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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 17:48:31 -42.651278 1.414097 BFGS: 1 17:48:31 -42.738736 1.339860 BFGS: 2 17:48:31 -42.929509 1.188088 BFGS: 3 17:48:31 -43.088415 1.129483 BFGS: 4 17:48:31 -43.220956 1.064308 BFGS: 5 17:48:31 -43.329321 0.994513 BFGS: 6 17:48:31 -43.421015 0.919626 BFGS: 7 17:48:32 -43.500807 0.839186 BFGS: 8 17:48:32 -43.570986 0.752809 BFGS: 9 17:48:32 -43.632047 0.660259 BFGS: 10 17:48:32 -43.683371 0.561560 BFGS: 11 17:48:32 -43.723843 0.457227 BFGS: 12 17:48:32 -43.752500 0.348921 BFGS: 13 17:48:32 -43.769501 0.291347 BFGS: 14 17:48:32 -43.778115 0.240471 BFGS: 15 17:48:32 -43.792981 0.237897 BFGS: 16 17:48:32 -43.801489 0.252003 BFGS: 17 17:48:32 -43.813789 0.255857 BFGS: 18 17:48:32 -43.825790 0.227200 BFGS: 19 17:48:32 -43.834449 0.174512 BFGS: 20 17:48:32 -43.840023 0.153141 BFGS: 21 17:48:32 -43.846482 0.171311 BFGS: 22 17:48:33 -43.855479 0.196750 BFGS: 23 17:48:33 -43.865283 0.167503 BFGS: 24 17:48:33 -43.872818 0.072523 BFGS: 25 17:48:33 -43.874174 0.018159 BFGS: 26 17:48:33 -43.874334 0.002473 BFGS: 27 17:48:33 -43.874339 0.000315 BFGS: 28 17:48:33 -43.874339 0.000026 BFGS: 29 17:48:33 -43.874339 0.000001 BFGS: 30 17:48:33 -43.874339 0.000000 BFGS: 31 17:48:33 -43.874339 0.000000 BFGS: 32 17:48:33 -43.874339 0.000000 Minimization converged after 32 steps. Maximum force component: 4.23295207913066e-09 eV/Angstrom Maximum stress component: 1.2631548024498188e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.92171799 0.71999292 0. ] [0.07828201 0.28000708 0. ] [0.28000708 0.92171799 0. ] [0.71999292 0.07828201 0. ] [0.42171799 0.21999292 0.5 ] [0.57828201 0.78000708 0.5 ] [0.78000708 0.42171799 0.5 ] [0.21999292 0.57828201 0.5 ]] cellpar = Cell([[6.527677193271757, -5.515326361622703e-18, -9.434265798962093e-32], [5.515326361622701e-18, 6.5276771932717566, 4.16524517082945e-17], [-2.734204982178985e-32, 1.8517592332056803e-17, 2.5576904058052126]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.08728888e-09 -4.23295208e-09 -2.70100415e-26] [ 1.08728888e-09 4.23295208e-09 2.70100415e-26] [ 4.23295208e-09 -1.08728888e-09 -6.93788101e-27] [-4.23295208e-09 1.08728888e-09 6.93788101e-27] [-1.08728888e-09 -4.23295208e-09 -2.70100415e-26] [ 1.08728888e-09 4.23295208e-09 2.70100415e-26] [ 4.23295208e-09 -1.08728888e-09 -6.93788101e-27] [-4.23295208e-09 1.08728888e-09 6.93788101e-27]] stress = [-1.26315480e-10 -1.26315480e-10 1.99554497e-12 -7.69569805e-27 -4.15275533e-34 4.68561458e-45] energy per atom = -4.387433908055386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0