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_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== 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 11:18:47 -570.318786 1.470404 BFGS: 1 11:18:47 -570.665647 1.465345 BFGS: 2 11:18:48 -571.071292 1.454222 BFGS: 3 11:18:48 -571.267677 1.439315 BFGS: 4 11:18:49 -571.423844 1.419636 BFGS: 5 11:18:50 -571.579316 1.397107 BFGS: 6 11:18:50 -571.739579 1.372986 BFGS: 7 11:18:51 -571.904327 1.347936 BFGS: 8 11:18:52 -572.072448 1.322323 BFGS: 9 11:18:52 -572.242875 1.296364 BFGS: 10 11:18:53 -572.414701 1.270197 BFGS: 11 11:18:53 -572.587158 1.243912 BFGS: 12 11:18:54 -572.759595 1.217573 BFGS: 13 11:18:54 -572.931452 1.191224 BFGS: 14 11:18:55 -573.102242 1.164898 BFGS: 15 11:18:56 -573.271541 1.138619 BFGS: 16 11:18:56 -573.438981 1.112406 BFGS: 17 11:18:56 -573.604241 1.086273 BFGS: 18 11:18:57 -573.767044 1.060231 BFGS: 19 11:18:58 -573.927153 1.034288 BFGS: 20 11:18:59 -574.084362 1.008451 BFGS: 21 11:18:59 -574.238500 0.982723 BFGS: 22 11:19:00 -574.389421 0.957109 BFGS: 23 11:19:00 -574.537002 0.931613 BFGS: 24 11:19:01 -574.681142 0.906235 BFGS: 25 11:19:01 -574.821759 0.880979 BFGS: 26 11:19:02 -574.958783 0.855845 BFGS: 27 11:19:02 -575.092163 0.830835 BFGS: 28 11:19:03 -575.221854 0.805949 BFGS: 29 11:19:04 -575.347825 0.781187 BFGS: 30 11:19:05 -575.470051 0.756550 BFGS: 31 11:19:06 -575.588514 0.732038 BFGS: 32 11:19:06 -575.703204 0.707652 BFGS: 33 11:19:07 -575.814114 0.683390 BFGS: 34 11:19:07 -575.921243 0.659255 BFGS: 35 11:19:08 -576.024592 0.635244 BFGS: 36 11:19:09 -576.124167 0.611357 BFGS: 37 11:19:10 -576.219974 0.587595 BFGS: 38 11:19:11 -576.312023 0.563958 BFGS: 39 11:19:11 -576.400326 0.540445 BFGS: 40 11:19:12 -576.484894 0.517055 BFGS: 41 11:19:13 -576.565744 0.493788 BFGS: 42 11:19:13 -576.642888 0.470645 BFGS: 43 11:19:14 -576.716344 0.447624 BFGS: 44 11:19:14 -576.786129 0.424726 BFGS: 45 11:19:15 -576.852259 0.401949 BFGS: 46 11:19:16 -576.914752 0.379294 BFGS: 47 11:19:17 -576.973627 0.356760 BFGS: 48 11:19:18 -577.028902 0.334346 BFGS: 49 11:19:18 -577.080596 0.312054 BFGS: 50 11:19:18 -577.128727 0.289881 BFGS: 51 11:19:19 -577.173316 0.267828 BFGS: 52 11:19:20 -577.214381 0.245894 BFGS: 53 11:19:20 -577.251942 0.224079 BFGS: 54 11:19:21 -577.286019 0.202383 BFGS: 55 11:19:21 -577.316631 0.180805 BFGS: 56 11:19:22 -577.343798 0.159345 BFGS: 57 11:19:23 -577.367540 0.138002 BFGS: 58 11:19:24 -577.387876 0.116778 BFGS: 59 11:19:24 -577.404827 0.095672 BFGS: 60 11:19:25 -577.418414 0.074682 BFGS: 61 11:19:26 -577.428655 0.053810 BFGS: 62 11:19:27 -577.435572 0.033057 BFGS: 63 11:19:27 -577.439187 0.012426 BFGS: 64 11:19:28 -577.439781 0.000722 BFGS: 65 11:19:28 -577.439782 0.000595 BFGS: 66 11:19:28 -577.439782 0.000159 BFGS: 67 11:19:29 -577.439782 0.000122 BFGS: 68 11:19:29 -577.439782 0.000058 BFGS: 69 11:19:30 -577.439782 0.000025 BFGS: 70 11:19:30 -577.439782 0.000007 BFGS: 71 11:19:31 -577.439782 0.000005 BFGS: 72 11:19:31 -577.439782 0.000003 BFGS: 73 11:19:32 -577.439782 0.000001 BFGS: 74 11:19:33 -577.439782 0.000000 BFGS: 75 11:19:33 -577.439782 0.000000 BFGS: 76 11:19:34 -577.439782 0.000000 Minimization converged after 76 steps. Maximum force component: 3.734807644836531e-09 eV/Angstrom Maximum stress component: 2.964684185118046e-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 5.80312515e-36 3.74178352e-36] [1.00000000e+00 7.18254428e-01 1.84133206e-34] [1.00000000e+00 2.81745572e-01 1.01273263e-34] [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 0.00000000e+00 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 1.10479924e-34 7.81745572e-01] [2.18254428e-01 5.00000000e-01 9.20666031e-35] [7.81745572e-01 5.00000000e-01 1.65719886e-34] [5.00000000e-01 2.18254428e-01 0.00000000e+00] [5.00000000e-01 7.81745572e-01 2.20959847e-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 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 1.28893244e-34] [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 7.36532825e-35 8.31659012e-01] [8.31659012e-01 0.00000000e+00 1.68340988e-01] [8.31659012e-01 0.00000000e+00 8.31659012e-01] [1.68340988e-01 1.68340988e-01 1.84133206e-35] [8.31659012e-01 1.68340988e-01 1.84133206e-35] [1.68340988e-01 8.31659012e-01 2.94613130e-34] [8.31659012e-01 8.31659012e-01 2.94613130e-34] [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 0.00000000e+00 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 2.20959847e-34] [3.31659012e-01 6.68340988e-01 2.20959847e-34] [6.68340988e-01 3.31659012e-01 1.10479924e-34] [3.31659012e-01 3.31659012e-01 1.10479924e-34]] cellpar = Cell([[10.459438489750463, -1.290399002732509e-31, -9.991932317925956e-32], [-1.504348068774321e-31, 10.459438489750463, -2.982267446002204e-18], [-1.4311195618574535e-31, -2.982267446002156e-18, 10.459438489750463]]) forces = [[-3.73480764e-09 -2.14870888e-32 3.56787272e-41] [ 3.73480764e-09 6.44612665e-32 -4.29741777e-32] [ 5.37165611e-41 -3.73480764e-09 1.06472229e-27] [-4.29741777e-32 3.73480764e-09 -1.06480824e-27] [-1.28922533e-31 1.06489419e-27 -3.73480764e-09] [ 1.28922533e-31 -1.06493716e-27 3.73480764e-09] [-3.73480764e-09 -1.07435444e-31 3.56787272e-41] [ 3.73480764e-09 2.14870888e-32 -8.59483554e-32] [ 5.37165611e-41 -3.73480764e-09 1.06485121e-27] [-8.59483554e-32 3.73480764e-09 -1.06480824e-27] [-1.28922533e-31 1.06489419e-27 -3.73480764e-09] [ 8.59483553e-32 -1.06498014e-27 3.73480764e-09] [-3.73480764e-09 4.60769674e-41 3.56787272e-41] [ 3.73480764e-09 1.28922533e-31 -8.59483554e-32] [ 5.37165611e-41 -3.73480764e-09 1.06476527e-27] [-8.59483554e-32 3.73480764e-09 -1.06476527e-27] [-8.59483553e-32 1.06489419e-27 -3.73480764e-09] [ 8.59483553e-32 -1.06493716e-27 3.73480764e-09] [-3.73480764e-09 -1.07435444e-31 3.56787272e-41] [ 3.73480764e-09 2.14870888e-32 -4.29741777e-32] [ 5.37165611e-41 -3.73480764e-09 1.06480824e-27] [-4.29741777e-32 3.73480764e-09 -1.06480824e-27] [-1.28922533e-31 1.06489419e-27 -3.73480764e-09] [ 1.28922533e-31 -1.06498014e-27 3.73480764e-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] [ 1.04749558e-31 -1.03406615e-31 8.03751417e-31] [ 1.84654670e-31 1.82640255e-31 4.05568802e-31] [ 5.20390433e-32 -1.37651663e-31 -1.71896711e-31] [ 1.55781394e-31 2.92761585e-31 -6.44612665e-32] [-9.40060137e-32 -7.82264328e-32 -4.35113549e-31] [-7.78906971e-32 8.32624693e-32 -5.58664310e-31] [-6.15655456e-32 4.29741777e-32 3.11562788e-31] [-6.84900957e-32 -1.83227793e-31 -1.75925540e-31] [ 4.42605196e-10 4.42605196e-10 4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 -4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 -4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 -4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 4.42605196e-10 -4.42605196e-10] [-4.42605196e-10 -4.42605196e-10 -4.42605196e-10] [ 4.42605196e-10 -4.42605196e-10 4.42605196e-10] [-4.42605196e-10 4.42605196e-10 4.42605196e-10] [-2.96850891e-41 1.05771687e-09 1.05771687e-09] [ 7.40527584e-43 -1.05771687e-09 1.05771687e-09] [-7.40527584e-43 1.05771687e-09 -1.05771687e-09] [-4.29741777e-32 -1.05771687e-09 -1.05771687e-09] [ 1.05771687e-09 -3.01583550e-28 1.05771687e-09] [ 1.05771687e-09 3.01605037e-28 -1.05771687e-09] [-1.05771687e-09 -3.01583550e-28 1.05771687e-09] [-1.05771687e-09 3.01583550e-28 -1.05771687e-09] [ 1.05771687e-09 1.05771687e-09 -3.01572806e-28] [-1.05771687e-09 1.05771687e-09 -3.01572806e-28] [ 1.05771687e-09 -1.05771687e-09 3.01583550e-28] [-1.05771687e-09 -1.05771687e-09 3.01594293e-28] [-2.96850891e-41 1.05771687e-09 1.05771687e-09] [ 4.29741777e-32 -1.05771687e-09 1.05771687e-09] [-7.40527584e-43 1.05771687e-09 -1.05771687e-09] [-4.29741777e-32 -1.05771687e-09 -1.05771687e-09] [ 1.05771687e-09 -3.01583550e-28 1.05771687e-09] [ 1.05771687e-09 3.01583550e-28 -1.05771687e-09] [-1.05771687e-09 -3.01583550e-28 1.05771687e-09] [-1.05771687e-09 3.01583550e-28 -1.05771687e-09] [ 1.05771687e-09 1.05771687e-09 -3.01583550e-28] [-1.05771687e-09 1.05771687e-09 -3.01540576e-28] [ 1.05771687e-09 -1.05771687e-09 3.01583550e-28] [-1.05771687e-09 -1.05771687e-09 3.01626524e-28] [-1.07435445e-32 1.05771687e-09 1.05771687e-09] [ 2.14870888e-32 -1.05771687e-09 1.05771687e-09] [-7.40527584e-43 1.05771687e-09 -1.05771687e-09] [-2.14870888e-32 -1.05771687e-09 -1.05771687e-09] [ 1.05771687e-09 -3.01583550e-28 1.05771687e-09] [ 1.05771687e-09 3.01594293e-28 -1.05771687e-09] [-1.05771687e-09 -3.01583550e-28 1.05771687e-09] [-1.05771687e-09 3.01594293e-28 -1.05771687e-09] [ 1.05771687e-09 1.05771687e-09 -3.01583550e-28] [-1.05771687e-09 1.05771687e-09 -3.01583550e-28] [ 1.05771687e-09 -1.05771687e-09 3.01583550e-28] [-1.05771687e-09 -1.05771687e-09 3.01583550e-28] [ 1.07435444e-32 1.05771687e-09 1.05771687e-09] [ 5.37177221e-32 -1.05771687e-09 1.05771687e-09] [-7.40527584e-43 1.05771687e-09 -1.05771687e-09] [-4.29741777e-32 -1.05771687e-09 -1.05771687e-09] [ 1.05771687e-09 -3.01583550e-28 1.05771687e-09] [ 1.05771687e-09 3.01583550e-28 -1.05771687e-09] [-1.05771687e-09 -3.01583550e-28 1.05771687e-09] [-1.05771687e-09 3.01583550e-28 -1.05771687e-09] [ 1.05771687e-09 1.05771687e-09 -3.01594293e-28] [-1.05771687e-09 1.05771687e-09 -3.01562063e-28] [ 1.05771687e-09 -1.05771687e-09 3.01594293e-28] [-1.05771687e-09 -1.05771687e-09 3.01626524e-28]] stress = [ 2.96468419e-11 2.96468419e-11 2.96468419e-11 -6.13679059e-27 1.05157559e-33 -2.63090549e-49] energy per atom = -4.977929153829117 =============================================== ==== 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 11:20:13 -556.806574 1.985260 BFGS: 1 11:20:13 -557.767734 1.973499 BFGS: 2 11:20:14 -559.284050 1.945267 BFGS: 3 11:20:14 -560.569794 1.907704 BFGS: 4 11:20:14 -561.607267 1.862033 BFGS: 5 11:20:15 -562.400191 1.810457 BFGS: 6 11:20:16 -562.974865 1.755989 BFGS: 7 11:20:16 -563.375758 1.702043 BFGS: 8 11:20:17 -563.656715 1.651778 BFGS: 9 11:20:18 -563.869118 1.607264 BFGS: 10 11:20:18 -564.051026 1.568957 BFGS: 11 11:20:19 -564.223875 1.536080 BFGS: 12 11:20:19 -564.397176 1.507484 BFGS: 13 11:20:20 -564.574349 1.482146 BFGS: 14 11:20:20 -564.756224 1.459288 BFGS: 15 11:20:21 -564.942658 1.438348 BFGS: 16 11:20:21 -565.133187 1.418916 BFGS: 17 11:20:22 -565.327276 1.400694 BFGS: 18 11:20:22 -565.524409 1.383459 BFGS: 19 11:20:22 -565.724117 1.367037 BFGS: 20 11:20:23 -565.925985 1.351295 BFGS: 21 11:20:23 -566.129644 1.336127 BFGS: 22 11:20:24 -566.334763 1.321445 BFGS: 23 11:20:24 -566.541048 1.307177 BFGS: 24 11:20:24 -566.748232 1.293263 BFGS: 25 11:20:25 -566.956073 1.279651 BFGS: 26 11:20:25 -567.164345 1.266296 BFGS: 27 11:20:26 -567.372844 1.253160 BFGS: 28 11:20:26 -567.581378 1.240209 BFGS: 29 11:20:26 -567.789767 1.227411 BFGS: 30 11:20:27 -567.997846 1.214741 BFGS: 31 11:20:27 -568.205459 1.202174 BFGS: 32 11:20:27 -568.412458 1.189688 BFGS: 33 11:20:28 -568.618707 1.177264 BFGS: 34 11:20:28 -568.824077 1.164884 BFGS: 35 11:20:28 -569.028448 1.152531 BFGS: 36 11:20:29 -569.231706 1.140192 BFGS: 37 11:20:29 -569.433745 1.127853 BFGS: 38 11:20:30 -569.634465 1.115502 BFGS: 39 11:20:30 -569.833774 1.103128 BFGS: 40 11:20:31 -570.031582 1.090721 BFGS: 41 11:20:31 -570.227807 1.078271 BFGS: 42 11:20:31 -570.422371 1.065771 BFGS: 43 11:20:32 -570.615202 1.053214 BFGS: 44 11:20:32 -570.806231 1.040591 BFGS: 45 11:20:32 -570.995392 1.027898 BFGS: 46 11:20:33 -571.182624 1.015127 BFGS: 47 11:20:33 -571.367869 1.002274 BFGS: 48 11:20:34 -571.551072 0.989335 BFGS: 49 11:20:34 -571.732181 0.976304 BFGS: 50 11:20:34 -571.911145 0.963177 BFGS: 51 11:20:35 -572.087917 0.949951 BFGS: 52 11:20:35 -572.262451 0.936623 BFGS: 53 11:20:35 -572.434705 0.923189 BFGS: 54 11:20:35 -572.604635 0.909646 BFGS: 55 11:20:36 -572.772202 0.895993 BFGS: 56 11:20:36 -572.937367 0.882225 BFGS: 57 11:20:37 -573.100092 0.868341 BFGS: 58 11:20:37 -573.260340 0.854339 BFGS: 59 11:20:37 -573.418075 0.840216 BFGS: 60 11:20:38 -573.573264 0.825972 BFGS: 61 11:20:38 -573.725873 0.811604 BFGS: 62 11:20:38 -573.875867 0.797110 BFGS: 63 11:20:39 -574.023216 0.782490 BFGS: 64 11:20:39 -574.167886 0.767741 BFGS: 65 11:20:39 -574.309847 0.752862 BFGS: 66 11:20:40 -574.449068 0.737852 BFGS: 67 11:20:40 -574.585519 0.722710 BFGS: 68 11:20:41 -574.719169 0.707435 BFGS: 69 11:20:41 -574.849988 0.692025 BFGS: 70 11:20:42 -574.977947 0.676479 BFGS: 71 11:20:43 -575.103018 0.660797 BFGS: 72 11:20:43 -575.225169 0.644977 BFGS: 73 11:20:44 -575.344374 0.629019 BFGS: 74 11:20:44 -575.460605 0.612921 BFGS: 75 11:20:45 -575.573835 0.596682 BFGS: 76 11:20:45 -575.684037 0.580302 BFGS: 77 11:20:45 -575.791180 0.563779 BFGS: 78 11:20:45 -575.895237 0.547114 BFGS: 79 11:20:46 -575.996179 0.530305 BFGS: 80 11:20:46 -576.093976 0.513352 BFGS: 81 11:20:47 -576.188601 0.496253 BFGS: 82 11:20:47 -576.280025 0.479009 BFGS: 83 11:20:47 -576.368218 0.461619 BFGS: 84 11:20:48 -576.453152 0.444081 BFGS: 85 11:20:48 -576.534799 0.426396 BFGS: 86 11:20:48 -576.613130 0.408561 BFGS: 87 11:20:49 -576.688116 0.390578 BFGS: 88 11:20:49 -576.759727 0.372445 BFGS: 89 11:20:49 -576.827935 0.354161 BFGS: 90 11:20:50 -576.892711 0.335726 BFGS: 91 11:20:50 -576.954026 0.317139 BFGS: 92 11:20:51 -577.011850 0.298400 BFGS: 93 11:20:51 -577.066154 0.279507 BFGS: 94 11:20:52 -577.116907 0.260460 BFGS: 95 11:20:52 -577.164081 0.241259 BFGS: 96 11:20:53 -577.207646 0.221903 BFGS: 97 11:20:53 -577.247570 0.202391 BFGS: 98 11:20:53 -577.283824 0.182723 BFGS: 99 11:20:53 -577.316378 0.162897 BFGS: 100 11:20:54 -577.345200 0.142914 BFGS: 101 11:20:54 -577.370259 0.122772 BFGS: 102 11:20:54 -577.391523 0.102472 BFGS: 103 11:20:55 -577.408961 0.082012 BFGS: 104 11:20:55 -577.422540 0.061392 BFGS: 105 11:20:55 -577.432225 0.040612 BFGS: 106 11:20:56 -577.437983 0.019671 BFGS: 107 11:20:56 -577.439779 0.001030 BFGS: 108 11:20:56 -577.439780 0.001007 BFGS: 109 11:20:57 -577.439782 0.000610 BFGS: 110 11:20:57 -577.439782 0.000432 BFGS: 111 11:20:58 -577.439782 0.000281 BFGS: 112 11:20:58 -577.439782 0.000122 BFGS: 113 11:20:58 -577.439782 0.000052 BFGS: 114 11:20:59 -577.439782 0.000016 BFGS: 115 11:20:59 -577.439782 0.000009 BFGS: 116 11:20:59 -577.439782 0.000005 BFGS: 117 11:21:00 -577.439782 0.000003 BFGS: 118 11:21:00 -577.439782 0.000001 BFGS: 119 11:21:00 -577.439782 0.000000 BFGS: 120 11:21:01 -577.439782 0.000000 BFGS: 121 11:21:01 -577.439782 0.000000 Minimization converged after 121 steps. Maximum force component: 8.198299246280491e-10 eV/Angstrom Maximum stress component: 2.491869309496229e-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 2.08493874e-35 1.28263600e-35] [1.00000000e+00 7.18254428e-01 0.00000000e+00] [1.00000000e+00 2.81745572e-01 2.12904020e-35] [1.00000000e+00 0.00000000e+00 7.18254428e-01] [1.00000000e+00 2.70445647e-35 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 3.22233111e-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 5.75416269e-37 2.18254428e-01] [5.00000000e-01 2.76199809e-35 7.81745572e-01] [2.18254428e-01 5.00000000e-01 0.00000000e+00] [7.81745572e-01 5.00000000e-01 1.38099905e-35] [5.00000000e-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] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.15083254e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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 1.20837417e-34 1.68340988e-01] [1.68340988e-01 1.15083254e-34 8.31659012e-01] [8.31659012e-01 0.00000000e+00 1.68340988e-01] [8.31659012e-01 0.00000000e+00 8.31659012e-01] [1.68340988e-01 1.68340988e-01 1.17672627e-34] [8.31659012e-01 1.68340988e-01 1.16234086e-34] [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 1.27742412e-34 6.68340988e-01] [6.68340988e-01 1.23139082e-34 3.31659012e-01] [3.31659012e-01 0.00000000e+00 6.68340988e-01] [3.31659012e-01 0.00000000e+00 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 1.18535752e-34] [3.31659012e-01 6.68340988e-01 1.19686584e-34] [6.68340988e-01 3.31659012e-01 0.00000000e+00] [3.31659012e-01 3.31659012e-01 0.00000000e+00]] cellpar = Cell([[10.45943848973116, 1.0058780551713756e-32, 6.679266115822144e-33], [1.2600183944957794e-32, 10.45943848973116, 1.1923802348587336e-19], [-6.742680148229535e-33, 1.1923802348588506e-19, 10.45943848973116]]) forces = [[ 3.02164639e-10 -1.71896711e-31 1.92958543e-43] [-3.02164639e-10 -2.90589958e-43 -1.92958545e-43] [-2.14870888e-32 3.02164639e-10 3.35874080e-30] [ 6.44612665e-32 -3.02164639e-10 -3.44468915e-30] [-1.28922533e-31 3.44468915e-30 3.02164639e-10] [ 4.29741777e-32 -3.35874080e-30 -3.02164639e-10] [ 3.02164639e-10 -1.28922533e-31 1.92958544e-43] [-3.02164639e-10 4.29741777e-32 4.29741777e-32] [ 3.64009027e-43 3.02164639e-10 3.40171498e-30] [ 4.29741777e-32 -3.02164639e-10 -3.40171498e-30] [-1.28922533e-31 3.44468915e-30 3.02164639e-10] [ 6.44612665e-32 -3.40171498e-30 -3.02164639e-10] [ 3.02164639e-10 -8.59483554e-32 1.92958544e-43] [-3.02164639e-10 8.59483554e-32 -1.92958544e-43] [ 3.64009027e-43 3.02164639e-10 3.40171498e-30] [-3.64009027e-43 -3.02164639e-10 -3.44468915e-30] [-8.59483554e-32 3.44468915e-30 3.02164639e-10] [ 8.59483554e-32 -3.44468915e-30 -3.02164639e-10] [ 3.02164639e-10 -4.29741777e-32 1.92958545e-43] [-3.02164639e-10 8.59483554e-32 -1.92958544e-43] [ 3.64009027e-43 3.02164639e-10 3.35874080e-30] [ 8.59483554e-32 -3.02164639e-10 -3.44468915e-30] [-8.59483554e-32 3.44468915e-30 3.02164639e-10] [ 8.59483554e-32 -3.44468915e-30 -3.02164639e-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] [ 1.03138026e-30 5.07095297e-30 -5.51143829e-30] [-4.24370005e-31 1.43963495e-30 -4.01808561e-30] [ 1.89086382e-30 5.50069474e-30 5.71556563e-30] [-2.49250231e-30 9.23944820e-31 4.29741777e-30] [ 1.80491546e-30 4.29741777e-31 2.79332155e-30] [ 1.82640255e-31 -5.39325930e-30 7.64940363e-30] [-4.29741777e-31 -5.71556563e-30 -5.39325930e-30] [ 1.79417192e-30 4.29741777e-31 -4.73790309e-30] [-8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 -8.19829925e-10 8.19829925e-10] [ 8.19829925e-10 8.19829925e-10 8.19829925e-10] [-8.19829925e-10 8.19829925e-10 -8.19829925e-10] [ 8.19829925e-10 -8.19829925e-10 -8.19829925e-10] [-8.72912984e-33 5.50805928e-10 5.50805928e-10] [-4.02882916e-33 -5.50805928e-10 5.50805928e-10] [-6.71471526e-33 5.50805928e-10 -5.50805928e-10] [-2.22424943e-33 -5.50805928e-10 -5.50805928e-10] [ 5.50805928e-10 6.27920995e-30 5.50805928e-10] [ 5.50805928e-10 -6.27920995e-30 -5.50805928e-10] [-5.50805928e-10 6.27920995e-30 5.50805928e-10] [-5.50805928e-10 -6.27920995e-30 -5.50805928e-10] [ 5.50805928e-10 5.50805928e-10 6.27920995e-30] [-5.50805928e-10 5.50805928e-10 6.27920995e-30] [ 5.50805928e-10 -5.50805928e-10 -6.27920995e-30] [-5.50805928e-10 -5.50805928e-10 -6.27920995e-30] [ 6.04324374e-33 5.50805928e-10 5.50805928e-10] [-7.38618679e-33 -5.50805928e-10 5.50805928e-10] [ 1.34294305e-33 5.50805928e-10 -5.50805928e-10] [ 2.01441458e-33 -5.50805928e-10 -5.50805928e-10] [ 5.50805928e-10 6.28458172e-30 5.50805928e-10] [ 5.50805928e-10 -6.28458172e-30 -5.50805928e-10] [-5.50805928e-10 6.27920995e-30 5.50805928e-10] [-5.50805928e-10 -6.28458172e-30 -5.50805928e-10] [ 5.50805928e-10 5.50805928e-10 6.25772286e-30] [-5.50805928e-10 5.50805928e-10 6.28458172e-30] [ 5.50805928e-10 -5.50805928e-10 -6.26578052e-30] [-5.50805928e-10 -5.50805928e-10 -6.28995349e-30] [ 3.08462813e-43 5.50805928e-10 5.50805928e-10] [-1.01861723e-42 -5.50805928e-10 5.50805928e-10] [ 1.01861723e-42 5.50805928e-10 -5.50805928e-10] [-3.08462813e-43 -5.50805928e-10 -5.50805928e-10] [ 5.50805928e-10 6.27920995e-30 5.50805928e-10] [ 5.50805928e-10 -6.27920995e-30 -5.50805928e-10] [-5.50805928e-10 6.27920995e-30 5.50805928e-10] [-5.50805928e-10 -6.27920995e-30 -5.50805928e-10] [ 5.50805928e-10 5.50805928e-10 6.26578052e-30] [-5.50805928e-10 5.50805928e-10 6.27383818e-30] [ 5.50805928e-10 -5.50805928e-10 -6.27383818e-30] [-5.50805928e-10 -5.50805928e-10 -6.28995349e-30] [ 3.08462813e-43 5.50805928e-10 5.50805928e-10] [-1.01861723e-42 -5.50805928e-10 5.50805928e-10] [ 1.01861723e-42 5.50805928e-10 -5.50805928e-10] [-3.08462813e-43 -5.50805928e-10 -5.50805928e-10] [ 5.50805928e-10 6.27383818e-30 5.50805928e-10] [ 5.50805928e-10 -6.27383818e-30 -5.50805928e-10] [-5.50805928e-10 6.28458172e-30 5.50805928e-10] [-5.50805928e-10 -6.28995349e-30 -5.50805928e-10] [ 5.50805928e-10 5.50805928e-10 6.23623577e-30] [-5.50805928e-10 5.50805928e-10 6.27920995e-30] [ 5.50805928e-10 -5.50805928e-10 -6.27920995e-30] [-5.50805928e-10 -5.50805928e-10 -6.27920995e-30]] stress = [-2.49186931e-11 -2.49186931e-11 -2.49186931e-11 -1.32155291e-30 1.95780198e-59 -8.93942767e-60] energy per atom = -4.9779291538291295 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0