element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:32 -49.558216 10.1173 BFGS: 1 16:42:32 -50.766519 5.0487 BFGS: 2 16:42:32 -51.481049 4.7999 BFGS: 3 16:42:32 -51.939729 3.6896 BFGS: 4 16:42:32 -52.288427 2.8899 BFGS: 5 16:42:32 -52.552805 2.2590 BFGS: 6 16:42:32 -52.753699 1.8035 BFGS: 7 16:42:32 -52.909289 1.5011 BFGS: 8 16:42:32 -53.033638 1.3116 BFGS: 9 16:42:32 -53.135945 1.1812 BFGS: 10 16:42:32 -53.220196 1.0589 BFGS: 11 16:42:32 -53.287708 0.9328 BFGS: 12 16:42:32 -53.339944 0.8017 BFGS: 13 16:42:32 -53.378508 0.6651 BFGS: 14 16:42:32 -53.405092 0.5223 BFGS: 15 16:42:32 -53.421663 0.3724 BFGS: 16 16:42:32 -53.431132 0.3546 BFGS: 17 16:42:32 -53.436893 0.3265 BFGS: 18 16:42:32 -53.447977 0.1930 BFGS: 19 16:42:32 -53.453480 0.0971 BFGS: 20 16:42:32 -53.454764 0.0353 BFGS: 21 16:42:32 -53.454836 0.0119 BFGS: 22 16:42:32 -53.454839 0.0045 BFGS: 23 16:42:32 -53.454840 0.0016 BFGS: 24 16:42:32 -53.454840 0.0014 BFGS: 25 16:42:32 -53.454840 0.0012 BFGS: 26 16:42:32 -53.454840 0.0013 BFGS: 27 16:42:32 -53.454840 0.0008 BFGS: 28 16:42:32 -53.454840 0.0002 BFGS: 29 16:42:32 -53.454840 0.0000 BFGS: 30 16:42:32 -53.454840 0.0000 BFGS: 31 16:42:32 -53.454840 0.0000 BFGS: 32 16:42:32 -53.454840 0.0000 Minimization converged after 32 steps. Maximum force component: 4.736477544377281e-09 eV/Angstrom Maximum stress component: 2.7778240075665156e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.94181736e-01 1.65603644e-34 0.00000000e+00] [4.05818264e-01 2.39542239e-34 0.00000000e+00] [9.41817358e-02 5.00000000e-01 0.00000000e+00] [9.05818264e-01 5.00000000e-01 0.00000000e+00] [6.94246376e-01 6.08759137e-36 5.00000000e-01] [3.05753624e-01 7.27190193e-36 5.00000000e-01] [1.94246376e-01 5.00000000e-01 5.00000000e-01] [8.05753624e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.30729026810247, 5.358373535822434e-37, 0.0], [1.8317776128233785e-36, 2.4245272383576446, 0.0], [0.0, 0.0, 2.6211781664334732]]) forces = [[ 4.73647754e-09 -5.97692110e-32 0.00000000e+00] [-4.73647754e-09 2.98846055e-32 -3.23085153e-32] [ 4.73647754e-09 -5.97692110e-32 0.00000000e+00] [-4.73647754e-09 2.98846055e-32 0.00000000e+00] [-4.13732937e-10 -2.66866276e-47 0.00000000e+00] [ 4.13732937e-10 2.66866276e-47 0.00000000e+00] [-4.13732937e-10 -2.66866276e-47 0.00000000e+00] [ 4.13732937e-10 2.66866276e-47 0.00000000e+00]] stress = [-8.30453364e-11 2.77782401e-10 1.03512173e-10 0.00000000e+00 0.00000000e+00 -1.22395092e-33] energy per atom = -6.681855044073125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0