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_Lee_2006_FeC__MO_856956178669_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 -45.040141 1.9392 BFGS: 1 09:23:57 -45.270975 1.6846 BFGS: 2 09:23:57 -45.546367 1.1922 BFGS: 3 09:23:57 -45.675141 0.7232 BFGS: 4 09:23:57 -45.736053 0.6206 BFGS: 5 09:23:57 -45.815827 0.7693 BFGS: 6 09:23:57 -45.902287 0.8024 BFGS: 7 09:23:57 -45.987317 0.7238 BFGS: 8 09:23:57 -46.060399 0.5326 BFGS: 9 09:23:57 -46.103008 0.2220 BFGS: 10 09:23:57 -46.110375 0.1570 BFGS: 11 09:23:57 -46.118499 0.1960 BFGS: 12 09:23:57 -46.123604 0.2269 BFGS: 13 09:23:57 -46.138999 0.2377 BFGS: 14 09:23:57 -46.151198 0.1584 BFGS: 15 09:23:57 -46.157073 0.1887 BFGS: 16 09:23:57 -46.158496 0.1953 BFGS: 17 09:23:57 -46.159861 0.1942 BFGS: 18 09:23:57 -46.162449 0.1836 BFGS: 19 09:23:57 -46.167790 0.1520 BFGS: 20 09:23:57 -46.173078 0.1286 BFGS: 21 09:23:57 -46.178190 0.1160 BFGS: 22 09:23:57 -46.182610 0.0884 BFGS: 23 09:23:57 -46.185681 0.0500 BFGS: 24 09:23:57 -46.186774 0.0053 BFGS: 25 09:23:57 -46.186782 0.0017 BFGS: 26 09:23:57 -46.186783 0.0001 BFGS: 27 09:23:57 -46.186783 0.0000 BFGS: 28 09:23:57 -46.186783 0.0000 BFGS: 29 09:23:57 -46.186783 0.0000 BFGS: 30 09:23:57 -46.186783 0.0000 Minimization converged after 30 steps. Maximum force component: 3.901580591589294e-09 eV/Angstrom Maximum stress component: 1.0752376213529766e-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] [9.28889881e-01 7.15536422e-01 0.00000000e+00] [7.11101190e-02 2.84463578e-01 0.00000000e+00] [2.84463578e-01 9.28889881e-01 0.00000000e+00] [7.15536422e-01 7.11101190e-02 6.59558640e-35] [4.28889881e-01 2.15536422e-01 5.00000000e-01] [5.71110119e-01 7.84463578e-01 5.00000000e-01] [7.84463578e-01 4.28889881e-01 5.00000000e-01] [2.15536422e-01 5.71110119e-01 5.00000000e-01]] cellpar = Cell([[6.3623710988089215, 1.1421245858205841e-18, -9.045735573072021e-33], [-1.1421245858205841e-18, 6.3623710988089215, -7.924649138046513e-18], [-7.749743833096754e-33, -2.7109137820333023e-18, 2.9200283760749084]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.44445237e-10 -3.90158059e-09 4.85961237e-27] [ 6.44445237e-10 3.90158059e-09 -4.85960337e-27] [ 3.90158059e-09 -6.44445237e-10 8.02688544e-28] [-3.90158059e-09 6.44445237e-10 -8.02697542e-28] [-6.44445237e-10 -3.90158059e-09 4.85960337e-27] [ 6.44445237e-10 3.90158059e-09 -4.85962586e-27] [ 3.90158059e-09 -6.44445237e-10 8.02688544e-28] [-3.90158059e-09 6.44445237e-10 -8.02688544e-28]] stress = [-1.07523762e-10 -1.07523762e-10 2.03644801e-11 -5.95496042e-53 -3.31729730e-34 -3.94451309e-45] energy per atom = -4.6186783310145305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0