element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:32:04 -112.999207 6.6105 BFGS: 1 16:32:04 -114.797825 2.1620 BFGS: 2 16:32:04 -115.238680 0.8485 BFGS: 3 16:32:04 -115.312393 0.8720 BFGS: 4 16:32:04 -115.372155 0.8289 BFGS: 5 16:32:04 -115.407633 0.7382 BFGS: 6 16:32:04 -115.446318 0.5905 BFGS: 7 16:32:04 -115.481376 0.4241 BFGS: 8 16:32:04 -115.512392 0.2907 BFGS: 9 16:32:04 -115.535480 0.1937 BFGS: 10 16:32:04 -115.542579 0.1042 BFGS: 11 16:32:04 -115.543581 0.1114 BFGS: 12 16:32:04 -115.544277 0.1070 BFGS: 13 16:32:04 -115.545122 0.0960 BFGS: 14 16:32:04 -115.547169 0.0882 BFGS: 15 16:32:04 -115.550058 0.1063 BFGS: 16 16:32:04 -115.552814 0.0829 BFGS: 17 16:32:04 -115.554125 0.0409 BFGS: 18 16:32:04 -115.554430 0.0196 BFGS: 19 16:32:04 -115.554478 0.0122 BFGS: 20 16:32:04 -115.554494 0.0080 BFGS: 21 16:32:04 -115.554500 0.0068 BFGS: 22 16:32:04 -115.554504 0.0066 BFGS: 23 16:32:04 -115.554510 0.0054 BFGS: 24 16:32:04 -115.554518 0.0043 BFGS: 25 16:32:04 -115.554523 0.0025 BFGS: 26 16:32:04 -115.554524 0.0007 BFGS: 27 16:32:04 -115.554524 0.0001 BFGS: 28 16:32:04 -115.554524 0.0000 BFGS: 29 16:32:04 -115.554524 0.0000 BFGS: 30 16:32:04 -115.554524 0.0000 BFGS: 31 16:32:04 -115.554524 0.0000 BFGS: 32 16:32:04 -115.554524 0.0000 Minimization converged after 32 steps. Maximum force component: 7.240285048587536e-09 eV/Angstrom Maximum stress component: 1.064844286772316e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.77080683e-01 1.57985380e-01 0.00000000e+00] [8.22919317e-01 8.42014620e-01 4.22566830e-36] [8.22919317e-01 1.57985380e-01 0.00000000e+00] [1.77080683e-01 8.42014620e-01 1.56934063e-35] [6.77080683e-01 6.57985380e-01 0.00000000e+00] [3.22919317e-01 3.42014620e-01 6.66491270e-36] [3.22919317e-01 6.57985380e-01 0.00000000e+00] [6.77080683e-01 3.42014620e-01 2.29932205e-35] [1.93845783e-01 4.05273857e-01 5.00000000e-01] [8.06154217e-01 5.94726143e-01 5.00000000e-01] [8.06154217e-01 4.05273857e-01 5.00000000e-01] [1.93845783e-01 5.94726143e-01 5.00000000e-01] [6.93845783e-01 9.05273857e-01 5.00000000e-01] [3.06154217e-01 9.47261428e-02 5.00000000e-01] [3.06154217e-01 9.05273857e-01 5.00000000e-01] [6.93845783e-01 9.47261428e-02 5.00000000e-01]] cellpar = Cell([[4.2585894725963005, 6.616407757916193e-37, 0.0], [6.87691679867925e-36, 8.966031131661413, 0.0], [0.0, 0.0, 2.462976091073275]]) forces = [[ 6.77540604e-09 -1.78113636e-09 0.00000000e+00] [-6.77540604e-09 1.78113636e-09 9.10755726e-32] [-6.77540604e-09 -1.78113636e-09 -1.21434097e-31] [ 6.77540604e-09 1.78113636e-09 0.00000000e+00] [ 6.77540604e-09 -1.78113636e-09 0.00000000e+00] [-6.77540604e-09 1.78113636e-09 6.07170484e-32] [-6.77540604e-09 -1.78113636e-09 -6.83066794e-32] [ 6.77540604e-09 1.78113636e-09 0.00000000e+00] [ 7.24028505e-09 3.24340649e-09 -1.82151145e-31] [-7.24028505e-09 -3.24340649e-09 2.42868194e-31] [-7.24028505e-09 3.24340649e-09 -2.58047456e-31] [ 7.24028505e-09 -3.24340649e-09 1.82151145e-31] [ 7.24028505e-09 3.24340649e-09 1.21434097e-31] [-7.24028505e-09 -3.24340649e-09 2.42868194e-31] [-7.24028505e-09 3.24340649e-09 -2.42868194e-31] [ 7.24028505e-09 -3.24340649e-09 -1.21434097e-31]] stress = [ 6.31967997e-10 -1.06484429e-09 3.22250621e-10 0.00000000e+00 0.00000000e+00 -4.10505079e-45] energy per atom = -7.222157762824354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0