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_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 17:01:04 -570.318786 1.4704 BFGS: 1 17:01:05 -570.665647 1.4653 BFGS: 2 17:01:06 -571.071292 1.4542 BFGS: 3 17:01:06 -571.267677 1.4393 BFGS: 4 17:01:07 -571.423844 1.4196 BFGS: 5 17:01:08 -571.579316 1.3971 BFGS: 6 17:01:08 -571.739579 1.3730 BFGS: 7 17:01:09 -571.904327 1.3479 BFGS: 8 17:01:09 -572.072448 1.3223 BFGS: 9 17:01:10 -572.242875 1.2964 BFGS: 10 17:01:10 -572.414701 1.2702 BFGS: 11 17:01:10 -572.587158 1.2439 BFGS: 12 17:01:11 -572.759595 1.2176 BFGS: 13 17:01:11 -572.931452 1.1912 BFGS: 14 17:01:11 -573.102242 1.1649 BFGS: 15 17:01:12 -573.271541 1.1386 BFGS: 16 17:01:12 -573.438981 1.1124 BFGS: 17 17:01:13 -573.604241 1.0863 BFGS: 18 17:01:13 -573.767044 1.0602 BFGS: 19 17:01:14 -573.927153 1.0343 BFGS: 20 17:01:14 -574.084362 1.0085 BFGS: 21 17:01:15 -574.238500 0.9827 BFGS: 22 17:01:15 -574.389421 0.9571 BFGS: 23 17:01:15 -574.537002 0.9316 BFGS: 24 17:01:16 -574.681142 0.9062 BFGS: 25 17:01:16 -574.821759 0.8810 BFGS: 26 17:01:17 -574.958783 0.8558 BFGS: 27 17:01:17 -575.092163 0.8308 BFGS: 28 17:01:18 -575.221854 0.8059 BFGS: 29 17:01:18 -575.347825 0.7812 BFGS: 30 17:01:19 -575.470051 0.7566 BFGS: 31 17:01:19 -575.588514 0.7320 BFGS: 32 17:01:20 -575.703204 0.7077 BFGS: 33 17:01:20 -575.814114 0.6834 BFGS: 34 17:01:20 -575.921243 0.6593 BFGS: 35 17:01:21 -576.024592 0.6352 BFGS: 36 17:01:21 -576.124167 0.6114 BFGS: 37 17:01:21 -576.219974 0.5876 BFGS: 38 17:01:22 -576.312023 0.5640 BFGS: 39 17:01:22 -576.400326 0.5404 BFGS: 40 17:01:23 -576.484894 0.5171 BFGS: 41 17:01:23 -576.565744 0.4938 BFGS: 42 17:01:24 -576.642888 0.4706 BFGS: 43 17:01:24 -576.716344 0.4476 BFGS: 44 17:01:25 -576.786129 0.4247 BFGS: 45 17:01:25 -576.852259 0.4019 BFGS: 46 17:01:26 -576.914752 0.3793 BFGS: 47 17:01:26 -576.973627 0.3568 BFGS: 48 17:01:27 -577.028902 0.3343 BFGS: 49 17:01:27 -577.080596 0.3121 BFGS: 50 17:01:28 -577.128727 0.2899 BFGS: 51 17:01:28 -577.173316 0.2678 BFGS: 52 17:01:29 -577.214381 0.2459 BFGS: 53 17:01:29 -577.251942 0.2241 BFGS: 54 17:01:30 -577.286019 0.2024 BFGS: 55 17:01:31 -577.316631 0.1808 BFGS: 56 17:01:32 -577.343798 0.1593 BFGS: 57 17:01:32 -577.367540 0.1380 BFGS: 58 17:01:33 -577.387876 0.1168 BFGS: 59 17:01:34 -577.404827 0.0957 BFGS: 60 17:01:35 -577.418414 0.0747 BFGS: 61 17:01:35 -577.428655 0.0538 BFGS: 62 17:01:36 -577.435572 0.0331 BFGS: 63 17:01:37 -577.439187 0.0124 BFGS: 64 17:01:37 -577.439781 0.0007 BFGS: 65 17:01:38 -577.439782 0.0006 BFGS: 66 17:01:39 -577.439782 0.0002 BFGS: 67 17:01:39 -577.439782 0.0001 BFGS: 68 17:01:39 -577.439782 0.0001 BFGS: 69 17:01:40 -577.439782 0.0000 BFGS: 70 17:01:40 -577.439782 0.0000 BFGS: 71 17:01:41 -577.439782 0.0000 BFGS: 72 17:01:41 -577.439782 0.0000 BFGS: 73 17:01:41 -577.439782 0.0000 BFGS: 74 17:01:42 -577.439782 0.0000 BFGS: 75 17:01:42 -577.439782 0.0000 BFGS: 76 17:01:43 -577.439782 0.0000 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 17:02:15 -556.806574 1.9853 BFGS: 1 17:02:16 -557.767734 1.9735 BFGS: 2 17:02:16 -559.284050 1.9453 BFGS: 3 17:02:17 -560.569794 1.9077 BFGS: 4 17:02:18 -561.607267 1.8620 BFGS: 5 17:02:19 -562.400191 1.8105 BFGS: 6 17:02:20 -562.974865 1.7560 BFGS: 7 17:02:20 -563.375758 1.7020 BFGS: 8 17:02:21 -563.656715 1.6518 BFGS: 9 17:02:22 -563.869118 1.6073 BFGS: 10 17:02:22 -564.051026 1.5690 BFGS: 11 17:02:23 -564.223875 1.5361 BFGS: 12 17:02:24 -564.397176 1.5075 BFGS: 13 17:02:24 -564.574349 1.4821 BFGS: 14 17:02:25 -564.756224 1.4593 BFGS: 15 17:02:26 -564.942658 1.4383 BFGS: 16 17:02:26 -565.133187 1.4189 BFGS: 17 17:02:27 -565.327276 1.4007 BFGS: 18 17:02:27 -565.524409 1.3835 BFGS: 19 17:02:28 -565.724117 1.3670 BFGS: 20 17:02:28 -565.925985 1.3513 BFGS: 21 17:02:29 -566.129644 1.3361 BFGS: 22 17:02:29 -566.334763 1.3214 BFGS: 23 17:02:29 -566.541048 1.3072 BFGS: 24 17:02:30 -566.748232 1.2933 BFGS: 25 17:02:31 -566.956073 1.2797 BFGS: 26 17:02:31 -567.164345 1.2663 BFGS: 27 17:02:31 -567.372844 1.2532 BFGS: 28 17:02:32 -567.581378 1.2402 BFGS: 29 17:02:32 -567.789767 1.2274 BFGS: 30 17:02:33 -567.997846 1.2147 BFGS: 31 17:02:33 -568.205459 1.2022 BFGS: 32 17:02:34 -568.412458 1.1897 BFGS: 33 17:02:35 -568.618707 1.1773 BFGS: 34 17:02:36 -568.824077 1.1649 BFGS: 35 17:02:37 -569.028448 1.1525 BFGS: 36 17:02:38 -569.231706 1.1402 BFGS: 37 17:02:39 -569.433745 1.1279 BFGS: 38 17:02:40 -569.634465 1.1155 BFGS: 39 17:02:41 -569.833774 1.1031 BFGS: 40 17:02:42 -570.031582 1.0907 BFGS: 41 17:02:42 -570.227807 1.0783 BFGS: 42 17:02:43 -570.422371 1.0658 BFGS: 43 17:02:44 -570.615202 1.0532 BFGS: 44 17:02:44 -570.806231 1.0406 BFGS: 45 17:02:44 -570.995392 1.0279 BFGS: 46 17:02:45 -571.182624 1.0151 BFGS: 47 17:02:45 -571.367869 1.0023 BFGS: 48 17:02:46 -571.551072 0.9893 BFGS: 49 17:02:47 -571.732181 0.9763 BFGS: 50 17:02:47 -571.911145 0.9632 BFGS: 51 17:02:47 -572.087917 0.9500 BFGS: 52 17:02:48 -572.262451 0.9366 BFGS: 53 17:02:49 -572.434705 0.9232 BFGS: 54 17:02:49 -572.604635 0.9096 BFGS: 55 17:02:50 -572.772202 0.8960 BFGS: 56 17:02:50 -572.937367 0.8822 BFGS: 57 17:02:51 -573.100092 0.8683 BFGS: 58 17:02:51 -573.260340 0.8543 BFGS: 59 17:02:52 -573.418075 0.8402 BFGS: 60 17:02:52 -573.573264 0.8260 BFGS: 61 17:02:53 -573.725873 0.8116 BFGS: 62 17:02:53 -573.875867 0.7971 BFGS: 63 17:02:54 -574.023216 0.7825 BFGS: 64 17:02:54 -574.167886 0.7677 BFGS: 65 17:02:54 -574.309847 0.7529 BFGS: 66 17:02:55 -574.449068 0.7379 BFGS: 67 17:02:56 -574.585519 0.7227 BFGS: 68 17:02:56 -574.719169 0.7074 BFGS: 69 17:02:57 -574.849988 0.6920 BFGS: 70 17:02:58 -574.977947 0.6765 BFGS: 71 17:02:58 -575.103018 0.6608 BFGS: 72 17:02:59 -575.225169 0.6450 BFGS: 73 17:02:59 -575.344374 0.6290 BFGS: 74 17:03:00 -575.460605 0.6129 BFGS: 75 17:03:00 -575.573835 0.5967 BFGS: 76 17:03:01 -575.684037 0.5803 BFGS: 77 17:03:01 -575.791180 0.5638 BFGS: 78 17:03:02 -575.895237 0.5471 BFGS: 79 17:03:02 -575.996179 0.5303 BFGS: 80 17:03:03 -576.093976 0.5134 BFGS: 81 17:03:03 -576.188601 0.4963 BFGS: 82 17:03:03 -576.280025 0.4790 BFGS: 83 17:03:04 -576.368218 0.4616 BFGS: 84 17:03:04 -576.453152 0.4441 BFGS: 85 17:03:05 -576.534799 0.4264 BFGS: 86 17:03:06 -576.613130 0.4086 BFGS: 87 17:03:06 -576.688116 0.3906 BFGS: 88 17:03:06 -576.759727 0.3724 BFGS: 89 17:03:07 -576.827935 0.3542 BFGS: 90 17:03:07 -576.892711 0.3357 BFGS: 91 17:03:08 -576.954026 0.3171 BFGS: 92 17:03:08 -577.011850 0.2984 BFGS: 93 17:03:08 -577.066154 0.2795 BFGS: 94 17:03:08 -577.116907 0.2605 BFGS: 95 17:03:09 -577.164081 0.2413 BFGS: 96 17:03:09 -577.207646 0.2219 BFGS: 97 17:03:09 -577.247570 0.2024 BFGS: 98 17:03:09 -577.283824 0.1827 BFGS: 99 17:03:09 -577.316378 0.1629 BFGS: 100 17:03:09 -577.345200 0.1429 BFGS: 101 17:03:10 -577.370259 0.1228 BFGS: 102 17:03:10 -577.391523 0.1025 BFGS: 103 17:03:10 -577.408961 0.0820 BFGS: 104 17:03:11 -577.422540 0.0614 BFGS: 105 17:03:11 -577.432225 0.0406 BFGS: 106 17:03:11 -577.437983 0.0197 BFGS: 107 17:03:12 -577.439779 0.0010 BFGS: 108 17:03:12 -577.439780 0.0010 BFGS: 109 17:03:12 -577.439782 0.0006 BFGS: 110 17:03:12 -577.439782 0.0004 BFGS: 111 17:03:13 -577.439782 0.0003 BFGS: 112 17:03:13 -577.439782 0.0001 BFGS: 113 17:03:13 -577.439782 0.0001 BFGS: 114 17:03:14 -577.439782 0.0000 BFGS: 115 17:03:14 -577.439782 0.0000 BFGS: 116 17:03:14 -577.439782 0.0000 BFGS: 117 17:03:15 -577.439782 0.0000 BFGS: 118 17:03:15 -577.439782 0.0000 BFGS: 119 17:03:15 -577.439782 0.0000 BFGS: 120 17:03:16 -577.439782 0.0000 BFGS: 121 17:03:17 -577.439782 0.0000 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