element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.058'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 16:33:30 -40.966108 4.939193 BFGS: 1 16:33:31 -41.658876 4.303737 BFGS: 2 16:33:31 -42.259005 3.703784 BFGS: 3 16:33:31 -42.771723 3.138054 BFGS: 4 16:33:32 -43.202068 2.605260 BFGS: 5 16:33:32 -43.554883 2.104113 BFGS: 6 16:33:32 -43.834820 1.633331 BFGS: 7 16:33:32 -44.046337 1.191643 BFGS: 8 16:33:32 -44.193705 0.777794 BFGS: 9 16:33:33 -44.281006 0.390550 BFGS: 10 16:33:33 -44.312139 0.028700 BFGS: 11 16:33:33 -44.312316 0.001052 BFGS: 12 16:33:33 -44.312316 0.000003 BFGS: 13 16:33:34 -44.312316 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.321944554717714e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.78586731e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.92933657e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [7.93084405e-50 5.00000000e-01 0.00000000e+00] [7.93084405e-50 2.67880097e-34 5.00000000e-01]] cellpar = Cell([[4.313713406159975, 2.7892795716132327e-33, -4.0958220066886244e-33], [5.109859669333933e-33, 4.313713406159975, 3.479163663967041e-18], [5.697792629959382e-33, 3.479163663967028e-18, 4.313713406159975]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.32194455e-11 -3.32194455e-11 -3.32194455e-11 -4.93858038e-29 -2.75998449e-35 -1.85822426e-52] energy per atom = -5.539039544331137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0