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 17:01:34 -571.655067 1.4566 BFGS: 1 17:01:34 -572.033312 1.4521 BFGS: 2 17:01:35 -572.471205 1.4416 BFGS: 3 17:01:35 -572.669837 1.4265 BFGS: 4 17:01:36 -572.823895 1.4060 BFGS: 5 17:01:37 -572.977721 1.3826 BFGS: 6 17:01:37 -573.136710 1.3576 BFGS: 7 17:01:38 -573.300273 1.3318 BFGS: 8 17:01:38 -573.467151 1.3055 BFGS: 9 17:01:39 -573.636210 1.2790 BFGS: 10 17:01:40 -573.806522 1.2523 BFGS: 11 17:01:40 -573.977325 1.2256 BFGS: 12 17:01:41 -574.147983 1.1990 BFGS: 13 17:01:41 -574.317959 1.1724 BFGS: 14 17:01:42 -574.486792 1.1459 BFGS: 15 17:01:43 -574.654079 1.1195 BFGS: 16 17:01:43 -574.819474 1.0932 BFGS: 17 17:01:44 -574.982672 1.0670 BFGS: 18 17:01:44 -575.143410 1.0410 BFGS: 19 17:01:45 -575.301461 1.0151 BFGS: 20 17:01:45 -575.456628 0.9893 BFGS: 21 17:01:46 -575.608741 0.9636 BFGS: 22 17:01:47 -575.757659 0.9381 BFGS: 23 17:01:47 -575.903258 0.9127 BFGS: 24 17:01:48 -576.045438 0.8874 BFGS: 25 17:01:49 -576.184114 0.8622 BFGS: 26 17:01:49 -576.319215 0.8372 BFGS: 27 17:01:50 -576.450686 0.8124 BFGS: 28 17:01:51 -576.578482 0.7876 BFGS: 29 17:01:51 -576.702566 0.7630 BFGS: 30 17:01:52 -576.822912 0.7385 BFGS: 31 17:01:52 -576.939500 0.7142 BFGS: 32 17:01:53 -577.052317 0.6900 BFGS: 33 17:01:54 -577.161354 0.6659 BFGS: 34 17:01:54 -577.266609 0.6419 BFGS: 35 17:01:55 -577.368081 0.6181 BFGS: 36 17:01:55 -577.465774 0.5943 BFGS: 37 17:01:56 -577.559694 0.5708 BFGS: 38 17:01:56 -577.649851 0.5473 BFGS: 39 17:01:56 -577.736254 0.5240 BFGS: 40 17:01:57 -577.818917 0.5008 BFGS: 41 17:01:57 -577.897853 0.4777 BFGS: 42 17:01:58 -577.973077 0.4547 BFGS: 43 17:01:58 -578.044605 0.4319 BFGS: 44 17:01:59 -578.112455 0.4092 BFGS: 45 17:02:00 -578.176644 0.3866 BFGS: 46 17:02:00 -578.237189 0.3641 BFGS: 47 17:02:00 -578.294111 0.3418 BFGS: 48 17:02:00 -578.347428 0.3195 BFGS: 49 17:02:01 -578.397159 0.2974 BFGS: 50 17:02:01 -578.443324 0.2754 BFGS: 51 17:02:01 -578.485943 0.2536 BFGS: 52 17:02:02 -578.525036 0.2318 BFGS: 53 17:02:02 -578.560624 0.2102 BFGS: 54 17:02:02 -578.592727 0.1887 BFGS: 55 17:02:02 -578.621366 0.1673 BFGS: 56 17:02:03 -578.646561 0.1460 BFGS: 57 17:02:03 -578.668334 0.1249 BFGS: 58 17:02:03 -578.686705 0.1038 BFGS: 59 17:02:03 -578.701695 0.0829 BFGS: 60 17:02:03 -578.713327 0.0621 BFGS: 61 17:02:03 -578.721629 0.0415 BFGS: 62 17:02:04 -578.726638 0.0211 BFGS: 63 17:02:04 -578.728403 0.0010 BFGS: 64 17:02:05 -578.728407 0.0009 BFGS: 65 17:02:05 -578.728408 0.0007 BFGS: 66 17:02:05 -578.728408 0.0002 BFGS: 67 17:02:06 -578.728408 0.0001 BFGS: 68 17:02:06 -578.728408 0.0001 BFGS: 69 17:02:07 -578.728408 0.0000 BFGS: 70 17:02:07 -578.728408 0.0000 BFGS: 71 17:02:07 -578.728408 0.0000 BFGS: 72 17:02:08 -578.728408 0.0000 BFGS: 73 17:02:08 -578.728408 0.0000 BFGS: 74 17:02:09 -578.728408 0.0000 BFGS: 75 17:02:09 -578.728408 0.0000 BFGS: 76 17:02:10 -578.728408 0.0000 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 17:02:40 -559.795266 1.8922 BFGS: 1 17:02:41 -560.313848 1.9420 BFGS: 2 17:02:41 -561.219290 1.9622 BFGS: 3 17:02:42 -561.987132 1.9422 BFGS: 4 17:02:42 -562.599830 1.9073 BFGS: 5 17:02:43 -563.086302 1.8719 BFGS: 6 17:02:44 -563.482086 1.8377 BFGS: 7 17:02:44 -563.814923 1.8050 BFGS: 8 17:02:44 -564.105605 1.7738 BFGS: 9 17:02:45 -564.369231 1.7444 BFGS: 10 17:02:45 -564.616462 1.7173 BFGS: 11 17:02:46 -564.854745 1.6919 BFGS: 12 17:02:46 -565.088060 1.6674 BFGS: 13 17:02:47 -565.319170 1.6439 BFGS: 14 17:02:47 -565.549891 1.6213 BFGS: 15 17:02:48 -565.781364 1.5996 BFGS: 16 17:02:48 -566.014272 1.5788 BFGS: 17 17:02:49 -566.248989 1.5587 BFGS: 18 17:02:49 -566.485692 1.5392 BFGS: 19 17:02:49 -566.724430 1.5204 BFGS: 20 17:02:50 -566.965168 1.5021 BFGS: 21 17:02:50 -567.207823 1.4842 BFGS: 22 17:02:50 -567.452277 1.4668 BFGS: 23 17:02:51 -567.698393 1.4498 BFGS: 24 17:02:51 -567.946022 1.4332 BFGS: 25 17:02:52 -568.195006 1.4168 BFGS: 26 17:02:52 -568.445183 1.4007 BFGS: 27 17:02:52 -568.696387 1.3849 BFGS: 28 17:02:52 -568.948452 1.3692 BFGS: 29 17:02:53 -569.201207 1.3538 BFGS: 30 17:02:53 -569.454482 1.3386 BFGS: 31 17:02:54 -569.708105 1.3235 BFGS: 32 17:02:54 -569.961904 1.3085 BFGS: 33 17:02:54 -570.215703 1.2937 BFGS: 34 17:02:54 -570.469328 1.2789 BFGS: 35 17:02:54 -570.722601 1.2643 BFGS: 36 17:02:55 -570.975344 1.2497 BFGS: 37 17:02:55 -571.227378 1.2351 BFGS: 38 17:02:55 -571.478523 1.2206 BFGS: 39 17:02:56 -571.728595 1.2061 BFGS: 40 17:02:56 -571.977413 1.1916 BFGS: 41 17:02:56 -572.224792 1.1772 BFGS: 42 17:02:57 -572.470545 1.1627 BFGS: 43 17:02:57 -572.714486 1.1481 BFGS: 44 17:02:58 -572.956424 1.1336 BFGS: 45 17:02:58 -573.196171 1.1190 BFGS: 46 17:02:58 -573.433532 1.1043 BFGS: 47 17:02:59 -573.668314 1.0896 BFGS: 48 17:02:59 -573.900320 1.0747 BFGS: 49 17:02:59 -574.129350 1.0598 BFGS: 50 17:03:00 -574.355204 1.0448 BFGS: 51 17:03:00 -574.577676 1.0297 BFGS: 52 17:03:01 -574.796559 1.0144 BFGS: 53 17:03:01 -575.011642 0.9991 BFGS: 54 17:03:02 -575.222709 0.9836 BFGS: 55 17:03:02 -575.429543 0.9679 BFGS: 56 17:03:02 -575.631921 0.9521 BFGS: 57 17:03:03 -575.829616 0.9361 BFGS: 58 17:03:03 -576.022398 0.9200 BFGS: 59 17:03:04 -576.210030 0.9036 BFGS: 60 17:03:04 -576.392273 0.8871 BFGS: 61 17:03:04 -576.568884 0.8704 BFGS: 62 17:03:05 -576.738942 0.8261 BFGS: 63 17:03:05 -576.870143 0.6628 BFGS: 64 17:03:05 -576.963548 0.5596 BFGS: 65 17:03:06 -577.034160 0.4950 BFGS: 66 17:03:06 -577.087223 0.5551 BFGS: 67 17:03:07 -577.125995 0.6081 BFGS: 68 17:03:07 -577.153885 0.6553 BFGS: 69 17:03:08 -577.174573 0.6980 BFGS: 70 17:03:08 -577.191126 0.7377 BFGS: 71 17:03:08 -577.205989 0.7763 BFGS: 72 17:03:09 -577.221747 0.8150 BFGS: 73 17:03:09 -577.240352 0.8544 BFGS: 74 17:03:09 -577.253916 0.8659 BFGS: 75 17:03:10 -577.261207 0.8506 BFGS: 76 17:03:10 -577.264204 0.8312 BFGS: 77 17:03:10 -577.265485 0.8125 BFGS: 78 17:03:11 -577.265974 0.8037 BFGS: 79 17:03:11 -577.266431 0.7898 BFGS: 80 17:03:11 -577.266584 0.7866 BFGS: 81 17:03:12 -577.266777 0.7853 BFGS: 82 17:03:12 -577.266872 0.7865 BFGS: 83 17:03:12 -577.267124 0.7895 BFGS: 84 17:03:13 -577.267675 0.7939 BFGS: 85 17:03:13 -577.269196 0.8012 BFGS: 86 17:03:13 -577.273079 0.8113 BFGS: 87 17:03:14 -577.283229 0.8242 BFGS: 88 17:03:14 -577.305439 0.8330 BFGS: 89 17:03:14 -577.338649 0.8301 BFGS: 90 17:03:15 -577.384346 0.8156 BFGS: 91 17:03:15 -577.442340 0.7898 BFGS: 92 17:03:15 -577.511823 0.7532 BFGS: 93 17:03:15 -577.591587 0.7060 BFGS: 94 17:03:16 -577.679906 0.6481 BFGS: 95 17:03:16 -577.774300 0.5795 BFGS: 96 17:03:16 -577.871303 0.5001 BFGS: 97 17:03:17 -577.966308 0.4109 BFGS: 98 17:03:17 -578.053514 0.3124 BFGS: 99 17:03:17 -578.126159 0.2069 BFGS: 100 17:03:18 -578.177852 0.1000 BFGS: 101 17:03:18 -578.206672 0.0773 BFGS: 102 17:03:18 -578.221521 0.0686 BFGS: 103 17:03:19 -578.234763 0.1045 BFGS: 104 17:03:19 -578.247635 0.1596 BFGS: 105 17:03:19 -578.261269 0.2123 BFGS: 106 17:03:20 -578.278819 0.2632 BFGS: 107 17:03:20 -578.300012 0.3058 BFGS: 108 17:03:20 -578.328781 0.3045 BFGS: 109 17:03:20 -578.357487 0.3028 BFGS: 110 17:03:20 -578.386109 0.3006 BFGS: 111 17:03:20 -578.414583 0.2973 BFGS: 112 17:03:20 -578.442818 0.2928 BFGS: 113 17:03:21 -578.470701 0.2868 BFGS: 114 17:03:21 -578.498102 0.2790 BFGS: 115 17:03:21 -578.524877 0.2692 BFGS: 116 17:03:21 -578.550866 0.2570 BFGS: 117 17:03:21 -578.575893 0.2422 BFGS: 118 17:03:21 -578.599755 0.2243 BFGS: 119 17:03:22 -578.622221 0.2027 BFGS: 120 17:03:22 -578.643019 0.1766 BFGS: 121 17:03:22 -578.661813 0.1626 BFGS: 122 17:03:22 -578.678169 0.1489 BFGS: 123 17:03:22 -578.691458 0.1290 BFGS: 124 17:03:22 -578.698907 0.1089 BFGS: 125 17:03:22 -578.704725 0.0939 BFGS: 126 17:03:23 -578.713468 0.0707 BFGS: 127 17:03:23 -578.718422 0.0747 BFGS: 128 17:03:23 -578.721732 0.0590 BFGS: 129 17:03:23 -578.724638 0.0335 BFGS: 130 17:03:23 -578.727232 0.0177 BFGS: 131 17:03:23 -578.728251 0.0066 BFGS: 132 17:03:23 -578.728400 0.0024 BFGS: 133 17:03:24 -578.728408 0.0003 BFGS: 134 17:03:24 -578.728408 0.0000 BFGS: 135 17:03:24 -578.728408 0.0000 BFGS: 136 17:03:24 -578.728408 0.0000 BFGS: 137 17:03:24 -578.728408 0.0000 BFGS: 138 17:03:25 -578.728408 0.0000 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