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_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 09:23:56 -46.348195 2.2858 BFGS: 1 09:23:56 -46.609826 2.2222 BFGS: 2 09:23:56 -46.978475 2.1325 BFGS: 3 09:23:56 -47.312893 2.0200 BFGS: 4 09:23:56 -47.616984 1.8883 BFGS: 5 09:23:56 -47.892968 1.7460 BFGS: 6 09:23:56 -48.141025 1.6135 BFGS: 7 09:23:56 -48.360905 1.4769 BFGS: 8 09:23:56 -48.552810 1.3368 BFGS: 9 09:23:56 -48.716806 1.1940 BFGS: 10 09:23:56 -48.852966 1.0492 BFGS: 11 09:23:56 -48.961501 0.9035 BFGS: 12 09:23:56 -49.042962 0.7585 BFGS: 13 09:23:56 -49.098577 0.6161 BFGS: 14 09:23:56 -49.130946 0.4799 BFGS: 15 09:23:56 -49.145975 0.3582 BFGS: 16 09:23:56 -49.153729 0.3289 BFGS: 17 09:23:56 -49.174147 0.3616 BFGS: 18 09:23:56 -49.193784 0.3315 BFGS: 19 09:23:56 -49.210977 0.2433 BFGS: 20 09:23:56 -49.223784 0.2097 BFGS: 21 09:23:56 -49.231414 0.1759 BFGS: 22 09:23:56 -49.240674 0.1623 BFGS: 23 09:23:56 -49.247250 0.1835 BFGS: 24 09:23:56 -49.253349 0.1785 BFGS: 25 09:23:56 -49.257880 0.1173 BFGS: 26 09:23:56 -49.259973 0.0366 BFGS: 27 09:23:56 -49.260380 0.0129 BFGS: 28 09:23:56 -49.260424 0.0027 BFGS: 29 09:23:56 -49.260426 0.0005 BFGS: 30 09:23:56 -49.260426 0.0001 BFGS: 31 09:23:56 -49.260426 0.0000 BFGS: 32 09:23:56 -49.260426 0.0000 BFGS: 33 09:23:56 -49.260426 0.0000 BFGS: 34 09:23:56 -49.260426 0.0000 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