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: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== 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 14:30:03 -29.434814 0.232302 BFGS: 1 14:30:03 -29.436254 0.179051 BFGS: 2 14:30:03 -29.438550 0.072764 BFGS: 3 14:30:03 -29.438630 0.072851 BFGS: 4 14:30:03 -29.442351 0.076631 BFGS: 5 14:30:03 -29.446012 0.079823 BFGS: 6 14:30:03 -29.449182 0.138995 BFGS: 7 14:30:03 -29.446218 0.286877 BFGS: 8 14:30:03 -29.454085 0.143521 BFGS: 9 14:30:03 -29.459414 0.092821 BFGS: 10 14:30:03 -29.464445 0.096012 BFGS: 11 14:30:03 -29.469397 0.098076 BFGS: 12 14:30:03 -29.474272 0.098591 BFGS: 13 14:30:03 -29.479015 0.097096 BFGS: 14 14:30:03 -29.483548 0.093227 BFGS: 15 14:30:03 -29.487761 0.111859 BFGS: 16 14:30:03 -29.491513 0.133498 BFGS: 17 14:30:03 -29.494626 0.151504 BFGS: 18 14:30:03 -29.496902 0.164825 BFGS: 19 14:30:03 -29.498176 0.169613 BFGS: 20 14:30:03 -29.498582 0.157734 BFGS: 21 14:30:03 -29.499071 0.126617 BFGS: 22 14:30:03 -29.499889 0.039931 BFGS: 23 14:30:03 -29.500083 0.004948 BFGS: 24 14:30:03 -29.500101 0.001377 BFGS: 25 14:30:03 -29.500102 0.000186 BFGS: 26 14:30:03 -29.500102 0.000007 BFGS: 27 14:30:03 -29.500102 0.000000 BFGS: 28 14:30:03 -29.500102 0.000000 Minimization converged after 28 steps. Maximum force component: 4.848565577325211e-31 eV/Angstrom Maximum stress component: 1.266238506100835e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[1.76519915e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 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([[2.458514825736894, 3.2057401005826673e-18, 1.4477809392038529e-31], [-1.229257412868447, 2.129136294668823, 2.8955515532981603e-31], [4.108676173563219e-31, 1.186075487871448e-30, 6.692239392887714]]) forces = [[ 3.03035349e-32 1.74957540e-32 4.75873227e-63] [-1.21214139e-31 6.99830160e-32 4.75870682e-63] [ 3.43440062e-31 -2.44940556e-31 -6.87401826e-33] [-4.84856558e-31 2.79932064e-31 6.87401826e-33]] stress = [ 1.26623851e-10 1.26623851e-10 6.46008810e-11 -2.81658031e-36 9.75252553e-37 8.43315226e-27] energy per atom = -7.375025486884278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0