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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== 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 12:50:51 -46.348195 2.285754 BFGS: 1 12:50:51 -46.609826 2.222233 BFGS: 2 12:50:51 -46.978475 2.132522 BFGS: 3 12:50:51 -47.312893 2.020018 BFGS: 4 12:50:52 -47.616984 1.888334 BFGS: 5 12:50:52 -47.892968 1.746041 BFGS: 6 12:50:52 -48.141025 1.613516 BFGS: 7 12:50:52 -48.360905 1.476907 BFGS: 8 12:50:53 -48.552810 1.336839 BFGS: 9 12:50:53 -48.716806 1.193956 BFGS: 10 12:50:53 -48.852966 1.049162 BFGS: 11 12:50:54 -48.961501 0.903539 BFGS: 12 12:50:54 -49.042962 0.758493 BFGS: 13 12:50:54 -49.098577 0.616085 BFGS: 14 12:50:55 -49.130946 0.479912 BFGS: 15 12:50:55 -49.145975 0.358202 BFGS: 16 12:50:55 -49.153729 0.328939 BFGS: 17 12:50:55 -49.174147 0.361626 BFGS: 18 12:50:56 -49.193784 0.331508 BFGS: 19 12:50:56 -49.210977 0.243325 BFGS: 20 12:50:56 -49.223784 0.209713 BFGS: 21 12:50:57 -49.231414 0.175864 BFGS: 22 12:50:57 -49.240674 0.162299 BFGS: 23 12:50:57 -49.247250 0.183477 BFGS: 24 12:50:58 -49.253349 0.178503 BFGS: 25 12:50:58 -49.257880 0.117318 BFGS: 26 12:50:58 -49.259973 0.036636 BFGS: 27 12:50:58 -49.260380 0.012876 BFGS: 28 12:50:59 -49.260424 0.002682 BFGS: 29 12:50:59 -49.260426 0.000501 BFGS: 30 12:50:59 -49.260426 0.000067 BFGS: 31 12:50:59 -49.260426 0.000009 BFGS: 32 12:51:00 -49.260426 0.000001 BFGS: 33 12:51:00 -49.260426 0.000000 BFGS: 34 12:51:00 -49.260426 0.000000 Minimization converged after 34 steps. Maximum force component: 1.4241040683808444e-09 eV/Angstrom Maximum stress component: 3.8630849834917804e-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] [9.24274774e-01 7.13762296e-01 0.00000000e+00] [7.57252263e-02 2.86237704e-01 1.21778663e-33] [2.86237704e-01 9.24274774e-01 1.46134396e-32] [7.13762296e-01 7.57252263e-02 1.21778663e-33] [4.24274774e-01 2.13762296e-01 5.00000000e-01] [5.75725226e-01 7.86237704e-01 5.00000000e-01] [7.86237704e-01 4.24274774e-01 5.00000000e-01] [2.13762296e-01 5.75725226e-01 5.00000000e-01]] cellpar = Cell([[6.399586077030464, 1.8172484432731218e-18, 4.828866804718213e-32], [-1.8172484432731214e-18, 6.399586077030463, -6.557106903563485e-17], [4.45374951082252e-32, -2.8771488187396445e-17, 2.530400504704331]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.36324745e-09 -1.42410407e-09 1.45915728e-26] [ 1.36324745e-09 1.42410407e-09 -1.45915572e-26] [ 1.42410407e-09 -1.36324745e-09 1.39680273e-26] [-1.42410407e-09 1.36324745e-09 -1.39680117e-26] [-1.36324745e-09 -1.42410407e-09 1.45915728e-26] [ 1.36324745e-09 1.42410407e-09 -1.45915650e-26] [ 1.42410407e-09 -1.36324745e-09 1.39680273e-26] [-1.42410407e-09 1.36324745e-09 -1.39680117e-26]] stress = [-3.80042223e-11 -3.80042223e-11 -3.86308498e-10 -1.34370077e-26 7.61165874e-34 1.13565941e-45] energy per atom = -4.9260425896534255 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0