element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 16:14:20 -29.492329 0.342484 BFGS: 1 16:14:20 -29.495654 0.272358 BFGS: 2 16:14:21 -29.502304 0.145239 BFGS: 3 16:14:21 -29.502643 0.145198 BFGS: 4 16:14:21 -29.509932 0.143319 BFGS: 5 16:14:21 -29.517044 0.139613 BFGS: 6 16:14:21 -29.523906 0.133783 BFGS: 7 16:14:21 -29.530413 0.125473 BFGS: 8 16:14:21 -29.536433 0.114267 BFGS: 9 16:14:21 -29.541811 0.099694 BFGS: 10 16:14:21 -29.546366 0.081222 BFGS: 11 16:14:21 -29.549889 0.058256 BFGS: 12 16:14:21 -29.552137 0.030137 BFGS: 13 16:14:21 -29.552833 0.004014 BFGS: 14 16:14:21 -29.552843 0.002060 BFGS: 15 16:14:21 -29.552844 0.000922 BFGS: 16 16:14:21 -29.552844 0.000018 BFGS: 17 16:14:21 -29.552844 0.000001 BFGS: 18 16:14:21 -29.552844 0.000000 Minimization converged after 18 steps. Maximum force component: 1.3978877802781559e-31 eV/Angstrom Maximum stress component: 8.855879540932373e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.32890802e-37 2.50000000e-01] [1.17059670e-36 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4554013440867415, -2.946682893050844e-18, 6.948624546997195e-33], [-1.2277006720433707, 2.126439940465574, 1.389040317641805e-32], [2.138237057141278e-32, 6.171950363792541e-32, 7.269024735030383]]) forces = [[-8.07070886e-32 1.39788778e-31 9.13133002e-64] [ 8.07070886e-32 -1.39788778e-31 4.19988972e-32] [ 4.03535443e-32 -6.98943890e-32 -5.97317649e-32] [ 1.75705377e-64 5.07167745e-64 5.97317649e-32]] stress = [ 8.85587954e-10 8.85587954e-10 -1.57407704e-10 3.18970998e-33 1.84157989e-33 -2.58973739e-25] energy per atom = -7.388210934128389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0