44 11:18:14 -576.786129 0.424726 BFGS: 45 11:18:15 -576.852259 0.401949 BFGS: 46 11:18:15 -576.914752 0.379294 BFGS: 47 11:18:16 -576.973627 0.356760 BFGS: 48 11:18:16 -577.028902 0.334346 BFGS: 49 11:18:17 -577.080596 0.312054 BFGS: 50 11:18:17 -577.128727 0.289881 BFGS: 51 11:18:18 -577.173316 0.267828 BFGS: 52 11:18:18 -577.214381 0.245894 BFGS: 53 11:18:19 -577.251942 0.224079 BFGS: 54 11:18:19 -577.286019 0.202383 BFGS: 55 11:18:20 -577.316631 0.180805 BFGS: 56 11:18:20 -577.343798 0.159345 BFGS: 57 11:18:21 -577.367540 0.138002 BFGS: 58 11:18:21 -577.387876 0.116778 BFGS: 59 11:18:22 -577.404827 0.095672 BFGS: 60 11:18:22 -577.418414 0.074682 BFGS: 61 11:18:22 -577.428655 0.053810 BFGS: 62 11:18:23 -577.435572 0.033057 BFGS: 63 11:18:23 -577.439187 0.012426 BFGS: 64 11:18:24 -577.439781 0.000722 BFGS: 65 11:18:24 -577.439782 0.000595 BFGS: 66 11:18:25 -577.439782 0.000159 BFGS: 67 11:18:25 -577.439782 0.000122 BFGS: 68 11:18:26 -577.439782 0.000058 BFGS: 69 11:18:26 -577.439782 0.000025 BFGS: 70 11:18:27 -577.439782 0.000007 BFGS: 71 11:18:27 -577.439782 0.000005 BFGS: 72 11:18:28 -577.439782 0.000003 BFGS: 73 11:18:28 -577.439782 0.000001 BFGS: 74 11:18:29 -577.439782 0.000000 BFGS: 75 11:18:30 -577.439782 0.000000 BFGS: 76 11:18:30 -577.439782 0.000000 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 11:19:32 -556.806574 1.985260 BFGS: 1 11:19:33 -557.767734 1.973499 BFGS: 2 11:19:33 -559.284050 1.945267 BFGS: 3 11:19:33 -560.569794 1.907704 BFGS: 4 11:19:34 -561.607267 1.862033 BFGS: 5 11:19:35 -562.400191 1.810457 BFGS: 6 11:19:35 -562.974865 1.755989 BFGS: 7 11:19:35 -563.375758 1.702043 BFGS: 8 11:19:36 -563.656715 1.651778 BFGS: 9 11:19:36 -563.869118 1.607264 BFGS: 10 11:19:36 -564.051026 1.568957 BFGS: 11 11:19:37 -564.223874 1.536080 BFGS: 12 11:19:37 -564.397176 1.507484 BFGS: 13 11:19:38 -564.574349 1.482146 BFGS: 14 11:19:38 -564.756224 1.459288 BFGS: 15 11:19:39 -564.942658 1.438348 BFGS: 16 11:19:39 -565.133187 1.418916 BFGS: 17 11:19:40 -565.327276 1.400694 BFGS: 18 11:19:40 -565.524409 1.383459 BFGS: 19 11:19:40 -565.724117 1.367037 BFGS: 20 11:19:41 -565.925986 1.351295 BFGS: 21 11:19:41 -566.129644 1.336127 BFGS: 22 11:19:42 -566.334763 1.321445 BFGS: 23 11:19:43 -566.541048 1.307177 BFGS: 24 11:19:43 -566.748233 1.293263 BFGS: 25 11:19:43 -566.956073 1.279651 BFGS: 26 11:19:44 -567.164345 1.266296 BFGS: 27 11:19:44 -567.372844 1.253160 BFGS: 28 11:19:45 -567.581378 1.240208 BFGS: 29 11:19:45 -567.789767 1.227411 BFGS: 30 11:19:46 -567.997846 1.214741 BFGS: 31 11:19:46 -568.205459 1.202174 BFGS: 32 11:19:46 -568.412458 1.189688 BFGS: 33 11:19:47 -568.618707 1.177264 BFGS: 34 11:19:47 -568.824077 1.164884 BFGS: 35 11:19:48 -569.028448 1.152531 BFGS: 36 11:19:48 -569.231706 1.140192 BFGS: 37 11:19:49 -569.433745 1.127853 BFGS: 38 11:19:49 -569.634466 1.115502 BFGS: 39 11:19:49 -569.833774 1.103128 BFGS: 40 11:19:50 -570.031582 1.090720 BFGS: 41 11:19:50 -570.227807 1.078271 BFGS: 42 11:19:51 -570.422371 1.065771 BFGS: 43 11:19:51 -570.615202 1.053214 BFGS: 44 11:19:52 -570.806231 1.040591 BFGS: 45 11:19:52 -570.995392 1.027897 BFGS: 46 11:19:53 -571.182624 1.015127 BFGS: 47 11:19:53 -571.367870 1.002274 BFGS: 48 11:19:54 -571.551073 0.989335 BFGS: 49 11:19:54 -571.732181 0.976304 BFGS: 50 11:19:55 -571.911145 0.963177 BFGS: 51 11:19:55 -572.087917 0.949951 BFGS: 52 11:19:55 -572.262452 0.936623 BFGS: 53 11:19:56 -572.434705 0.923189 BFGS: 54 11:19:56 -572.604635 0.909646 BFGS: 55 11:19:57 -572.772202 0.895992 BFGS: 56 11:19:57 -572.937367 0.882225 BFGS: 57 11:19:58 -573.100092 0.868341 BFGS: 58 11:19:58 -573.260340 0.854339 BFGS: 59 11:19:59 -573.418075 0.840216 BFGS: 60 11:19:59 -573.573264 0.825972 BFGS: 61 11:20:00 -573.725873 0.811604 BFGS: 62 11:20:00 -573.875867 0.797110 BFGS: 63 11:20:01 -574.023216 0.782490 BFGS: 64 11:20:02 -574.167886 0.767741 BFGS: 65 11:20:02 -574.309847 0.752862 BFGS: 66 11:20:02 -574.449068 0.737852 BFGS: 67 11:20:03 -574.585519 0.722710 BFGS: 68 11:20:03 -574.719169 0.707435 BFGS: 69 11:20:04 -574.849988 0.692025 BFGS: 70 11:20:04 -574.977947 0.676479 BFGS: 71 11:20:05 -575.103018 0.660797 BFGS: 72 11:20:05 -575.225169 0.644977 BFGS: 73 11:20:06 -575.344374 0.629019 BFGS: 74 11:20:06 -575.460605 0.612921 BFGS: 75 11:20:07 -575.573835 0.596682 BFGS: 76 11:20:07 -575.684037 0.580302 BFGS: 77 11:20:08 -575.791180 0.563779 BFGS: 78 11:20:08 -575.895237 0.547114 BFGS: 79 11:20:09 -575.996179 0.530305 BFGS: 80 11:20:09 -576.093976 0.513352 BFGS: 81 11:20:09 -576.188601 0.496253 BFGS: 82 11:20:10 -576.280025 0.479009 BFGS: 83 11:20:10 -576.368218 0.461618 BFGS: 84 11:20:11 -576.453152 0.444081 BFGS: 85 11:20:11 -576.534799 0.426395 BFGS: 86 11:20:12 -576.613130 0.408561 BFGS: 87 11:20:12 -576.688116 0.390578 BFGS: 88 11:20:13 -576.759727 0.372445 BFGS: 89 11:20:13 -576.827935 0.354161 BFGS: 90 11:20:14 -576.892711 0.335726 BFGS: 91 11:20:14 -576.954026 0.317139 BFGS: 92 11:20:15 -577.011850 0.298400 BFGS: 93 11:20:15 -577.066154 0.279507 BFGS: 94 11:20:15 -577.116907 0.260460 BFGS: 95 11:20:15 -577.164081 0.241259 BFGS: 96 11:20:16 -577.207646 0.221903 BFGS: 97 11:20:16 -577.247570 0.202391 BFGS: 98 11:20:17 -577.283824 0.182722 BFGS: 99 11:20:17 -577.316378 0.162897 BFGS: 100 11:20:18 -577.345200 0.142914 BFGS: 101 11:20:18 -577.370259 0.122772 BFGS: 102 11:20:18 -577.391523 0.102472 BFGS: 103 11:20:19 -577.408961 0.082012 BFGS: 104 11:20:19 -577.422540 0.061392 BFGS: 105 11:20:20 -577.432225 0.040612 BFGS: 106 11:20:20 -577.437983 0.019671 BFGS: 107 11:20:21 -577.439779 0.001030 BFGS: 108 11:20:22 -577.439780 0.001007 BFGS: 109 11:20:22 -577.439782 0.000610 BFGS: 110 11:20:23 -577.439782 0.000432 BFGS: 111 11:20:23 -577.439782 0.000281 BFGS: 112 11:20:24 -577.439782 0.000122 BFGS: 113 11:20:24 -577.439782 0.000052 BFGS: 114 11:20:24 -577.439782 0.000016 BFGS: 115 11:20:25 -577.439782 0.000009 BFGS: 116 11:20:25 -577.439782 0.000005 BFGS: 117 11:20:25 -577.439782 0.000003 BFGS: 118 11:20:26 -577.439782 0.000001 BFGS: 119 11:20:26 -577.439782 0.000000 BFGS: 120 11:20:27 -577.439782 0.000000 BFGS: 121 11:20:27 -577.439782 0.000000 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