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 20:54:45 -571.655067 1.456611 BFGS: 1 20:54:45 -572.033312 1.452105 BFGS: 2 20:54:45 -572.471205 1.441597 BFGS: 3 20:54:45 -572.669837 1.426516 BFGS: 4 20:54:46 -572.823895 1.406045 BFGS: 5 20:54:46 -572.977721 1.382591 BFGS: 6 20:54:46 -573.136710 1.357591 BFGS: 7 20:54:46 -573.300273 1.331761 BFGS: 8 20:54:46 -573.467151 1.305477 BFGS: 9 20:54:46 -573.636210 1.278952 BFGS: 10 20:54:46 -573.806522 1.252316 BFGS: 11 20:54:46 -573.977325 1.225649 BFGS: 12 20:54:46 -574.147983 1.199005 BFGS: 13 20:54:46 -574.317959 1.172418 BFGS: 14 20:54:46 -574.486792 1.145914 BFGS: 15 20:54:47 -574.654079 1.119508 BFGS: 16 20:54:47 -574.819474 1.093213 BFGS: 17 20:54:47 -574.982672 1.067035 BFGS: 18 20:54:47 -575.143410 1.040980 BFGS: 19 20:54:47 -575.301461 1.015053 BFGS: 20 20:54:47 -575.456628 0.989256 BFGS: 21 20:54:47 -575.608741 0.963589 BFGS: 22 20:54:47 -575.757659 0.938053 BFGS: 23 20:54:47 -575.903258 0.912651 BFGS: 24 20:54:47 -576.045438 0.887381 BFGS: 25 20:54:48 -576.184114 0.862243 BFGS: 26 20:54:48 -576.319215 0.837237 BFGS: 27 20:54:48 -576.450686 0.812364 BFGS: 28 20:54:48 -576.578482 0.787621 BFGS: 29 20:54:48 -576.702566 0.763009 BFGS: 30 20:54:48 -576.822912 0.738528 BFGS: 31 20:54:48 -576.939500 0.714177 BFGS: 32 20:54:48 -577.052317 0.689954 BFGS: 33 20:54:48 -577.161354 0.665861 BFGS: 34 20:54:48 -577.266609 0.641896 BFGS: 35 20:54:48 -577.368081 0.618058 BFGS: 36 20:54:49 -577.465774 0.594347 BFGS: 37 20:54:49 -577.559694 0.570762 BFGS: 38 20:54:49 -577.649851 0.547304 BFGS: 39 20:54:49 -577.736254 0.523971 BFGS: 40 20:54:49 -577.818917 0.500763 BFGS: 41 20:54:49 -577.897853 0.477680 BFGS: 42 20:54:49 -577.973077 0.454720 BFGS: 43 20:54:49 -578.044605 0.431884 BFGS: 44 20:54:49 -578.112455 0.409171 BFGS: 45 20:54:49 -578.176644 0.386580 BFGS: 46 20:54:49 -578.237189 0.364112 BFGS: 47 20:54:50 -578.294111 0.341764 BFGS: 48 20:54:50 -578.347428 0.319538 BFGS: 49 20:54:50 -578.397159 0.297433 BFGS: 50 20:54:50 -578.443324 0.275447 BFGS: 51 20:54:50 -578.485943 0.253582 BFGS: 52 20:54:50 -578.525036 0.231836 BFGS: 53 20:54:50 -578.560624 0.210209 BFGS: 54 20:54:50 -578.592727 0.188701 BFGS: 55 20:54:50 -578.621366 0.167311 BFGS: 56 20:54:50 -578.646561 0.146039 BFGS: 57 20:54:50 -578.668334 0.124885 BFGS: 58 20:54:51 -578.686705 0.103849 BFGS: 59 20:54:51 -578.701695 0.082930 BFGS: 60 20:54:51 -578.713327 0.062142 BFGS: 61 20:54:51 -578.721629 0.041529 BFGS: 62 20:54:51 -578.726638 0.021142 BFGS: 63 20:54:51 -578.728403 0.001039 BFGS: 64 20:54:51 -578.728407 0.000903 BFGS: 65 20:54:51 -578.728408 0.000690 BFGS: 66 20:54:51 -578.728408 0.000169 BFGS: 67 20:54:51 -578.728408 0.000149 BFGS: 68 20:54:52 -578.728408 0.000072 BFGS: 69 20:54:52 -578.728408 0.000023 BFGS: 70 20:54:52 -578.728408 0.000008 BFGS: 71 20:54:52 -578.728408 0.000003 BFGS: 72 20:54:52 -578.728408 0.000003 BFGS: 73 20:54:52 -578.728408 0.000001 BFGS: 74 20:54:52 -578.728408 0.000000 BFGS: 75 20:54:52 -578.728408 0.000000 BFGS: 76 20:54:52 -578.728408 0.000000 Minimization converged after 76 steps. Maximum force component: 2.570081224644691e-09 eV/Angstrom Maximum stress component: 1.9642010291484964e-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 3.39060391e-35 8.82024082e-37] [1.00000000e+00 7.18704440e-01 0.00000000e+00] [1.00000000e+00 2.81295560e-01 1.84176187e-35] [1.00000000e+00 0.00000000e+00 7.18704440e-01] [1.00000000e+00 2.76264280e-35 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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.18704440e-01 5.00000000e-01] [5.00000000e-01 2.81295560e-01 5.00000000e-01] [5.00000000e-01 2.76264280e-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 3.48694544e-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 7.82748794e-35 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 1.47340949e-34] [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 1.84176187e-35 6.68372805e-01] [6.68372805e-01 0.00000000e+00 3.31627195e-01] [3.31627195e-01 1.28923331e-34 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 5.52528560e-35] [3.31627195e-01 6.68372805e-01 1.84176187e-35] [6.68372805e-01 3.31627195e-01 0.00000000e+00] [3.31627195e-01 3.31627195e-01 9.20880934e-36]] cellpar = Cell([[10.456997604467894, -1.0768799902062287e-31, -8.3775780310092e-32], [-1.7154577471050057e-31, 10.456997604467894, 2.2300813112103127e-18], [2.91008340844583e-32, 2.2300813112102326e-18, 10.456997604467894]]) forces = [[-2.57008122e-09 2.14820745e-32 2.14820745e-32] [ 2.57008122e-09 -4.83346676e-32 2.14820744e-32] [ 2.14820745e-32 -2.57008122e-09 -5.48079447e-28] [ 8.59282978e-32 2.57008122e-09 5.48122412e-28] [ 1.07410372e-31 -5.48100930e-28 -2.57008122e-09] [ 4.29641489e-32 5.48143894e-28 2.57008122e-09] [-2.57008122e-09 2.64671481e-41 2.14820745e-32] [ 2.57008122e-09 -2.64671481e-41 6.44462234e-32] [ 2.14820745e-32 -2.57008122e-09 -5.48079447e-28] [ 1.50374521e-31 2.57008122e-09 5.48036483e-28] [ 4.29641489e-32 -5.48079447e-28 -2.57008122e-09] [ 7.15229267e-42 5.48165376e-28 2.57008122e-09] [-2.57008122e-09 -2.14820744e-32 2.05900937e-41] [ 2.57008122e-09 -2.14820745e-32 4.29641489e-32] [ 4.21618701e-41 -2.57008122e-09 -5.48100930e-28] [ 5.37051861e-32 2.57008122e-09 5.48143894e-28] [ 6.44462234e-32 -5.48090189e-28 -2.57008122e-09] [ 7.15229267e-42 5.48154635e-28 2.57008122e-09] [-2.57008122e-09 2.64671481e-41 5.37051862e-32] [ 2.57008122e-09 -2.64671481e-41 4.29641489e-32] [ 2.14820745e-32 -2.57008122e-09 -5.48057965e-28] [ 7.51872606e-32 2.57008122e-09 5.48122412e-28] [ 3.22231117e-32 -5.48100930e-28 -2.57008122e-09] [ 3.22231117e-32 5.48143894e-28 2.57008122e-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] [ 1.28892447e-31 7.08908457e-31 -6.71314827e-32] [ 5.37051862e-33 -9.82804907e-31 -8.25717237e-32] [-8.19004089e-32 7.19649495e-31 4.18900452e-31] [-3.22231117e-32 -8.26388552e-31 9.02247128e-31] [-1.18151410e-31 1.35337069e-30 5.90757048e-31] [ 8.86135572e-32 -8.83114655e-31 -5.90757048e-32] [ 1.82597633e-31 -8.47199312e-31 -2.18848634e-31] [-1.71856596e-31 1.21373721e-30 -7.30390532e-31] [ 1.29405912e-09 1.29405912e-09 1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 -1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 -1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 -1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 1.29405912e-09 -1.29405912e-09] [-1.29405912e-09 -1.29405912e-09 -1.29405912e-09] [ 1.29405912e-09 -1.29405912e-09 1.29405912e-09] [-1.29405912e-09 1.29405912e-09 1.29405912e-09] [-1.39380719e-41 1.02320507e-09 1.02320507e-09] [ 1.96330375e-41 -1.02320507e-09 1.02320507e-09] [-1.96330375e-41 1.02320507e-09 -1.02320507e-09] [ 1.39380719e-41 -1.02320507e-09 -1.02320507e-09] [ 1.02320507e-09 2.18200796e-28 1.02320507e-09] [ 1.02320507e-09 -2.18206837e-28 -1.02320507e-09] [-1.02320507e-09 2.18205495e-28 1.02320507e-09] [-1.02320507e-09 -2.18209523e-28 -1.02320507e-09] [ 1.02320507e-09 1.02320507e-09 2.18200124e-28] [-1.02320507e-09 1.02320507e-09 2.18217578e-28] [ 1.02320507e-09 -1.02320507e-09 -2.18216236e-28] [-1.02320507e-09 -1.02320507e-09 -2.18210865e-28] [ 1.07410372e-32 1.02320507e-09 1.02320507e-09] [ 5.37051864e-33 -1.02320507e-09 1.02320507e-09] [-5.37051864e-33 1.02320507e-09 -1.02320507e-09] [ 1.39380719e-41 -1.02320507e-09 -1.02320507e-09] [ 1.02320507e-09 2.18205495e-28 1.02320507e-09] [ 1.02320507e-09 -2.18205495e-28 -1.02320507e-09] [-1.02320507e-09 2.18205495e-28 1.02320507e-09] [-1.02320507e-09 -2.18210865e-28 -1.02320507e-09] [ 1.02320507e-09 1.02320507e-09 2.18208180e-28] [-1.02320507e-09 1.02320507e-09 2.18216236e-28] [ 1.02320507e-09 -1.02320507e-09 -2.18216236e-28] [-1.02320507e-09 -1.02320507e-09 -2.18209523e-28] [-2.68525932e-33 1.02320507e-09 1.02320507e-09] [-2.68525929e-33 -1.02320507e-09 1.02320507e-09] [ 6.71314808e-34 1.02320507e-09 -1.02320507e-09] [-1.34262964e-33 -1.02320507e-09 -1.02320507e-09] [ 1.02320507e-09 2.18207844e-28 1.02320507e-09] [ 1.02320507e-09 -2.18213550e-28 -1.02320507e-09] [-1.02320507e-09 2.18212879e-28 1.02320507e-09] [-1.02320507e-09 -2.18212208e-28 -1.02320507e-09] [ 1.02320507e-09 1.02320507e-09 2.18202138e-28] [-1.02320507e-09 1.02320507e-09 2.18211872e-28] [ 1.02320507e-09 -1.02320507e-09 -2.18210865e-28] [-1.02320507e-09 -1.02320507e-09 -2.18212208e-28] [ 4.53137507e-33 1.02320507e-09 1.02320507e-09] [ 1.34262967e-33 -1.02320507e-09 1.02320507e-09] [-2.01394450e-33 1.02320507e-09 -1.02320507e-09] [-1.34262964e-33 -1.02320507e-09 -1.02320507e-09] [ 1.02320507e-09 2.18205495e-28 1.02320507e-09] [ 1.02320507e-09 -2.18210865e-28 -1.02320507e-09] [-1.02320507e-09 2.18210865e-28 1.02320507e-09] [-1.02320507e-09 -2.18210865e-28 -1.02320507e-09] [ 1.02320507e-09 1.02320507e-09 2.18208180e-28] [-1.02320507e-09 1.02320507e-09 2.18212208e-28] [ 1.02320507e-09 -1.02320507e-09 -2.18212208e-28] [-1.02320507e-09 -1.02320507e-09 -2.18212208e-28]] stress = [ 1.96420103e-11 1.96420103e-11 1.96420103e-11 -8.64036028e-28 -3.75738059e-35 1.77738581e-51] energy per atom = -4.9890380015354285 =============================================== ==== 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 20:55:14 -559.795266 1.892173 BFGS: 1 20:55:14 -560.313848 1.942020 BFGS: 2 20:55:14 -561.219290 1.962177 BFGS: 3 20:55:14 -561.987132 1.942169 BFGS: 4 20:55:14 -562.599830 1.907317 BFGS: 5 20:55:14 -563.086302 1.871935 BFGS: 6 20:55:14 -563.482086 1.837740 BFGS: 7 20:55:14 -563.814923 1.804984 BFGS: 8 20:55:15 -564.105605 1.773845 BFGS: 9 20:55:15 -564.369231 1.744396 BFGS: 10 20:55:15 -564.616462 1.717263 BFGS: 11 20:55:15 -564.854745 1.691928 BFGS: 12 20:55:15 -565.088060 1.667448 BFGS: 13 20:55:15 -565.319170 1.643914 BFGS: 14 20:55:15 -565.549891 1.621328 BFGS: 15 20:55:15 -565.781364 1.599640 BFGS: 16 20:55:15 -566.014272 1.578778 BFGS: 17 20:55:15 -566.248989 1.558664 BFGS: 18 20:55:16 -566.485692 1.539222 BFGS: 19 20:55:16 -566.724430 1.520379 BFGS: 20 20:55:16 -566.965168 1.502074 BFGS: 21 20:55:16 -567.207823 1.484246 BFGS: 22 20:55:16 -567.452277 1.466848 BFGS: 23 20:55:16 -567.698393 1.449833 BFGS: 24 20:55:16 -567.946022 1.433161 BFGS: 25 20:55:16 -568.195006 1.416797 BFGS: 26 20:55:16 -568.445183 1.400709 BFGS: 27 20:55:16 -568.696387 1.384869 BFGS: 28 20:55:16 -568.948452 1.369249 BFGS: 29 20:55:17 -569.201207 1.353825 BFGS: 30 20:55:17 -569.454482 1.338576 BFGS: 31 20:55:17 -569.708105 1.323479 BFGS: 32 20:55:17 -569.961904 1.308517 BFGS: 33 20:55:17 -570.215703 1.293671 BFGS: 34 20:55:17 -570.469328 1.278923 BFGS: 35 20:55:17 -570.722601 1.264257 BFGS: 36 20:55:17 -570.975344 1.249658 BFGS: 37 20:55:17 -571.227378 1.235110 BFGS: 38 20:55:17 -571.478523 1.220599 BFGS: 39 20:55:17 -571.728595 1.206112 BFGS: 40 20:55:18 -571.977413 1.191635 BFGS: 41 20:55:18 -572.224792 1.177155 BFGS: 42 20:55:18 -572.470545 1.162661 BFGS: 43 20:55:18 -572.714486 1.148140 BFGS: 44 20:55:18 -572.956424 1.133580 BFGS: 45 20:55:18 -573.196171 1.118971 BFGS: 46 20:55:18 -573.433532 1.104301 BFGS: 47 20:55:18 -573.668314 1.089561 BFGS: 48 20:55:18 -573.900320 1.074739 BFGS: 49 20:55:18 -574.129350 1.059826 BFGS: 50 20:55:18 -574.355204 1.044812 BFGS: 51 20:55:18 -574.577676 1.029687 BFGS: 52 20:55:19 -574.796559 1.014442 BFGS: 53 20:55:19 -575.011642 0.999068 BFGS: 54 20:55:19 -575.222709 0.983557 BFGS: 55 20:55:19 -575.429543 0.967899 BFGS: 56 20:55:19 -575.631921 0.952086 BFGS: 57 20:55:19 -575.829616 0.936110 BFGS: 58 20:55:19 -576.022398 0.919962 BFGS: 59 20:55:19 -576.210030 0.903636 BFGS: 60 20:55:19 -576.392273 0.887122 BFGS: 61 20:55:19 -576.568884 0.870414 BFGS: 62 20:55:20 -576.738942 0.826070 BFGS: 63 20:55:20 -576.870143 0.662768 BFGS: 64 20:55:20 -576.963548 0.559572 BFGS: 65 20:55:20 -577.034160 0.495048 BFGS: 66 20:55:20 -577.087223 0.555140 BFGS: 67 20:55:20 -577.125995 0.608053 BFGS: 68 20:55:20 -577.153885 0.655259 BFGS: 69 20:55:20 -577.174573 0.698009 BFGS: 70 20:55:20 -577.191126 0.737673 BFGS: 71 20:55:20 -577.205989 0.776271 BFGS: 72 20:55:20 -577.221747 0.815006 BFGS: 73 20:55:20 -577.240352 0.854386 BFGS: 74 20:55:21 -577.253916 0.865898 BFGS: 75 20:55:21 -577.261207 0.850644 BFGS: 76 20:55:21 -577.264204 0.831164 BFGS: 77 20:55:21 -577.265485 0.812518 BFGS: 78 20:55:21 -577.265974 0.803687 BFGS: 79 20:55:21 -577.266431 0.789769 BFGS: 80 20:55:21 -577.266584 0.786627 BFGS: 81 20:55:21 -577.266777 0.785280 BFGS: 82 20:55:21 -577.266872 0.786466 BFGS: 83 20:55:21 -577.267124 0.789541 BFGS: 84 20:55:21 -577.267675 0.793933 BFGS: 85 20:55:22 -577.269196 0.801156 BFGS: 86 20:55:22 -577.273079 0.811303 BFGS: 87 20:55:22 -577.283229 0.824181 BFGS: 88 20:55:22 -577.305439 0.833037 BFGS: 89 20:55:22 -577.338649 0.830140 BFGS: 90 20:55:22 -577.384346 0.815559 BFGS: 91 20:55:22 -577.442340 0.789804 BFGS: 92 20:55:22 -577.511823 0.753245 BFGS: 93 20:55:22 -577.591587 0.706021 BFGS: 94 20:55:22 -577.679906 0.648115 BFGS: 95 20:55:22 -577.774300 0.579464 BFGS: 96 20:55:23 -577.871303 0.500124 BFGS: 97 20:55:23 -577.966308 0.410900 BFGS: 98 20:55:23 -578.053514 0.312367 BFGS: 99 20:55:23 -578.126159 0.206861 BFGS: 100 20:55:23 -578.177852 0.099952 BFGS: 101 20:55:23 -578.206672 0.077346 BFGS: 102 20:55:23 -578.221521 0.068580 BFGS: 103 20:55:23 -578.234763 0.104515 BFGS: 104 20:55:23 -578.247635 0.159555 BFGS: 105 20:55:23 -578.261269 0.212334 BFGS: 106 20:55:23 -578.278819 0.263208 BFGS: 107 20:55:24 -578.300012 0.305768 BFGS: 108 20:55:24 -578.328781 0.304453 BFGS: 109 20:55:24 -578.357487 0.302849 BFGS: 110 20:55:24 -578.386109 0.300565 BFGS: 111 20:55:24 -578.414583 0.297304 BFGS: 112 20:55:24 -578.442818 0.292795 BFGS: 113 20:55:24 -578.470701 0.286777 BFGS: 114 20:55:24 -578.498102 0.278992 BFGS: 115 20:55:24 -578.524877 0.269172 BFGS: 116 20:55:24 -578.550866 0.257019 BFGS: 117 20:55:24 -578.575893 0.242190 BFGS: 118 20:55:25 -578.599755 0.224261 BFGS: 119 20:55:25 -578.622221 0.202674 BFGS: 120 20:55:25 -578.643019 0.176620 BFGS: 121 20:55:25 -578.661813 0.162608 BFGS: 122 20:55:25 -578.678169 0.148850 BFGS: 123 20:55:25 -578.691458 0.128975 BFGS: 124 20:55:25 -578.698907 0.108859 BFGS: 125 20:55:25 -578.704725 0.093924 BFGS: 126 20:55:25 -578.713468 0.070664 BFGS: 127 20:55:25 -578.718422 0.074727 BFGS: 128 20:55:25 -578.721732 0.058977 BFGS: 129 20:55:25 -578.724638 0.033472 BFGS: 130 20:55:26 -578.727232 0.017653 BFGS: 131 20:55:26 -578.728251 0.006567 BFGS: 132 20:55:26 -578.728400 0.002422 BFGS: 133 20:55:26 -578.728408 0.000341 BFGS: 134 20:55:26 -578.728408 0.000017 BFGS: 135 20:55:26 -578.728408 0.000003 BFGS: 136 20:55:26 -578.728408 0.000000 BFGS: 137 20:55:26 -578.728408 0.000000 BFGS: 138 20:55:26 -578.728408 0.000000 Minimization converged after 138 steps. Maximum force component: 5.224573957066123e-09 eV/Angstrom Maximum stress component: 3.8835267319329036e-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 1.97342354e-34] [2.81295560e-01 5.52571002e-34 6.03178115e-34] [1.00000000e+00 7.18704440e-01 0.00000000e+00] [1.00000000e+00 2.81295560e-01 6.81451891e-34] [1.00000000e+00 0.00000000e+00 7.18704440e-01] [1.00000000e+00 1.19254081e-33 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-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 2.31371335e-34 2.18704440e-01] [5.00000000e-01 8.97858911e-34 7.81295560e-01] [2.18704440e-01 5.00000000e-01 1.38132140e-35] [7.81295560e-01 5.00000000e-01 7.55122366e-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 5.81157574e-64 1.16231515e-63] [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 4.14396420e-35 1.68372805e-01] [1.68372805e-01 6.76847487e-34 8.31627195e-01] [8.31627195e-01 6.90660701e-35 1.68372805e-01] [8.31627195e-01 7.78144389e-34 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 4.00583206e-34] [8.31627195e-01 8.31627195e-01 4.78858086e-34] [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 1.15110117e-34 6.68372805e-01] [3.31627195e-01 1.10505712e-34 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([[10.4569976045545, -1.238895176825523e-31, -2.444317717583608e-31], [-6.291168324212487e-32, 10.4569976045545, 4.725898645537946e-19], [8.225685662821648e-33, 4.7258986455348e-19, 10.4569976045545]]) forces = [[ 5.22457396e-09 -6.18982592e-41 -4.29641491e-32] [-5.22457396e-09 -4.29641489e-32 4.29641491e-32] [-4.29641490e-32 5.22457396e-09 2.36117554e-28] [ 4.29641490e-32 -5.22457396e-09 -2.36160518e-28] [ 4.10975547e-42 2.36074590e-28 5.22457396e-09] [-4.29641489e-32 -2.36074590e-28 -5.22457396e-09] [ 5.22457396e-09 -6.18982591e-41 -1.22124143e-40] [-5.22457396e-09 -4.29641489e-32 4.29641491e-32] [-3.14322289e-41 5.22457396e-09 2.36117554e-28] [ 4.29641490e-32 -5.22457396e-09 -2.36160518e-28] [ 4.10975547e-42 2.36117554e-28 5.22457396e-09] [-4.29641489e-32 -2.36074590e-28 -5.22457396e-09] [ 5.22457396e-09 -6.18982592e-41 -4.29641491e-32] [-5.22457396e-09 -4.29641489e-32 4.29641491e-32] [-3.14322289e-41 5.22457396e-09 2.36117554e-28] [ 4.29641490e-32 -5.22457396e-09 -2.36160518e-28] [ 4.10975547e-42 2.36117554e-28 5.22457396e-09] [-4.29641489e-32 -2.36074590e-28 -5.22457396e-09] [ 5.22457396e-09 -6.18982591e-41 -1.22124143e-40] [-5.22457396e-09 -4.29641489e-32 4.29641491e-32] [-4.29641490e-32 5.22457396e-09 2.36117554e-28] [ 4.29641490e-32 -5.22457396e-09 -2.36160518e-28] [ 4.10975547e-42 2.36074590e-28 5.22457396e-09] [-4.29641489e-32 -2.36074590e-28 -5.22457396e-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] [-4.72605638e-30 -5.41348277e-30 -8.80765053e-31] [ 3.13101235e-30 6.53055064e-30 1.20944079e-29] [-4.87643090e-30 -5.15569787e-30 2.14820745e-30] [ 4.64012809e-30 1.00482403e-29 -4.55419979e-30] [ 4.21048660e-30 -2.92156213e-30 -3.69491681e-30] [ 1.45004003e-30 2.00320344e-30 -8.24911660e-30] [ 2.06227915e-30 3.07730717e-30 1.50374521e-30] [ 3.30018369e-30 -6.70240723e-30 1.03597304e-29] [-3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 -3.72752471e-09 3.72752471e-09] [ 3.72752471e-09 3.72752471e-09 3.72752471e-09] [-3.72752471e-09 3.72752471e-09 -3.72752471e-09] [ 3.72752471e-09 -3.72752471e-09 -3.72752471e-09] [-4.29641489e-32 -2.76820489e-09 -2.76820489e-09] [-4.29641490e-32 2.76820489e-09 -2.76820489e-09] [ 1.88316780e-41 -2.76820489e-09 2.76820489e-09] [-1.44766262e-41 2.76820489e-09 2.76820489e-09] [-2.76820489e-09 -1.25105276e-28 -2.76820489e-09] [-2.76820489e-09 1.25083794e-28 2.76820489e-09] [ 2.76820489e-09 -1.25040830e-28 -2.76820489e-09] [ 2.76820489e-09 1.25105276e-28 2.76820489e-09] [-2.76820489e-09 -2.76820489e-09 -1.25126758e-28] [ 2.76820489e-09 -2.76820489e-09 -1.25062312e-28] [-2.76820489e-09 2.76820489e-09 1.25062312e-28] [ 2.76820489e-09 2.76820489e-09 1.25126758e-28] [ 1.44766262e-41 -2.76820489e-09 -2.76820489e-09] [-4.29641490e-32 2.76820489e-09 -2.76820489e-09] [-8.59282979e-32 -2.76820489e-09 2.76820489e-09] [ 4.29641489e-32 2.76820489e-09 2.76820489e-09] [-2.76820489e-09 -1.25105276e-28 -2.76820489e-09] [-2.76820489e-09 1.25148240e-28 2.76820489e-09] [ 2.76820489e-09 -1.25062312e-28 -2.76820489e-09] [ 2.76820489e-09 1.25105276e-28 2.76820489e-09] [-2.76820489e-09 -2.76820489e-09 -1.25148240e-28] [ 2.76820489e-09 -2.76820489e-09 -1.25105276e-28] [-2.76820489e-09 2.76820489e-09 1.25191204e-28] [ 2.76820489e-09 2.76820489e-09 1.25105276e-28] [-4.29641489e-32 -2.76820489e-09 -2.76820489e-09] [-4.29641490e-32 2.76820489e-09 -2.76820489e-09] [-6.44462234e-32 -2.76820489e-09 2.76820489e-09] [-1.44766262e-41 2.76820489e-09 2.76820489e-09] [-2.76820489e-09 -1.25126758e-28 -2.76820489e-09] [-2.76820489e-09 1.25148240e-28 2.76820489e-09] [ 2.76820489e-09 -1.25148240e-28 -2.76820489e-09] [ 2.76820489e-09 1.25126758e-28 2.76820489e-09] [-2.76820489e-09 -2.76820489e-09 -1.25148240e-28] [ 2.76820489e-09 -2.76820489e-09 -1.25062312e-28] [-2.76820489e-09 2.76820489e-09 1.25062312e-28] [ 2.76820489e-09 2.76820489e-09 1.25148240e-28] [-2.14820745e-32 -2.76820489e-09 -2.76820489e-09] [-4.29641490e-32 2.76820489e-09 -2.76820489e-09] [-6.44462234e-32 -2.76820489e-09 2.76820489e-09] [ 2.14820745e-32 2.76820489e-09 2.76820489e-09] [-2.76820489e-09 -1.25105276e-28 -2.76820489e-09] [-2.76820489e-09 1.25062312e-28 2.76820489e-09] [ 2.76820489e-09 -1.25019348e-28 -2.76820489e-09] [ 2.76820489e-09 1.25105276e-28 2.76820489e-09] [-2.76820489e-09 -2.76820489e-09 -1.25126758e-28] [ 2.76820489e-09 -2.76820489e-09 -1.25126758e-28] [-2.76820489e-09 2.76820489e-09 1.25169722e-28] [ 2.76820489e-09 2.76820489e-09 1.25126758e-28]] stress = [-3.88352673e-11 -3.88352673e-11 -3.88352673e-11 -9.79759223e-27 1.17418144e-35 3.05999756e-51] energy per atom = -4.989038001535353 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0