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_LeeLee_2005_C__MO_996970420049_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 15:22:07 -29.323456 0.3875 BFGS: 1 15:22:07 -29.327310 0.3085 BFGS: 2 15:22:07 -29.333829 0.0097 BFGS: 3 15:22:07 -29.333835 0.0002 BFGS: 4 15:22:07 -29.333835 0.0000 BFGS: 5 15:22:07 -29.333835 0.0000 Minimization converged after 5 steps. Maximum force component: 3.4889402529054237e-32 eV/Angstrom Maximum stress component: 2.7365993799617385e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[1.21624480e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.80130868e-36 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4513408607714364, -4.403182884953076e-19, -3.328529271776921e-53], [-1.2256704303857182, 2.122923458762876, -3.00833996521951e-38], [1.5243885343240733e-45, -2.202417198597778e-37, 8.333199999999998]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.01434059e-32 -3.48894025e-32 -1.50833629e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.01434059e-32 3.48894025e-32 -4.23511001e-68]] stress = [-2.73659938e-13 -2.73659938e-13 1.36299544e-74 -7.23267597e-51 5.00604887e-59 2.33146562e-30] energy per atom = -7.33345871255764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0