element(s): ['C', 'Fe'] AFLOW prototype label: AB4_tI10_87_a_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7467', '0.42063527', '0.92282991', '0.71989371'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.92282991 0.71989371 0. ]] spacegroup = 87 cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]] ========================================= Step Time Energy fmax BFGS: 0 09:23:57 -63.322508 8.7685 BFGS: 1 09:23:57 -64.812288 7.8866 BFGS: 2 09:23:57 -65.952352 7.1705 BFGS: 3 09:23:57 -66.933339 6.5288 BFGS: 4 09:23:57 -67.804684 5.9344 BFGS: 5 09:23:57 -68.586033 5.3758 BFGS: 6 09:23:57 -69.287871 4.8470 BFGS: 7 09:23:57 -69.917116 4.3445 BFGS: 8 09:23:57 -70.478983 3.8658 BFGS: 9 09:23:57 -70.977705 3.4091 BFGS: 10 09:23:57 -71.416868 2.9731 BFGS: 11 09:23:57 -71.799588 2.5564 BFGS: 12 09:23:57 -72.128626 2.1582 BFGS: 13 09:23:57 -72.406460 1.7774 BFGS: 14 09:23:57 -72.635332 1.4132 BFGS: 15 09:23:57 -72.817291 1.0789 BFGS: 16 09:23:57 -72.954206 0.8322 BFGS: 17 09:23:58 -73.045953 0.5961 BFGS: 18 09:23:58 -73.096169 0.3726 BFGS: 19 09:23:58 -73.110942 0.1884 BFGS: 20 09:23:58 -73.112114 0.1683 BFGS: 21 09:23:58 -73.116735 0.1237 BFGS: 22 09:23:58 -73.118898 0.0947 BFGS: 23 09:23:58 -73.120769 0.0934 BFGS: 24 09:23:58 -73.122720 0.1029 BFGS: 25 09:23:58 -73.126000 0.0903 BFGS: 26 09:23:58 -73.129154 0.0614 BFGS: 27 09:23:58 -73.130684 0.0302 BFGS: 28 09:23:58 -73.130958 0.0164 BFGS: 29 09:23:58 -73.130988 0.0111 BFGS: 30 09:23:58 -73.131000 0.0057 BFGS: 31 09:23:58 -73.131006 0.0017 BFGS: 32 09:23:58 -73.131007 0.0003 BFGS: 33 09:23:58 -73.131007 0.0000 BFGS: 34 09:23:58 -73.131007 0.0000 BFGS: 35 09:23:58 -73.131007 0.0000 BFGS: 36 09:23:58 -73.131007 0.0000 BFGS: 37 09:23:58 -73.131007 0.0000 Minimization converged after 37 steps. Maximum force component: 2.0743393617920534e-09 eV/Angstrom Maximum stress component: 1.0008159681244872e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.13813628e-01 7.12635952e-01 1.48426598e-33] [8.61863721e-02 2.87364048e-01 3.21590963e-33] [2.87364048e-01 9.13813628e-01 0.00000000e+00] [7.12635952e-01 8.61863721e-02 3.72612606e-33] [4.13813628e-01 2.12635952e-01 5.00000000e-01] [5.86186372e-01 7.87364048e-01 5.00000000e-01] [7.87364048e-01 4.13813628e-01 5.00000000e-01] [2.12635952e-01 5.86186372e-01 5.00000000e-01]] cellpar = Cell([[7.33714857355645, -1.9589283696977244e-18, 3.306573785567744e-32], [1.9589283696977233e-18, 7.3371485735564494, -4.9192337147440005e-18], [3.353604632633719e-32, -2.111938851474901e-18, 3.114153336253169]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.10845476e-10 2.07433936e-09 -1.39075283e-27] [ 6.10845476e-10 -2.07433936e-09 1.39071444e-27] [-2.07433936e-09 -6.10845476e-10 4.09506499e-28] [ 2.07433936e-09 6.10845476e-10 -4.09506499e-28] [-6.10845476e-10 2.07433936e-09 -1.39073364e-27] [ 6.10845476e-10 -2.07433936e-09 1.39071444e-27] [-2.07433936e-09 -6.10845476e-10 4.09506499e-28] [ 2.07433936e-09 6.10845476e-10 -4.09506499e-28]] stress = [ 1.00081597e-10 1.00081597e-10 3.81284605e-11 1.27855355e-26 -1.00380156e-42 -2.58597224e-45] energy per atom = -7.313100657661441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0