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 16:07:48 -63.322508 8.768481 BFGS: 1 16:07:48 -64.812288 7.886562 BFGS: 2 16:07:48 -65.952352 7.170481 BFGS: 3 16:07:48 -66.933339 6.528831 BFGS: 4 16:07:48 -67.804684 5.934442 BFGS: 5 16:07:48 -68.586033 5.375820 BFGS: 6 16:07:48 -69.287871 4.847026 BFGS: 7 16:07:48 -69.917116 4.344472 BFGS: 8 16:07:48 -70.478983 3.865759 BFGS: 9 16:07:48 -70.977705 3.409096 BFGS: 10 16:07:48 -71.416868 2.973053 BFGS: 11 16:07:48 -71.799588 2.556431 BFGS: 12 16:07:48 -72.128626 2.158188 BFGS: 13 16:07:48 -72.406460 1.777397 BFGS: 14 16:07:48 -72.635332 1.413215 BFGS: 15 16:07:48 -72.817291 1.078883 BFGS: 16 16:07:48 -72.954206 0.832213 BFGS: 17 16:07:48 -73.045953 0.596093 BFGS: 18 16:07:49 -73.096169 0.372639 BFGS: 19 16:07:49 -73.110942 0.188438 BFGS: 20 16:07:49 -73.112114 0.168327 BFGS: 21 16:07:49 -73.116735 0.123712 BFGS: 22 16:07:49 -73.118898 0.094716 BFGS: 23 16:07:49 -73.120769 0.093393 BFGS: 24 16:07:49 -73.122720 0.102920 BFGS: 25 16:07:49 -73.126000 0.090263 BFGS: 26 16:07:49 -73.129154 0.061391 BFGS: 27 16:07:49 -73.130684 0.030181 BFGS: 28 16:07:49 -73.130958 0.016418 BFGS: 29 16:07:49 -73.130988 0.011081 BFGS: 30 16:07:49 -73.131000 0.005680 BFGS: 31 16:07:49 -73.131006 0.001720 BFGS: 32 16:07:49 -73.131007 0.000321 BFGS: 33 16:07:49 -73.131007 0.000048 BFGS: 34 16:07:49 -73.131007 0.000003 BFGS: 35 16:07:49 -73.131007 0.000000 BFGS: 36 16:07:49 -73.131007 0.000000 BFGS: 37 16:07:49 -73.131007 0.000000 Minimization converged after 37 steps. Maximum force component: 2.074340535088539e-09 eV/Angstrom Maximum stress component: 1.0008051669850838e-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 2.47377664e-33] [8.61863721e-02 2.87364048e-01 0.00000000e+00] [2.87364048e-01 9.13813628e-01 0.00000000e+00] [7.12635952e-01 8.61863721e-02 0.00000000e+00] [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([[7.337148573556449, 8.47983086947985e-18, -1.6642817768666948e-31], [-8.479830869479847e-18, 7.337148573556448, 1.7559823868802428e-17], [-6.523136793685537e-33, 7.212742883828945e-18, 3.1141533362531675]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.10850621e-10 2.07434054e-09 4.96447006e-27] [ 6.10850621e-10 -2.07434054e-09 -4.96454683e-27] [-2.07434054e-09 -6.10850621e-10 -1.46195351e-27] [ 2.07434054e-09 6.10850621e-10 1.46193432e-27] [-6.10850621e-10 2.07434054e-09 4.96445087e-27] [ 6.10850621e-10 -2.07434054e-09 -4.96450845e-27] [-2.07434054e-09 -6.10850621e-10 -1.46195351e-27] [ 2.07434054e-09 6.10850621e-10 1.46193432e-27]] stress = [ 1.00080517e-10 1.00080517e-10 3.81275473e-11 -5.75294451e-27 2.02294661e-34 -1.40422647e-44] 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