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_Lee_2006_FeC__MO_856956178669_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 15:41:12 -112.999207 6.610516 BFGS: 1 15:41:12 -114.797824 2.162000 BFGS: 2 15:41:12 -115.238679 0.848467 BFGS: 3 15:41:12 -115.312393 0.871950 BFGS: 4 15:41:12 -115.372155 0.828919 BFGS: 5 15:41:12 -115.407633 0.738215 BFGS: 6 15:41:12 -115.446319 0.590514 BFGS: 7 15:41:12 -115.481376 0.424104 BFGS: 8 15:41:12 -115.512392 0.290667 BFGS: 9 15:41:12 -115.535480 0.193710 BFGS: 10 15:41:12 -115.542579 0.104236 BFGS: 11 15:41:12 -115.543581 0.111376 BFGS: 12 15:41:12 -115.544277 0.107023 BFGS: 13 15:41:12 -115.545122 0.096034 BFGS: 14 15:41:12 -115.547169 0.088185 BFGS: 15 15:41:12 -115.550058 0.106332 BFGS: 16 15:41:12 -115.552814 0.082864 BFGS: 17 15:41:12 -115.554125 0.040912 BFGS: 18 15:41:12 -115.554430 0.019568 BFGS: 19 15:41:12 -115.554478 0.012233 BFGS: 20 15:41:12 -115.554494 0.008035 BFGS: 21 15:41:12 -115.554500 0.006845 BFGS: 22 15:41:12 -115.554504 0.006641 BFGS: 23 15:41:12 -115.554510 0.005406 BFGS: 24 15:41:12 -115.554518 0.004317 BFGS: 25 15:41:12 -115.554523 0.002544 BFGS: 26 15:41:12 -115.554524 0.000657 BFGS: 27 15:41:12 -115.554524 0.000079 BFGS: 28 15:41:12 -115.554524 0.000009 BFGS: 29 15:41:12 -115.554524 0.000002 BFGS: 30 15:41:12 -115.554524 0.000001 BFGS: 31 15:41:12 -115.554524 0.000000 BFGS: 32 15:41:12 -115.554524 0.000000 Minimization converged after 32 steps. Maximum force component: 7.244417933593983e-09 eV/Angstrom Maximum stress component: 1.0669220994556092e-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 1.57985375e-01 0.00000000e+00] [8.22919317e-01 8.42014625e-01 3.33181054e-35] [8.22919317e-01 1.57985375e-01 0.00000000e+00] [1.77080683e-01 8.42014625e-01 8.34830004e-36] [6.77080683e-01 6.57985375e-01 1.63065740e-35] [3.22919317e-01 3.42014625e-01 4.03985209e-36] [3.22919317e-01 6.57985375e-01 0.00000000e+00] [6.77080683e-01 3.42014625e-01 0.00000000e+00] [1.93845781e-01 4.05273855e-01 5.00000000e-01] [8.06154219e-01 5.94726145e-01 5.00000000e-01] [8.06154219e-01 4.05273855e-01 5.00000000e-01] [1.93845781e-01 5.94726145e-01 5.00000000e-01] [6.93845781e-01 9.05273855e-01 5.00000000e-01] [3.06154219e-01 9.47261447e-02 5.00000000e-01] [3.06154219e-01 9.05273855e-01 5.00000000e-01] [6.93845781e-01 9.47261447e-02 5.00000000e-01]] cellpar = Cell([[4.258589460991459, 3.5408634527780018e-37, 0.0], [2.5220106357737467e-36, 8.966031278297516, 0.0], [0.0, 0.0, 2.462976054546966]]) forces = [[ 6.77863736e-09 -1.77622158e-09 0.00000000e+00] [-6.77863736e-09 1.77622158e-09 -2.42868190e-31] [-6.77863736e-09 -1.77622158e-09 1.21434095e-31] [ 6.77863736e-09 1.77622158e-09 0.00000000e+00] [ 6.77863736e-09 -1.77622158e-09 1.21434095e-31] [-6.77863736e-09 1.77622158e-09 0.00000000e+00] [-6.77863736e-09 -1.77622158e-09 0.00000000e+00] [ 6.77863736e-09 1.77622158e-09 0.00000000e+00] [ 7.24441793e-09 3.25872193e-09 0.00000000e+00] [-7.24441793e-09 -3.25872193e-09 0.00000000e+00] [-7.24441793e-09 3.25872193e-09 0.00000000e+00] [ 7.24441793e-09 -3.25872193e-09 0.00000000e+00] [ 7.24441793e-09 3.25872193e-09 7.58963094e-33] [-7.24441793e-09 -3.25872193e-09 0.00000000e+00] [-7.24441793e-09 3.25872193e-09 0.00000000e+00] [ 7.24441793e-09 -3.25872193e-09 0.00000000e+00]] stress = [ 6.33499133e-10 -1.06692210e-09 3.23326741e-10 0.00000000e+00 0.00000000e+00 -2.58252433e-33] energy per atom = -7.222157762698352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0