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_Lee_2006_FeC__MO_856956178669_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 16:49:36 -571.655067 1.456611 BFGS: 1 16:49:36 -572.033312 1.452105 BFGS: 2 16:49:36 -572.471205 1.441597 BFGS: 3 16:49:37 -572.669837 1.426516 BFGS: 4 16:49:37 -572.823895 1.406045 BFGS: 5 16:49:37 -572.977721 1.382591 BFGS: 6 16:49:37 -573.136710 1.357591 BFGS: 7 16:49:37 -573.300273 1.331761 BFGS: 8 16:49:38 -573.467151 1.305477 BFGS: 9 16:49:38 -573.636210 1.278952 BFGS: 10 16:49:38 -573.806522 1.252316 BFGS: 11 16:49:39 -573.977325 1.225649 BFGS: 12 16:49:40 -574.147983 1.199005 BFGS: 13 16:49:41 -574.317959 1.172418 BFGS: 14 16:49:41 -574.486792 1.145914 BFGS: 15 16:49:42 -574.654079 1.119508 BFGS: 16 16:49:43 -574.819474 1.093213 BFGS: 17 16:49:43 -574.982672 1.067035 BFGS: 18 16:49:44 -575.143410 1.040980 BFGS: 19 16:49:44 -575.301461 1.015053 BFGS: 20 16:49:45 -575.456628 0.989256 BFGS: 21 16:49:46 -575.608741 0.963589 BFGS: 22 16:49:46 -575.757659 0.938053 BFGS: 23 16:49:47 -575.903258 0.912651 BFGS: 24 16:49:48 -576.045438 0.887381 BFGS: 25 16:49:49 -576.184114 0.862243 BFGS: 26 16:49:51 -576.319215 0.837237 BFGS: 27 16:49:52 -576.450686 0.812364 BFGS: 28 16:49:55 -576.578482 0.787621 BFGS: 29 16:49:58 -576.702566 0.763009 BFGS: 30 16:50:01 -576.822912 0.738528 BFGS: 31 16:50:03 -576.939500 0.714177 BFGS: 32 16:50:06 -577.052317 0.689954 BFGS: 33 16:50:08 -577.161354 0.665861 BFGS: 34 16:50:11 -577.266609 0.641896 BFGS: 35 16:50:14 -577.368081 0.618058 BFGS: 36 16:50:17 -577.465774 0.594347 BFGS: 37 16:50:21 -577.559694 0.570762 BFGS: 38 16:50:24 -577.649851 0.547304 BFGS: 39 16:50:27 -577.736254 0.523971 BFGS: 40 16:50:31 -577.818917 0.500763 BFGS: 41 16:50:34 -577.897853 0.477680 BFGS: 42 16:50:38 -577.973077 0.454720 BFGS: 43 16:50:42 -578.044605 0.431884 BFGS: 44 16:50:46 -578.112455 0.409171 BFGS: 45 16:50:49 -578.176644 0.386580 BFGS: 46 16:50:53 -578.237189 0.364112 BFGS: 47 16:50:56 -578.294111 0.341764 BFGS: 48 16:50:58 -578.347428 0.319538 BFGS: 49 16:51:01 -578.397159 0.297433 BFGS: 50 16:51:04 -578.443324 0.275447 BFGS: 51 16:51:06 -578.485943 0.253582 BFGS: 52 16:51:08 -578.525036 0.231836 BFGS: 53 16:51:10 -578.560624 0.210209 BFGS: 54 16:51:11 -578.592727 0.188701 BFGS: 55 16:51:13 -578.621366 0.167311 BFGS: 56 16:51:15 -578.646561 0.146039 BFGS: 57 16:51:17 -578.668334 0.124885 BFGS: 58 16:51:18 -578.686705 0.103849 BFGS: 59 16:51:19 -578.701695 0.082930 BFGS: 60 16:51:21 -578.713327 0.062142 BFGS: 61 16:51:22 -578.721629 0.041529 BFGS: 62 16:51:23 -578.726638 0.021142 BFGS: 63 16:51:25 -578.728403 0.001039 BFGS: 64 16:51:26 -578.728407 0.000903 BFGS: 65 16:51:28 -578.728408 0.000690 BFGS: 66 16:51:30 -578.728408 0.000169 BFGS: 67 16:51:32 -578.728408 0.000149 BFGS: 68 16:51:34 -578.728408 0.000072 BFGS: 69 16:51:35 -578.728408 0.000023 BFGS: 70 16:51:37 -578.728408 0.000008 BFGS: 71 16:51:39 -578.728408 0.000003 BFGS: 72 16:51:41 -578.728408 0.000003 BFGS: 73 16:51:43 -578.728408 0.000001 BFGS: 74 16:51:44 -578.728408 0.000000 BFGS: 75 16:51:46 -578.728408 0.000000 BFGS: 76 16:51:48 -578.728408 0.000000 Minimization converged after 76 steps. Maximum force component: 2.5700868411914178e-09 eV/Angstrom Maximum stress component: 1.9641976632478827e-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 = [[7.18704440e-01 0.00000000e+00 0.00000000e+00] [2.81295560e-01 2.84692002e-35 0.00000000e+00] [1.00000000e+00 7.18704440e-01 1.84176187e-35] [1.00000000e+00 2.81295560e-01 1.38132140e-35] [1.00000000e+00 6.44616654e-35 7.18704440e-01] [1.00000000e+00 0.00000000e+00 2.81295560e-01] [7.18704440e-01 5.00000000e-01 5.00000000e-01] [2.81295560e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.18704440e-01 5.00000000e-01] [1.00000000e+00 7.81295560e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.18704440e-01] [1.00000000e+00 5.00000000e-01 7.81295560e-01] [2.18704440e-01 0.00000000e+00 5.00000000e-01] [7.81295560e-01 4.60440467e-35 5.00000000e-01] [5.00000000e-01 7.18704440e-01 5.00000000e-01] [5.00000000e-01 2.81295560e-01 5.00000000e-01] [5.00000000e-01 1.38132140e-35 2.18704440e-01] [5.00000000e-01 0.00000000e+00 7.81295560e-01] [2.18704440e-01 5.00000000e-01 0.00000000e+00] [7.81295560e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.18704440e-01 0.00000000e+00] [5.00000000e-01 7.81295560e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.18704440e-01] [5.00000000e-01 5.00000000e-01 2.81295560e-01] [1.00000000e+00 5.81157574e-65 2.90578787e-65] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [3.83642731e-01 3.83642731e-01 3.83642731e-01] [6.16357269e-01 6.16357269e-01 3.83642731e-01] [6.16357269e-01 3.83642731e-01 6.16357269e-01] [3.83642731e-01 6.16357269e-01 6.16357269e-01] [3.83642731e-01 3.83642731e-01 6.16357269e-01] [6.16357269e-01 6.16357269e-01 6.16357269e-01] [3.83642731e-01 6.16357269e-01 3.83642731e-01] [6.16357269e-01 3.83642731e-01 3.83642731e-01] [3.83642731e-01 8.83642731e-01 8.83642731e-01] [6.16357269e-01 1.16357269e-01 8.83642731e-01] [6.16357269e-01 8.83642731e-01 1.16357269e-01] [3.83642731e-01 1.16357269e-01 1.16357269e-01] [3.83642731e-01 8.83642731e-01 1.16357269e-01] [6.16357269e-01 1.16357269e-01 1.16357269e-01] [3.83642731e-01 1.16357269e-01 8.83642731e-01] [6.16357269e-01 8.83642731e-01 8.83642731e-01] [8.83642731e-01 3.83642731e-01 8.83642731e-01] [1.16357269e-01 6.16357269e-01 8.83642731e-01] [1.16357269e-01 3.83642731e-01 1.16357269e-01] [8.83642731e-01 6.16357269e-01 1.16357269e-01] [8.83642731e-01 3.83642731e-01 1.16357269e-01] [1.16357269e-01 6.16357269e-01 1.16357269e-01] [8.83642731e-01 6.16357269e-01 8.83642731e-01] [1.16357269e-01 3.83642731e-01 8.83642731e-01] [8.83642731e-01 8.83642731e-01 3.83642731e-01] [1.16357269e-01 1.16357269e-01 3.83642731e-01] [1.16357269e-01 8.83642731e-01 6.16357269e-01] [8.83642731e-01 1.16357269e-01 6.16357269e-01] [8.83642731e-01 8.83642731e-01 6.16357269e-01] [1.16357269e-01 1.16357269e-01 6.16357269e-01] [8.83642731e-01 1.16357269e-01 3.83642731e-01] [1.16357269e-01 8.83642731e-01 3.83642731e-01] [1.00000000e+00 1.68372805e-01 1.68372805e-01] [1.00000000e+00 8.31627195e-01 1.68372805e-01] [1.00000000e+00 1.68372805e-01 8.31627195e-01] [1.00000000e+00 8.31627195e-01 8.31627195e-01] [1.68372805e-01 9.20880934e-36 1.68372805e-01] [1.68372805e-01 0.00000000e+00 8.31627195e-01] [8.31627195e-01 4.60440467e-36 1.68372805e-01] [8.31627195e-01 0.00000000e+00 8.31627195e-01] [1.68372805e-01 1.68372805e-01 9.20880934e-36] [8.31627195e-01 1.68372805e-01 0.00000000e+00] [1.68372805e-01 8.31627195e-01 0.00000000e+00] [8.31627195e-01 8.31627195e-01 0.00000000e+00] [1.00000000e+00 6.68372805e-01 6.68372805e-01] [1.00000000e+00 3.31627195e-01 6.68372805e-01] [1.00000000e+00 6.68372805e-01 3.31627195e-01] [1.00000000e+00 3.31627195e-01 3.31627195e-01] [1.68372805e-01 5.00000000e-01 6.68372805e-01] [1.68372805e-01 5.00000000e-01 3.31627195e-01] [8.31627195e-01 5.00000000e-01 6.68372805e-01] [8.31627195e-01 5.00000000e-01 3.31627195e-01] [1.68372805e-01 6.68372805e-01 5.00000000e-01] [8.31627195e-01 6.68372805e-01 5.00000000e-01] [1.68372805e-01 3.31627195e-01 5.00000000e-01] [8.31627195e-01 3.31627195e-01 5.00000000e-01] [5.00000000e-01 1.68372805e-01 6.68372805e-01] [5.00000000e-01 8.31627195e-01 6.68372805e-01] [5.00000000e-01 1.68372805e-01 3.31627195e-01] [5.00000000e-01 8.31627195e-01 3.31627195e-01] [6.68372805e-01 0.00000000e+00 6.68372805e-01] [6.68372805e-01 1.84176187e-35 3.31627195e-01] [3.31627195e-01 0.00000000e+00 6.68372805e-01] [3.31627195e-01 1.84176187e-35 3.31627195e-01] [6.68372805e-01 1.68372805e-01 5.00000000e-01] [3.31627195e-01 1.68372805e-01 5.00000000e-01] [6.68372805e-01 8.31627195e-01 5.00000000e-01] [3.31627195e-01 8.31627195e-01 5.00000000e-01] [5.00000000e-01 6.68372805e-01 1.68372805e-01] [5.00000000e-01 3.31627195e-01 1.68372805e-01] [5.00000000e-01 6.68372805e-01 8.31627195e-01] [5.00000000e-01 3.31627195e-01 8.31627195e-01] [6.68372805e-01 5.00000000e-01 1.68372805e-01] [6.68372805e-01 5.00000000e-01 8.31627195e-01] [3.31627195e-01 5.00000000e-01 1.68372805e-01] [3.31627195e-01 5.00000000e-01 8.31627195e-01] [6.68372805e-01 6.68372805e-01 0.00000000e+00] [3.31627195e-01 6.68372805e-01 0.00000000e+00] [6.68372805e-01 3.31627195e-01 2.30220234e-35] [3.31627195e-01 3.31627195e-01 1.38132140e-35]] cellpar = Cell([[10.456997604467894, -1.8702101495390322e-32, -9.35888956603498e-33], [-8.104202262052522e-32, 10.456997604467894, -1.0453464734110713e-18], [8.175504012822012e-33, -1.0453464734111017e-18, 10.456997604467894]]) forces = [[-2.57008684e-09 2.14820745e-32 -2.14820745e-32] [ 2.57008684e-09 -4.59654164e-42 -4.29641489e-32] [ 1.99182446e-41 -2.57008684e-09 2.56878890e-28] [ 8.59282979e-32 2.57008684e-09 -2.56911113e-28] [-2.00934877e-42 2.56921854e-28 -2.57008684e-09] [ 2.00934877e-42 -2.56921854e-28 2.57008684e-09] [-2.57008684e-09 4.59654165e-42 -8.59282979e-32] [ 2.57008684e-09 -4.59654164e-42 -2.30019742e-42] [ 1.99182446e-41 -2.57008684e-09 2.56921854e-28] [-1.99182446e-41 2.57008684e-09 -2.56921854e-28] [-2.00934877e-42 2.56921854e-28 -2.57008684e-09] [ 2.00934877e-42 -2.56921854e-28 2.57008684e-09] [-2.57008684e-09 -4.29641489e-32 2.30019743e-42] [ 2.57008684e-09 -4.59654164e-42 -2.30019742e-42] [ 2.14820745e-32 -2.57008684e-09 2.56921854e-28] [ 3.22231117e-32 2.57008684e-09 -2.56921854e-28] [ 1.07410372e-32 2.56900372e-28 -2.57008684e-09] [ 1.07410372e-32 -2.56921854e-28 2.57008684e-09] [-2.57008684e-09 4.59654165e-42 -5.37051862e-32] [ 2.57008684e-09 -4.59654164e-42 -1.07410372e-32] [ 2.14820745e-32 -2.57008684e-09 2.56889631e-28] [ 1.07410372e-32 2.57008684e-09 -2.56921854e-28] [-2.14820745e-32 2.56921854e-28 -2.57008684e-09] [ 2.00934877e-42 -2.56921854e-28 2.57008684e-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] [-2.36302819e-30 1.39633484e-30 4.97578550e-30] [-7.00852680e-31 -3.62510007e-32 6.71046301e-30] [-1.97635085e-30 1.11706787e-30 -3.24379324e-30] [-2.14820745e-32 -1.67828707e-31 1.22447824e-30] [ 1.18151410e-30 2.51340271e-30 -5.69274973e-30] [ 1.84208789e-30 -1.16070334e-30 -2.72822346e-30] [ 1.46078106e-30 -7.65298903e-31 6.13514621e-30] [ 5.82701270e-31 2.49192064e-30 -1.65479105e-30] [ 1.29405641e-09 1.29405641e-09 1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 -1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 -1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 -1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 1.29405641e-09 -1.29405641e-09] [-1.29405641e-09 -1.29405641e-09 -1.29405641e-09] [ 1.29405641e-09 -1.29405641e-09 1.29405641e-09] [-1.29405641e-09 1.29405641e-09 1.29405641e-09] [-7.12989282e-42 1.02320343e-09 1.02320343e-09] [-2.14820745e-32 -1.02320343e-09 1.02320343e-09] [-2.14820745e-32 1.02320343e-09 -1.02320343e-09] [ 7.12989282e-42 -1.02320343e-09 -1.02320343e-09] [ 1.02320343e-09 -1.02291145e-28 1.02320343e-09] [ 1.02320343e-09 1.02264293e-28 -1.02320343e-09] [-1.02320343e-09 -1.02280404e-28 1.02320343e-09] [-1.02320343e-09 1.02285775e-28 -1.02320343e-09] [ 1.02320343e-09 1.02320343e-09 -1.02291145e-28] [-1.02320343e-09 1.02320343e-09 -1.02301886e-28] [ 1.02320343e-09 -1.02320343e-09 1.02285775e-28] [-1.02320343e-09 -1.02320343e-09 1.02280404e-28] [-7.12989282e-42 1.02320343e-09 1.02320343e-09] [ 8.72981741e-42 -1.02320343e-09 1.02320343e-09] [-2.14820745e-32 1.02320343e-09 -1.02320343e-09] [ 7.12989282e-42 -1.02320343e-09 -1.02320343e-09] [ 1.02320343e-09 -1.02285775e-28 1.02320343e-09] [ 1.02320343e-09 1.02242811e-28 -1.02320343e-09] [-1.02320343e-09 -1.02307257e-28 1.02320343e-09] [-1.02320343e-09 1.02285775e-28 -1.02320343e-09] [ 1.02320343e-09 1.02320343e-09 -1.02285775e-28] [-1.02320343e-09 1.02320343e-09 -1.02328739e-28] [ 1.02320343e-09 -1.02320343e-09 1.02264293e-28] [-1.02320343e-09 -1.02320343e-09 1.02285775e-28] [-5.37051862e-33 1.02320343e-09 1.02320343e-09] [-2.68525930e-33 -1.02320343e-09 1.02320343e-09] [-1.07410372e-32 1.02320343e-09 -1.02320343e-09] [ 7.12989282e-42 -1.02320343e-09 -1.02320343e-09] [ 1.02320343e-09 -1.02280404e-28 1.02320343e-09] [ 1.02320343e-09 1.02242811e-28 -1.02320343e-09] [-1.02320343e-09 -1.02307257e-28 1.02320343e-09] [-1.02320343e-09 1.02285775e-28 -1.02320343e-09] [ 1.02320343e-09 1.02320343e-09 -1.02285775e-28] [-1.02320343e-09 1.02320343e-09 -1.02307257e-28] [ 1.02320343e-09 -1.02320343e-09 1.02285775e-28] [-1.02320343e-09 -1.02320343e-09 1.02285775e-28] [ 5.37051861e-33 1.02320343e-09 1.02320343e-09] [-2.14820745e-32 -1.02320343e-09 1.02320343e-09] [-2.14820745e-32 1.02320343e-09 -1.02320343e-09] [ 7.12989282e-42 -1.02320343e-09 -1.02320343e-09] [ 1.02320343e-09 -1.02285775e-28 1.02320343e-09] [ 1.02320343e-09 1.02264293e-28 -1.02320343e-09] [-1.02320343e-09 -1.02285775e-28 1.02320343e-09] [-1.02320343e-09 1.02285775e-28 -1.02320343e-09] [ 1.02320343e-09 1.02320343e-09 -1.02280404e-28] [-1.02320343e-09 1.02320343e-09 -1.02317998e-28] [ 1.02320343e-09 -1.02320343e-09 1.02269663e-28] [-1.02320343e-09 -1.02320343e-09 1.02285775e-28]] stress = [1.96419766e-11 1.96419766e-11 1.96419766e-11 1.06530007e-28 7.51476119e-35 4.33811442e-52] energy per atom = -4.989038001535447 =============================================== ==== 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 16:52:54 -559.795266 1.892173 BFGS: 1 16:52:56 -560.313848 1.942020 BFGS: 2 16:52:58 -561.219290 1.962177 BFGS: 3 16:53:01 -561.987132 1.942169 BFGS: 4 16:53:03 -562.599830 1.907317 BFGS: 5 16:53:05 -563.086302 1.871935 BFGS: 6 16:53:06 -563.482086 1.837740 BFGS: 7 16:53:07 -563.814923 1.804984 BFGS: 8 16:53:09 -564.105605 1.773845 BFGS: 9 16:53:11 -564.369231 1.744396 BFGS: 10 16:53:12 -564.616462 1.717263 BFGS: 11 16:53:12 -564.854745 1.691928 BFGS: 12 16:53:13 -565.088060 1.667448 BFGS: 13 16:53:14 -565.319170 1.643914 BFGS: 14 16:53:16 -565.549891 1.621328 BFGS: 15 16:53:17 -565.781364 1.599640 BFGS: 16 16:53:18 -566.014272 1.578778 BFGS: 17 16:53:20 -566.248989 1.558664 BFGS: 18 16:53:21 -566.485692 1.539222 BFGS: 19 16:53:21 -566.724430 1.520379 BFGS: 20 16:53:22 -566.965168 1.502074 BFGS: 21 16:53:25 -567.207823 1.484246 BFGS: 22 16:53:27 -567.452277 1.466848 BFGS: 23 16:53:28 -567.698393 1.449833 BFGS: 24 16:53:28 -567.946022 1.433161 BFGS: 25 16:53:29 -568.195006 1.416797 BFGS: 26 16:53:30 -568.445183 1.400709 BFGS: 27 16:53:31 -568.696387 1.384869 BFGS: 28 16:53:32 -568.948452 1.369249 BFGS: 29 16:53:33 -569.201207 1.353825 BFGS: 30 16:53:34 -569.454482 1.338576 BFGS: 31 16:53:36 -569.708105 1.323479 BFGS: 32 16:53:37 -569.961904 1.308517 BFGS: 33 16:53:39 -570.215703 1.293671 BFGS: 34 16:53:41 -570.469328 1.278923 BFGS: 35 16:53:44 -570.722601 1.264257 BFGS: 36 16:53:46 -570.975344 1.249658 BFGS: 37 16:53:47 -571.227378 1.235110 BFGS: 38 16:53:49 -571.478523 1.220599 BFGS: 39 16:53:51 -571.728595 1.206112 BFGS: 40 16:53:52 -571.977413 1.191635 BFGS: 41 16:53:54 -572.224792 1.177155 BFGS: 42 16:53:55 -572.470545 1.162661 BFGS: 43 16:53:57 -572.714486 1.148140 BFGS: 44 16:53:59 -572.956424 1.133580 BFGS: 45 16:54:00 -573.196171 1.118971 BFGS: 46 16:54:02 -573.433532 1.104301 BFGS: 47 16:54:02 -573.668314 1.089561 BFGS: 48 16:54:03 -573.900320 1.074739 BFGS: 49 16:54:05 -574.129350 1.059826 BFGS: 50 16:54:06 -574.355204 1.044812 BFGS: 51 16:54:07 -574.577676 1.029687 BFGS: 52 16:54:07 -574.796559 1.014442 BFGS: 53 16:54:08 -575.011642 0.999068 BFGS: 54 16:54:08 -575.222709 0.983557 BFGS: 55 16:54:09 -575.429543 0.967899 BFGS: 56 16:54:11 -575.631921 0.952086 BFGS: 57 16:54:14 -575.829616 0.936110 BFGS: 58 16:54:15 -576.022398 0.919962 BFGS: 59 16:54:16 -576.210030 0.903636 BFGS: 60 16:54:17 -576.392273 0.887122 BFGS: 61 16:54:19 -576.568884 0.870414 BFGS: 62 16:54:21 -576.738942 0.826070 BFGS: 63 16:54:23 -576.870143 0.662768 BFGS: 64 16:54:25 -576.963548 0.559572 BFGS: 65 16:54:27 -577.034160 0.495048 BFGS: 66 16:54:29 -577.087223 0.555140 BFGS: 67 16:54:30 -577.125995 0.608053 BFGS: 68 16:54:32 -577.153885 0.655259 BFGS: 69 16:54:34 -577.174573 0.698009 BFGS: 70 16:54:36 -577.191126 0.737673 BFGS: 71 16:54:38 -577.205989 0.776271 BFGS: 72 16:54:39 -577.221747 0.815006 BFGS: 73 16:54:41 -577.240352 0.854386 BFGS: 74 16:54:41 -577.253916 0.865898 BFGS: 75 16:54:45 -577.261207 0.850644 BFGS: 76 16:54:47 -577.264204 0.831164 BFGS: 77 16:54:48 -577.265485 0.812518 BFGS: 78 16:54:49 -577.265974 0.803687 BFGS: 79 16:54:50 -577.266431 0.789769 BFGS: 80 16:54:52 -577.266584 0.786627 BFGS: 81 16:54:54 -577.266777 0.785280 BFGS: 82 16:54:56 -577.266872 0.786466 BFGS: 83 16:54:57 -577.267124 0.789541 BFGS: 84 16:54:59 -577.267675 0.793933 BFGS: 85 16:55:02 -577.269196 0.801156 BFGS: 86 16:55:03 -577.273079 0.811303 BFGS: 87 16:55:06 -577.283229 0.824181 BFGS: 88 16:55:09 -577.305439 0.833037 BFGS: 89 16:55:11 -577.338649 0.830140 BFGS: 90 16:55:13 -577.384346 0.815559 BFGS: 91 16:55:13 -577.442340 0.789804 BFGS: 92 16:55:13 -577.511823 0.753245 BFGS: 93 16:55:14 -577.591587 0.706021 BFGS: 94 16:55:14 -577.679906 0.648115 BFGS: 95 16:55:15 -577.774300 0.579464 BFGS: 96 16:55:15 -577.871303 0.500124 BFGS: 97 16:55:16 -577.966308 0.410900 BFGS: 98 16:55:16 -578.053514 0.312367 BFGS: 99 16:55:16 -578.126159 0.206861 BFGS: 100 16:55:17 -578.177852 0.099952 BFGS: 101 16:55:17 -578.206672 0.077346 BFGS: 102 16:55:17 -578.221521 0.068580 BFGS: 103 16:55:18 -578.234763 0.104515 BFGS: 104 16:55:19 -578.247635 0.159555 BFGS: 105 16:55:20 -578.261269 0.212334 BFGS: 106 16:55:20 -578.278819 0.263208 BFGS: 107 16:55:20 -578.300012 0.305768 BFGS: 108 16:55:21 -578.328781 0.304453 BFGS: 109 16:55:21 -578.357487 0.302849 BFGS: 110 16:55:22 -578.386108 0.300564 BFGS: 111 16:55:22 -578.414583 0.297302 BFGS: 112 16:55:23 -578.442817 0.292792 BFGS: 113 16:55:23 -578.470699 0.286773 BFGS: 114 16:55:24 -578.498099 0.278987 BFGS: 115 16:55:25 -578.524873 0.269166 BFGS: 116 16:55:25 -578.550861 0.257011 BFGS: 117 16:55:26 -578.575886 0.242180 BFGS: 118 16:55:26 -578.599746 0.224250 BFGS: 119 16:55:28 -578.622211 0.202661 BFGS: 120 16:55:30 -578.643007 0.176606 BFGS: 121 16:55:32 -578.661799 0.162641 BFGS: 122 16:55:34 -578.678153 0.148888 BFGS: 123 16:55:36 -578.691440 0.129021 BFGS: 124 16:55:37 -578.698888 0.108912 BFGS: 125 16:55:37 -578.704707 0.093977 BFGS: 126 16:55:38 -578.713452 0.070697 BFGS: 127 16:55:39 -578.718408 0.074765 BFGS: 128 16:55:40 -578.721723 0.059012 BFGS: 129 16:55:40 -578.724632 0.033501 BFGS: 130 16:55:41 -578.727229 0.017665 BFGS: 131 16:55:42 -578.728250 0.006573 BFGS: 132 16:55:45 -578.728400 0.002425 BFGS: 133 16:55:46 -578.728408 0.000342 BFGS: 134 16:55:48 -578.728408 0.000017 BFGS: 135 16:55:49 -578.728408 0.000003 BFGS: 136 16:55:51 -578.728408 0.000000 BFGS: 137 16:55:53 -578.728408 0.000000 BFGS: 138 16:55:55 -578.728408 0.000000 Minimization converged after 138 steps. Maximum force component: 5.231810051773863e-09 eV/Angstrom Maximum stress component: 3.891450061987466e-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 = [[7.18704440e-01 0.00000000e+00 3.67595107e-34] [2.81295560e-01 2.68628753e-34 1.62063056e-34] [1.00000000e+00 7.18704440e-01 2.21011424e-34] [1.00000000e+00 2.81295560e-01 1.65758568e-34] [1.00000000e+00 3.31517136e-34 7.18704440e-01] [1.00000000e+00 2.21011424e-34 2.81295560e-01] [7.18704440e-01 5.00000000e-01 5.00000000e-01] [2.81295560e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.18704440e-01 5.00000000e-01] [1.00000000e+00 7.81295560e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.18704440e-01] [1.00000000e+00 5.00000000e-01 7.81295560e-01] [2.18704440e-01 0.00000000e+00 5.00000000e-01] [7.81295560e-01 1.10505712e-34 5.00000000e-01] [5.00000000e-01 7.18704440e-01 5.00000000e-01] [5.00000000e-01 2.81295560e-01 5.00000000e-01] [5.00000000e-01 1.65758568e-34 2.18704440e-01] [5.00000000e-01 4.05187611e-34 7.81295560e-01] [2.18704440e-01 5.00000000e-01 3.68352374e-34] [7.81295560e-01 5.00000000e-01 2.21011424e-34] [5.00000000e-01 2.18704440e-01 0.00000000e+00] [5.00000000e-01 7.81295560e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.18704440e-01] [5.00000000e-01 5.00000000e-01 2.81295560e-01] [1.00000000e+00 4.64926059e-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 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] [3.83642731e-01 3.83642731e-01 3.83642731e-01] [6.16357269e-01 6.16357269e-01 3.83642731e-01] [6.16357269e-01 3.83642731e-01 6.16357269e-01] [3.83642731e-01 6.16357269e-01 6.16357269e-01] [3.83642731e-01 3.83642731e-01 6.16357269e-01] [6.16357269e-01 6.16357269e-01 6.16357269e-01] [3.83642731e-01 6.16357269e-01 3.83642731e-01] [6.16357269e-01 3.83642731e-01 3.83642731e-01] [3.83642731e-01 8.83642731e-01 8.83642731e-01] [6.16357269e-01 1.16357269e-01 8.83642731e-01] [6.16357269e-01 8.83642731e-01 1.16357269e-01] [3.83642731e-01 1.16357269e-01 1.16357269e-01] [3.83642731e-01 8.83642731e-01 1.16357269e-01] [6.16357269e-01 1.16357269e-01 1.16357269e-01] [3.83642731e-01 1.16357269e-01 8.83642731e-01] [6.16357269e-01 8.83642731e-01 8.83642731e-01] [8.83642731e-01 3.83642731e-01 8.83642731e-01] [1.16357269e-01 6.16357269e-01 8.83642731e-01] [1.16357269e-01 3.83642731e-01 1.16357269e-01] [8.83642731e-01 6.16357269e-01 1.16357269e-01] [8.83642731e-01 3.83642731e-01 1.16357269e-01] [1.16357269e-01 6.16357269e-01 1.16357269e-01] [8.83642731e-01 6.16357269e-01 8.83642731e-01] [1.16357269e-01 3.83642731e-01 8.83642731e-01] [8.83642731e-01 8.83642731e-01 3.83642731e-01] [1.16357269e-01 1.16357269e-01 3.83642731e-01] [1.16357269e-01 8.83642731e-01 6.16357269e-01] [8.83642731e-01 1.16357269e-01 6.16357269e-01] [8.83642731e-01 8.83642731e-01 6.16357269e-01] [1.16357269e-01 1.16357269e-01 6.16357269e-01] [8.83642731e-01 1.16357269e-01 3.83642731e-01] [1.16357269e-01 8.83642731e-01 3.83642731e-01] [1.00000000e+00 1.68372805e-01 1.68372805e-01] [1.00000000e+00 8.31627195e-01 1.68372805e-01] [1.00000000e+00 1.68372805e-01 8.31627195e-01] [1.00000000e+00 8.31627195e-01 8.31627195e-01] [1.68372805e-01 0.00000000e+00 1.68372805e-01] [1.68372805e-01 0.00000000e+00 8.31627195e-01] [8.31627195e-01 0.00000000e+00 1.68372805e-01] [8.31627195e-01 0.00000000e+00 8.31627195e-01] [1.68372805e-01 1.68372805e-01 0.00000000e+00] [8.31627195e-01 1.68372805e-01 0.00000000e+00] [1.68372805e-01 8.31627195e-01 0.00000000e+00] [8.31627195e-01 8.31627195e-01 0.00000000e+00] [1.00000000e+00 6.68372805e-01 6.68372805e-01] [1.00000000e+00 3.31627195e-01 6.68372805e-01] [1.00000000e+00 6.68372805e-01 3.31627195e-01] [1.00000000e+00 3.31627195e-01 3.31627195e-01] [1.68372805e-01 5.00000000e-01 6.68372805e-01] [1.68372805e-01 5.00000000e-01 3.31627195e-01] [8.31627195e-01 5.00000000e-01 6.68372805e-01] [8.31627195e-01 5.00000000e-01 3.31627195e-01] [1.68372805e-01 6.68372805e-01 5.00000000e-01] [8.31627195e-01 6.68372805e-01 5.00000000e-01] [1.68372805e-01 3.31627195e-01 5.00000000e-01] [8.31627195e-01 3.31627195e-01 5.00000000e-01] [5.00000000e-01 1.68372805e-01 6.68372805e-01] [5.00000000e-01 8.31627195e-01 6.68372805e-01] [5.00000000e-01 1.68372805e-01 3.31627195e-01] [5.00000000e-01 8.31627195e-01 3.31627195e-01] [6.68372805e-01 0.00000000e+00 6.68372805e-01] [6.68372805e-01 0.00000000e+00 3.31627195e-01] [3.31627195e-01 0.00000000e+00 6.68372805e-01] [3.31627195e-01 0.00000000e+00 3.31627195e-01] [6.68372805e-01 1.68372805e-01 5.00000000e-01] [3.31627195e-01 1.68372805e-01 5.00000000e-01] [6.68372805e-01 8.31627195e-01 5.00000000e-01] [3.31627195e-01 8.31627195e-01 5.00000000e-01] [5.00000000e-01 6.68372805e-01 1.68372805e-01] [5.00000000e-01 3.31627195e-01 1.68372805e-01] [5.00000000e-01 6.68372805e-01 8.31627195e-01] [5.00000000e-01 3.31627195e-01 8.31627195e-01] [6.68372805e-01 5.00000000e-01 1.68372805e-01] [6.68372805e-01 5.00000000e-01 8.31627195e-01] [3.31627195e-01 5.00000000e-01 1.68372805e-01] [3.31627195e-01 5.00000000e-01 8.31627195e-01] [6.68372805e-01 6.68372805e-01 0.00000000e+00] [3.31627195e-01 6.68372805e-01 0.00000000e+00] [6.68372805e-01 3.31627195e-01 0.00000000e+00] [3.31627195e-01 3.31627195e-01 0.00000000e+00]] cellpar = Cell([[10.456997604554601, -1.274662121376615e-31, 1.7124703329915486e-32], [-9.204223976323165e-32, 10.456997604554601, 3.883625466229742e-18], [-2.2749861342658826e-32, 3.883625466229786e-18, 10.456997604554601]]) forces = [[ 5.23181005e-09 -5.10199269e-32 -4.56494082e-32] [-5.23181005e-09 -4.02788896e-32 -4.29641489e-32] [-1.07410373e-32 5.23181005e-09 1.94301028e-27] [-2.14820744e-32 -5.23181005e-09 -1.94304250e-27] [-6.44462234e-32 1.94301565e-27 5.23181005e-09] [ 3.22231117e-32 -1.94308546e-27 -5.23181005e-09] [ 5.23181005e-09 -8.59282979e-32 -5.37051862e-32] [-5.23181005e-09 -4.29641489e-32 -2.14820745e-32] [-2.14820745e-32 5.23181005e-09 1.94300490e-27] [ 2.14820745e-32 -5.23181005e-09 -1.94304250e-27] [-1.13821345e-41 1.94303176e-27 5.23181005e-09] [ 1.07410372e-32 -1.94306398e-27 -5.23181005e-09] [ 5.23181005e-09 -8.59282979e-32 -3.22231117e-32] [-5.23181005e-09 -4.29641489e-32 -4.29641489e-32] [-2.68525931e-32 5.23181005e-09 1.94301028e-27] [ 2.14820745e-32 -5.23181005e-09 -1.94303176e-27] [-8.05577794e-33 1.94302639e-27 5.23181005e-09] [ 4.56494083e-32 -1.94306935e-27 -5.23181005e-09] [ 5.23181005e-09 -5.37051862e-32 -4.16215193e-32] [-5.23181005e-09 -3.22231116e-32 -2.14820745e-32] [-1.34262970e-33 5.23181005e-09 1.94300953e-27] [-2.14820744e-32 -5.23181005e-09 -1.94304250e-27] [-2.01394448e-32 1.94302102e-27 5.23181005e-09] [ 3.22231117e-32 -1.94308546e-27 -5.23181005e-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] [-4.03863000e-30 1.22018183e-29 -4.81735520e-30] [ 5.97201670e-30 -9.54341158e-30 2.98063783e-30] [-1.47152210e-30 1.10847504e-29 -4.98384128e-30] [ 6.27276575e-30 -9.74212077e-30 -2.32006404e-30] [-5.15569787e-31 6.44462234e-30 -3.17934702e-30] [ 4.58642290e-30 -7.57243125e-30 6.87426383e-31] [ 7.56169021e-30 -5.84312426e-30 8.99024817e-30] [-2.26635886e-30 5.84312426e-30 7.09982561e-30] [-3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 -3.73316728e-09 3.73316728e-09] [ 3.73316728e-09 3.73316728e-09 3.73316728e-09] [-3.73316728e-09 3.73316728e-09 -3.73316728e-09] [ 3.73316728e-09 -3.73316728e-09 -3.73316728e-09] [-2.68525931e-32 -2.76926496e-09 -2.76926496e-09] [-4.56494083e-32 2.76926496e-09 -2.76926496e-09] [-3.22231117e-32 -2.76926496e-09 2.76926496e-09] [-2.14820745e-32 2.76926496e-09 2.76926496e-09] [-2.76926496e-09 -1.02852058e-27 -2.76926496e-09] [-2.76926496e-09 1.02845613e-27 2.76926496e-09] [ 2.76926496e-09 -1.02845613e-27 -2.76926496e-09] [ 2.76926496e-09 1.02845613e-27 2.76926496e-09] [-2.76926496e-09 -2.76926496e-09 -1.02849910e-27] [ 2.76926496e-09 -2.76926496e-09 -1.02852058e-27] [-2.76926496e-09 2.76926496e-09 1.02844539e-27] [ 2.76926496e-09 2.76926496e-09 1.02845613e-27] [-4.83346675e-32 -2.76926496e-09 -2.76926496e-09] [-1.34262966e-32 2.76926496e-09 -2.76926496e-09] [-2.14820745e-32 -2.76926496e-09 2.76926496e-09] [-2.68525931e-32 2.76926496e-09 2.76926496e-09] [-2.76926496e-09 -1.02850984e-27 -2.76926496e-09] [-2.76926496e-09 1.02844539e-27 2.76926496e-09] [ 2.76926496e-09 -1.02849910e-27 -2.76926496e-09] [ 2.76926496e-09 1.02845613e-27 2.76926496e-09] [-2.76926496e-09 -2.76926496e-09 -1.02853132e-27] [ 2.76926496e-09 -2.76926496e-09 -1.02848835e-27] [-2.76926496e-09 2.76926496e-09 1.02844539e-27] [ 2.76926496e-09 2.76926496e-09 1.02845613e-27] [-4.29641489e-32 -2.76926496e-09 -2.76926496e-09] [-2.14820745e-32 2.76926496e-09 -2.76926496e-09] [-2.14820745e-32 -2.76926496e-09 2.76926496e-09] [-2.14820745e-32 2.76926496e-09 2.76926496e-09] [-2.76926496e-09 -1.02849910e-27 -2.76926496e-09] [-2.76926496e-09 1.02843465e-27 2.76926496e-09] [ 2.76926496e-09 -1.02849910e-27 -2.76926496e-09] [ 2.76926496e-09 1.02849910e-27 2.76926496e-09] [-2.76926496e-09 -2.76926496e-09 -1.02850984e-27] [ 2.76926496e-09 -2.76926496e-09 -1.02850984e-27] [-2.76926496e-09 2.76926496e-09 1.02844539e-27] [ 2.76926496e-09 2.76926496e-09 1.02845613e-27] [-2.14820744e-32 -2.76926496e-09 -2.76926496e-09] [-4.29641490e-32 2.76926496e-09 -2.76926496e-09] [-2.14820745e-32 -2.76926496e-09 2.76926496e-09] [-2.14820745e-32 2.76926496e-09 2.76926496e-09] [-2.76926496e-09 -1.02851521e-27 -2.76926496e-09] [-2.76926496e-09 1.02849910e-27 2.76926496e-09] [ 2.76926496e-09 -1.02846419e-27 -2.76926496e-09] [ 2.76926496e-09 1.02846150e-27 2.76926496e-09] [-2.76926496e-09 -2.76926496e-09 -1.02852058e-27] [ 2.76926496e-09 -2.76926496e-09 -1.02849910e-27] [-2.76926496e-09 2.76926496e-09 1.02841317e-27] [ 2.76926496e-09 2.76926496e-09 1.02845613e-27]] stress = [-3.89145006e-11 -3.89145006e-11 -3.89145006e-11 4.36921116e-28 4.69672574e-36 -9.62078937e-54] energy per atom = -4.9890380015353335 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0