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 16:49:23 -570.318786 1.470404 BFGS: 1 16:49:24 -570.665647 1.465345 BFGS: 2 16:49:25 -571.071292 1.454222 BFGS: 3 16:49:25 -571.267677 1.439315 BFGS: 4 16:49:26 -571.423844 1.419636 BFGS: 5 16:49:26 -571.579316 1.397107 BFGS: 6 16:49:27 -571.739579 1.372986 BFGS: 7 16:49:29 -571.904327 1.347936 BFGS: 8 16:49:30 -572.072448 1.322323 BFGS: 9 16:49:31 -572.242875 1.296364 BFGS: 10 16:49:34 -572.414701 1.270197 BFGS: 11 16:49:34 -572.587158 1.243912 BFGS: 12 16:49:34 -572.759595 1.217573 BFGS: 13 16:49:36 -572.931452 1.191224 BFGS: 14 16:49:38 -573.102242 1.164898 BFGS: 15 16:49:38 -573.271541 1.138619 BFGS: 16 16:49:40 -573.438981 1.112406 BFGS: 17 16:49:41 -573.604241 1.086273 BFGS: 18 16:49:42 -573.767044 1.060231 BFGS: 19 16:49:43 -573.927153 1.034288 BFGS: 20 16:49:44 -574.084362 1.008451 BFGS: 21 16:49:46 -574.238500 0.982723 BFGS: 22 16:49:47 -574.389421 0.957109 BFGS: 23 16:49:49 -574.537002 0.931613 BFGS: 24 16:49:51 -574.681142 0.906235 BFGS: 25 16:49:53 -574.821759 0.880979 BFGS: 26 16:49:54 -574.958783 0.855845 BFGS: 27 16:49:57 -575.092163 0.830835 BFGS: 28 16:50:00 -575.221854 0.805949 BFGS: 29 16:50:03 -575.347825 0.781187 BFGS: 30 16:50:06 -575.470051 0.756550 BFGS: 31 16:50:10 -575.588514 0.732038 BFGS: 32 16:50:11 -575.703204 0.707652 BFGS: 33 16:50:14 -575.814114 0.683390 BFGS: 34 16:50:17 -575.921243 0.659255 BFGS: 35 16:50:20 -576.024592 0.635244 BFGS: 36 16:50:24 -576.124167 0.611357 BFGS: 37 16:50:27 -576.219974 0.587595 BFGS: 38 16:50:30 -576.312023 0.563958 BFGS: 39 16:50:34 -576.400326 0.540445 BFGS: 40 16:50:37 -576.484894 0.517055 BFGS: 41 16:50:42 -576.565744 0.493788 BFGS: 42 16:50:46 -576.642888 0.470645 BFGS: 43 16:50:49 -576.716344 0.447624 BFGS: 44 16:50:53 -576.786129 0.424726 BFGS: 45 16:50:56 -576.852259 0.401949 BFGS: 46 16:50:57 -576.914752 0.379294 BFGS: 47 16:50:59 -576.973627 0.356760 BFGS: 48 16:51:00 -577.028902 0.334346 BFGS: 49 16:51:01 -577.080596 0.312054 BFGS: 50 16:51:03 -577.128727 0.289881 BFGS: 51 16:51:04 -577.173316 0.267828 BFGS: 52 16:51:05 -577.214381 0.245894 BFGS: 53 16:51:07 -577.251942 0.224079 BFGS: 54 16:51:08 -577.286019 0.202383 BFGS: 55 16:51:09 -577.316631 0.180805 BFGS: 56 16:51:10 -577.343798 0.159345 BFGS: 57 16:51:11 -577.367540 0.138002 BFGS: 58 16:51:13 -577.387876 0.116778 BFGS: 59 16:51:14 -577.404827 0.095672 BFGS: 60 16:51:15 -577.418414 0.074682 BFGS: 61 16:51:17 -577.428655 0.053810 BFGS: 62 16:51:19 -577.435572 0.033057 BFGS: 63 16:51:21 -577.439187 0.012426 BFGS: 64 16:51:23 -577.439781 0.000722 BFGS: 65 16:51:25 -577.439782 0.000595 BFGS: 66 16:51:26 -577.439782 0.000159 BFGS: 67 16:51:28 -577.439782 0.000122 BFGS: 68 16:51:30 -577.439782 0.000058 BFGS: 69 16:51:32 -577.439782 0.000025 BFGS: 70 16:51:34 -577.439782 0.000007 BFGS: 71 16:51:37 -577.439782 0.000005 BFGS: 72 16:51:39 -577.439782 0.000003 BFGS: 73 16:51:41 -577.439782 0.000001 BFGS: 74 16:51:42 -577.439782 0.000000 BFGS: 75 16:51:43 -577.439782 0.000000 BFGS: 76 16:51:45 -577.439782 0.000000 Minimization converged after 76 steps. Maximum force component: 3.7348265847191064e-09 eV/Angstrom Maximum stress component: 2.965007939232125e-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 1.51617674e-35 0.00000000e+00] [1.00000000e+00 7.18254428e-01 1.84133206e-34] [1.00000000e+00 2.81745572e-01 0.00000000e+00] [1.00000000e+00 1.47306565e-34 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 7.36532825e-35 2.18254428e-01] [5.00000000e-01 7.36532825e-35 7.81745572e-01] [2.18254428e-01 5.00000000e-01 3.68266412e-35] [7.81745572e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.18254428e-01 9.20666031e-35] [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 3.48613171e-64 3.55875945e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.68266412e-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 0.00000000e+00 1.68340988e-01] [8.31659012e-01 0.00000000e+00 8.31659012e-01] [1.68340988e-01 1.68340988e-01 9.20666031e-36] [8.31659012e-01 1.68340988e-01 0.00000000e+00] [1.68340988e-01 8.31659012e-01 1.47306565e-34] [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 1.10479924e-34 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 3.68266412e-35] [3.31659012e-01 6.68340988e-01 0.00000000e+00] [6.68340988e-01 3.31659012e-01 0.00000000e+00] [3.31659012e-01 3.31659012e-01 0.00000000e+00]] cellpar = Cell([[10.459438489750468, -7.569908292893089e-32, 6.792743059636482e-33], [-9.446633559152531e-32, 10.459438489750468, 2.714491889193307e-18], [-4.5649554789998596e-33, 2.714491889193326e-18, 10.459438489750468]]) forces = [[-3.73482658e-09 3.22306333e-32 -2.42553339e-42] [ 3.73482658e-09 -3.22306333e-32 2.42553339e-42] [-9.40060133e-33 -3.73482658e-09 -9.69261566e-28] [-1.14150160e-32 3.73482658e-09 9.69261566e-28] [-1.07435444e-32 -9.69283053e-28 -3.73482658e-09] [-2.14870888e-32 9.69283053e-28 3.73482658e-09] [-3.73482658e-09 3.22306333e-32 -2.14870888e-32] [ 3.73482658e-09 -1.07435444e-32 2.42553339e-42] [-2.14870888e-32 -3.73482658e-09 -9.69304540e-28] [-1.61153167e-32 3.73482658e-09 9.69283053e-28] [ 2.55159180e-32 -9.69299168e-28 -3.73482658e-09] [ 7.38618679e-33 9.69299168e-28 3.73482658e-09] [-3.73482658e-09 2.14870889e-32 -3.22306333e-32] [ 3.73482658e-09 -2.14870889e-32 -1.07435444e-32] [-2.14870888e-32 -3.73482658e-09 -9.69288425e-28] [ 2.14870888e-32 3.73482658e-09 9.69266938e-28] [-2.14870888e-32 -9.69283053e-28 -3.73482658e-09] [-2.14870888e-32 9.69283053e-28 3.73482658e-09] [-3.73482658e-09 5.37177221e-32 -2.42553338e-42] [ 3.73482658e-09 -4.29741777e-32 2.42553339e-42] [ 3.37317708e-41 -3.73482658e-09 -9.69304540e-28] [-3.37317708e-41 3.73482658e-09 9.69261566e-28] [-2.14870888e-32 -9.69309912e-28 -3.73482658e-09] [-1.63004134e-42 9.69277681e-28 3.73482658e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.14870888e-32 4.29741777e-32 -2.21585604e-32] [-8.05765832e-33 -4.02882916e-32 -1.61153166e-32] [ 4.29741777e-32 5.37177221e-32 -4.83459499e-32] [ 5.37177221e-33 -1.88012027e-32 4.29741777e-32] [-2.14870888e-32 1.02063672e-31 4.83459499e-32] [ 4.29741777e-32 -5.64036082e-32 4.29741777e-32] [ 2.14870888e-32 -4.23027062e-32 -5.10318360e-32] [-5.37177221e-33 5.37177221e-32 -1.34294305e-32] [ 4.42625426e-10 4.42625426e-10 4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 -4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 -4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 -4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 4.42625426e-10 -4.42625426e-10] [-4.42625426e-10 -4.42625426e-10 -4.42625426e-10] [ 4.42625426e-10 -4.42625426e-10 4.42625426e-10] [-4.42625426e-10 4.42625426e-10 4.42625426e-10] [-2.14870889e-32 1.05770400e-09 1.05770400e-09] [ 8.59483554e-32 -1.05770400e-09 1.05770400e-09] [ 2.14870888e-32 1.05770400e-09 -1.05770400e-09] [-4.29741777e-32 -1.05770400e-09 -1.05770400e-09] [ 1.05770400e-09 2.74463648e-28 1.05770400e-09] [ 1.05770400e-09 -2.74463648e-28 -1.05770400e-09] [-1.05770400e-09 2.74420674e-28 1.05770400e-09] [-1.05770400e-09 -2.74517365e-28 -1.05770400e-09] [ 1.05770400e-09 1.05770400e-09 2.74469019e-28] [-1.05770400e-09 1.05770400e-09 2.74581827e-28] [ 1.05770400e-09 -1.05770400e-09 -2.74565711e-28] [-1.05770400e-09 -1.05770400e-09 -2.74528109e-28] [-2.14870889e-32 1.05770400e-09 1.05770400e-09] [ 8.59483554e-32 -1.05770400e-09 1.05770400e-09] [-2.14870889e-32 1.05770400e-09 -1.05770400e-09] [-2.14870888e-32 -1.05770400e-09 -1.05770400e-09] [ 1.05770400e-09 2.74447532e-28 1.05770400e-09] [ 1.05770400e-09 -2.74495878e-28 -1.05770400e-09] [-1.05770400e-09 2.74469019e-28 1.05770400e-09] [-1.05770400e-09 -2.74485135e-28 -1.05770400e-09] [ 1.05770400e-09 1.05770400e-09 2.74447532e-28] [-1.05770400e-09 1.05770400e-09 2.74554968e-28] [ 1.05770400e-09 -1.05770400e-09 -2.74533481e-28] [-1.05770400e-09 -1.05770400e-09 -2.74490507e-28] [-7.52048110e-32 1.05770400e-09 1.05770400e-09] [ 8.05765832e-32 -1.05770400e-09 1.05770400e-09] [-1.88012027e-32 1.05770400e-09 -1.05770400e-09] [-1.61153166e-32 -1.05770400e-09 -1.05770400e-09] [ 1.05770400e-09 2.74447532e-28 1.05770400e-09] [ 1.05770400e-09 -2.74455590e-28 -1.05770400e-09] [-1.05770400e-09 2.74426045e-28 1.05770400e-09] [-1.05770400e-09 -2.74483792e-28 -1.05770400e-09] [ 1.05770400e-09 1.05770400e-09 2.74469019e-28] [-1.05770400e-09 1.05770400e-09 2.74554968e-28] [ 1.05770400e-09 -1.05770400e-09 -2.74576455e-28] [-1.05770400e-09 -1.05770400e-09 -2.74533481e-28] [-8.05765832e-32 1.05770400e-09 1.05770400e-09] [ 8.05765832e-32 -1.05770400e-09 1.05770400e-09] [-2.14870889e-32 1.05770400e-09 -1.05770400e-09] [-4.29741777e-32 -1.05770400e-09 -1.05770400e-09] [ 1.05770400e-09 2.74469019e-28 1.05770400e-09] [ 1.05770400e-09 -2.74458276e-28 -1.05770400e-09] [-1.05770400e-09 2.74426045e-28 1.05770400e-09] [-1.05770400e-09 -2.74522737e-28 -1.05770400e-09] [ 1.05770400e-09 1.05770400e-09 2.74447532e-28] [-1.05770400e-09 1.05770400e-09 2.74603314e-28] [ 1.05770400e-09 -1.05770400e-09 -2.74517365e-28] [-1.05770400e-09 -1.05770400e-09 -2.74506622e-28]] stress = [2.96500794e-11 2.96500794e-11 2.96500794e-11 1.81011135e-28 0.00000000e+00 7.64189791e-61] energy per atom = -4.977929153829118 =============================================== ==== 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 16:52:25 -556.806574 1.985260 BFGS: 1 16:52:25 -557.767734 1.973499 BFGS: 2 16:52:26 -559.284050 1.945267 BFGS: 3 16:52:26 -560.569794 1.907704 BFGS: 4 16:52:28 -561.607267 1.862033 BFGS: 5 16:52:30 -562.400191 1.810457 BFGS: 6 16:52:32 -562.974865 1.755989 BFGS: 7 16:52:34 -563.375758 1.702043 BFGS: 8 16:52:35 -563.656715 1.651778 BFGS: 9 16:52:36 -563.869118 1.607264 BFGS: 10 16:52:36 -564.051026 1.568957 BFGS: 11 16:52:36 -564.223875 1.536080 BFGS: 12 16:52:37 -564.397176 1.507484 BFGS: 13 16:52:39 -564.574349 1.482146 BFGS: 14 16:52:42 -564.756224 1.459288 BFGS: 15 16:52:44 -564.942658 1.438348 BFGS: 16 16:52:47 -565.133187 1.418916 BFGS: 17 16:52:50 -565.327276 1.400694 BFGS: 18 16:52:51 -565.524409 1.383459 BFGS: 19 16:52:52 -565.724117 1.367037 BFGS: 20 16:52:53 -565.925985 1.351295 BFGS: 21 16:52:53 -566.129644 1.336127 BFGS: 22 16:52:54 -566.334763 1.321445 BFGS: 23 16:52:54 -566.541048 1.307177 BFGS: 24 16:52:54 -566.748232 1.293263 BFGS: 25 16:52:55 -566.956073 1.279651 BFGS: 26 16:52:58 -567.164345 1.266296 BFGS: 27 16:52:58 -567.372844 1.253160 BFGS: 28 16:53:00 -567.581378 1.240209 BFGS: 29 16:53:01 -567.789767 1.227411 BFGS: 30 16:53:02 -567.997846 1.214741 BFGS: 31 16:53:03 -568.205459 1.202174 BFGS: 32 16:53:05 -568.412458 1.189688 BFGS: 33 16:53:08 -568.618707 1.177264 BFGS: 34 16:53:10 -568.824077 1.164884 BFGS: 35 16:53:13 -569.028448 1.152531 BFGS: 36 16:53:15 -569.231706 1.140192 BFGS: 37 16:53:17 -569.433745 1.127853 BFGS: 38 16:53:19 -569.634465 1.115502 BFGS: 39 16:53:21 -569.833774 1.103128 BFGS: 40 16:53:22 -570.031582 1.090721 BFGS: 41 16:53:23 -570.227807 1.078271 BFGS: 42 16:53:26 -570.422371 1.065771 BFGS: 43 16:53:27 -570.615202 1.053214 BFGS: 44 16:53:29 -570.806231 1.040591 BFGS: 45 16:53:31 -570.995392 1.027898 BFGS: 46 16:53:33 -571.182624 1.015127 BFGS: 47 16:53:35 -571.367869 1.002274 BFGS: 48 16:53:36 -571.551072 0.989335 BFGS: 49 16:53:38 -571.732181 0.976304 BFGS: 50 16:53:39 -571.911145 0.963177 BFGS: 51 16:53:40 -572.087917 0.949951 BFGS: 52 16:53:41 -572.262451 0.936623 BFGS: 53 16:53:42 -572.434705 0.923189 BFGS: 54 16:53:43 -572.604635 0.909646 BFGS: 55 16:53:45 -572.772202 0.895993 BFGS: 56 16:53:47 -572.937367 0.882225 BFGS: 57 16:53:48 -573.100092 0.868341 BFGS: 58 16:53:50 -573.260340 0.854339 BFGS: 59 16:53:52 -573.418075 0.840216 BFGS: 60 16:53:53 -573.573264 0.825972 BFGS: 61 16:53:55 -573.725873 0.811604 BFGS: 62 16:53:56 -573.875867 0.797110 BFGS: 63 16:53:58 -574.023216 0.782490 BFGS: 64 16:54:00 -574.167886 0.767741 BFGS: 65 16:54:01 -574.309847 0.752862 BFGS: 66 16:54:03 -574.449068 0.737852 BFGS: 67 16:54:04 -574.585519 0.722710 BFGS: 68 16:54:06 -574.719169 0.707435 BFGS: 69 16:54:08 -574.849988 0.692025 BFGS: 70 16:54:10 -574.977947 0.676479 BFGS: 71 16:54:12 -575.103018 0.660797 BFGS: 72 16:54:14 -575.225169 0.644977 BFGS: 73 16:54:15 -575.344374 0.629019 BFGS: 74 16:54:16 -575.460605 0.612921 BFGS: 75 16:54:17 -575.573835 0.596682 BFGS: 76 16:54:18 -575.684037 0.580302 BFGS: 77 16:54:19 -575.791180 0.563779 BFGS: 78 16:54:21 -575.895237 0.547114 BFGS: 79 16:54:23 -575.996179 0.530305 BFGS: 80 16:54:25 -576.093976 0.513352 BFGS: 81 16:54:27 -576.188601 0.496253 BFGS: 82 16:54:29 -576.280025 0.479009 BFGS: 83 16:54:30 -576.368218 0.461619 BFGS: 84 16:54:32 -576.453152 0.444081 BFGS: 85 16:54:34 -576.534799 0.426396 BFGS: 86 16:54:36 -576.613130 0.408561 BFGS: 87 16:54:38 -576.688116 0.390578 BFGS: 88 16:54:41 -576.759727 0.372445 BFGS: 89 16:54:43 -576.827935 0.354161 BFGS: 90 16:54:45 -576.892711 0.335726 BFGS: 91 16:54:46 -576.954026 0.317139 BFGS: 92 16:54:48 -577.011850 0.298400 BFGS: 93 16:54:49 -577.066154 0.279507 BFGS: 94 16:54:51 -577.116907 0.260460 BFGS: 95 16:54:51 -577.164081 0.241259 BFGS: 96 16:54:53 -577.207646 0.221903 BFGS: 97 16:54:55 -577.247570 0.202391 BFGS: 98 16:54:56 -577.283824 0.182723 BFGS: 99 16:54:57 -577.316378 0.162897 BFGS: 100 16:54:57 -577.345200 0.142914 BFGS: 101 16:54:58 -577.370259 0.122772 BFGS: 102 16:54:58 -577.391523 0.102472 BFGS: 103 16:54:59 -577.408961 0.082012 BFGS: 104 16:55:00 -577.422540 0.061392 BFGS: 105 16:55:01 -577.432225 0.040612 BFGS: 106 16:55:02 -577.437983 0.019671 BFGS: 107 16:55:04 -577.439779 0.001030 BFGS: 108 16:55:07 -577.439780 0.001007 BFGS: 109 16:55:09 -577.439782 0.000610 BFGS: 110 16:55:11 -577.439782 0.000432 BFGS: 111 16:55:11 -577.439782 0.000281 BFGS: 112 16:55:11 -577.439782 0.000122 BFGS: 113 16:55:12 -577.439782 0.000052 BFGS: 114 16:55:14 -577.439782 0.000016 BFGS: 115 16:55:14 -577.439782 0.000009 BFGS: 116 16:55:15 -577.439782 0.000005 BFGS: 117 16:55:16 -577.439782 0.000003 BFGS: 118 16:55:17 -577.439782 0.000001 BFGS: 119 16:55:17 -577.439782 0.000000 BFGS: 120 16:55:20 -577.439782 0.000000 BFGS: 121 16:55:22 -577.439782 0.000000 Minimization converged after 121 steps. Maximum force component: 8.198360568204881e-10 eV/Angstrom Maximum stress component: 2.4919667487988438e-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 3.04436091e-34 0.00000000e+00] [2.81745572e-01 0.00000000e+00 2.39321190e-34] [1.00000000e+00 7.18254428e-01 2.20959847e-34] [1.00000000e+00 2.81745572e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 7.18254428e-01] [1.00000000e+00 9.20666031e-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 1.47306565e-34 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 0.00000000e+00 7.81745572e-01] [2.18254428e-01 5.00000000e-01 0.00000000e+00] [7.81745572e-01 5.00000000e-01 2.94613130e-34] [5.00000000e-01 2.18254428e-01 3.86679733e-34] [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 2.32408780e-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 1.10479924e-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 0.00000000e+00 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 0.00000000e+00] [8.31659012e-01 1.68340988e-01 1.10479924e-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 0.00000000e+00 6.68340988e-01] [6.68340988e-01 9.20666031e-35 3.31659012e-01] [3.31659012e-01 0.00000000e+00 6.68340988e-01] [3.31659012e-01 1.10479924e-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 0.00000000e+00] [3.31659012e-01 6.68340988e-01 2.20959847e-34] [6.68340988e-01 3.31659012e-01 0.00000000e+00] [3.31659012e-01 3.31659012e-01 1.65719886e-34]] cellpar = Cell([[10.459438489731157, -4.772592672326859e-32, -4.935906205011235e-34], [-2.3781849346772092e-32, 10.459438489731157, 4.991012831270661e-18], [5.062390463709836e-34, 4.991012831270666e-18, 10.459438489731157]]) forces = [[ 3.02168072e-10 1.29258269e-32 2.35015034e-33] [-3.02168072e-10 -1.27579590e-32 1.61153166e-32] [ 1.07435444e-32 3.02168072e-10 1.44199004e-28] [ 6.87046019e-43 -3.02168072e-10 -1.44198668e-28] [ 1.07435444e-32 1.44190610e-28 3.02168072e-10] [-3.22306333e-32 -1.44177181e-28 -3.02168072e-10] [ 3.02168072e-10 1.07435444e-32 -1.42595870e-44] [-3.02168072e-10 1.07435444e-32 1.07435444e-32] [-6.87046019e-43 3.02168072e-10 1.44198668e-28] [ 1.07435444e-32 -3.02168072e-10 -1.44177181e-28] [ 1.07435444e-32 1.44187924e-28 3.02168072e-10] [ 1.07435444e-32 -1.44177181e-28 -3.02168072e-10] [ 3.02168072e-10 1.07435444e-32 -1.42595870e-44] [-3.02168072e-10 1.07435444e-32 1.07435444e-32] [ 8.05765831e-33 3.02168072e-10 1.44198668e-28] [ 1.07435444e-32 -3.02168072e-10 -1.44198668e-28] [ 1.34294305e-32 1.44177181e-28 3.02168072e-10] [ 6.71471526e-33 -1.44177181e-28 -3.02168072e-10] [ 3.02168072e-10 1.07435444e-32 1.34294305e-33] [-3.02168072e-10 -1.07435444e-32 1.07435444e-32] [-5.37177221e-33 3.02168072e-10 1.44198668e-28] [ 3.69309340e-33 -3.02168072e-10 -1.44177181e-28] [ 1.07435444e-32 1.44198668e-28 3.02168072e-10] [-1.07435444e-32 -1.44177181e-28 -3.02168072e-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] [ 5.58664310e-30 -2.14870888e-30 9.65844643e-30] [-2.10573471e-30 5.26433677e-31 2.14870888e-31] [ 4.85071031e-30 -3.00819244e-30 -3.43793421e-31] [-7.73535198e-31 -2.44952813e-30 -4.03957270e-30] [-1.71896711e-30 7.39155856e-30 9.28242238e-30] [-4.68418537e-30 -5.29656740e-30 -1.34079434e-29] [-6.27422994e-30 -5.79077044e-30 1.89086382e-30] [ 2.49250231e-30 3.95362435e-30 -2.23465724e-30] [-8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 -8.19836057e-10 8.19836057e-10] [ 8.19836057e-10 8.19836057e-10 8.19836057e-10] [-8.19836057e-10 8.19836057e-10 -8.19836057e-10] [ 8.19836057e-10 -8.19836057e-10 -8.19836057e-10] [ 8.05765831e-33 5.50810886e-10 5.50810886e-10] [ 2.95447472e-32 -5.50810886e-10 5.50810886e-10] [ 1.34294305e-32 5.50810886e-10 -5.50810886e-10] [ 2.14870888e-32 -5.50810886e-10 -5.50810886e-10] [ 5.50810886e-10 2.62834779e-28 5.50810886e-10] [ 5.50810886e-10 -2.62824035e-28 -5.50810886e-10] [-5.50810886e-10 2.62834779e-28 5.50810886e-10] [-5.50810886e-10 -2.62845522e-28 -5.50810886e-10] [ 5.50810886e-10 5.50810886e-10 2.62845522e-28] [-5.50810886e-10 5.50810886e-10 2.62834779e-28] [ 5.50810886e-10 -5.50810886e-10 -2.62834779e-28] [-5.50810886e-10 -5.50810886e-10 -2.62829407e-28] [ 1.07435444e-32 5.50810886e-10 5.50810886e-10] [ 1.94726743e-32 -5.50810886e-10 5.50810886e-10] [ 8.05765831e-33 5.50810886e-10 -5.50810886e-10] [-5.03603645e-33 -5.50810886e-10 -5.50810886e-10] [ 5.50810886e-10 2.62840151e-28 5.50810886e-10] [ 5.50810886e-10 -2.62829407e-28 -5.50810886e-10] [-5.50810886e-10 2.62829449e-28 5.50810886e-10] [-5.50810886e-10 -2.62861302e-28 -5.50810886e-10] [ 5.50810886e-10 5.50810886e-10 2.62850894e-28] [-5.50810886e-10 5.50810886e-10 2.62840151e-28] [ 5.50810886e-10 -5.50810886e-10 -2.62850894e-28] [-5.50810886e-10 -5.50810886e-10 -2.62829407e-28] [-1.22573115e-42 5.50810886e-10 5.50810886e-10] [ 1.61153166e-32 -5.50810886e-10 5.50810886e-10] [-1.27904988e-42 5.50810886e-10 -5.50810886e-10] [ 1.61153166e-32 -5.50810886e-10 -5.50810886e-10] [ 5.50810886e-10 2.62824035e-28 5.50810886e-10] [ 5.50810886e-10 -2.62834779e-28 -5.50810886e-10] [-5.50810886e-10 2.62834779e-28 5.50810886e-10] [-5.50810886e-10 -2.62856266e-28 -5.50810886e-10] [ 5.50810886e-10 5.50810886e-10 2.62834779e-28] [-5.50810886e-10 5.50810886e-10 2.62845522e-28] [ 5.50810886e-10 -5.50810886e-10 -2.62845522e-28] [-5.50810886e-10 -5.50810886e-10 -2.62834779e-28] [-1.07435444e-32 5.50810886e-10 5.50810886e-10] [ 2.68588611e-32 -5.50810886e-10 5.50810886e-10] [ 1.07435444e-32 5.50810886e-10 -5.50810886e-10] [ 1.22573115e-42 -5.50810886e-10 -5.50810886e-10] [ 5.50810886e-10 2.62856266e-28 5.50810886e-10] [ 5.50810886e-10 -2.62824707e-28 -5.50810886e-10] [-5.50810886e-10 2.62835450e-28 5.50810886e-10] [-5.50810886e-10 -2.62845522e-28 -5.50810886e-10] [ 5.50810886e-10 5.50810886e-10 2.62856266e-28] [-5.50810886e-10 5.50810886e-10 2.62845522e-28] [ 5.50810886e-10 -5.50810886e-10 -2.62840151e-28] [-5.50810886e-10 -5.50810886e-10 -2.62818663e-28]] stress = [-2.49196675e-11 -2.49196675e-11 -2.49196675e-11 1.21777725e-30 -6.38456607e-34 -2.63703499e-52] energy per atom = -4.977929153829108 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0