element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 15:26:23 -29.867496 0.6868 BFGS: 1 15:26:23 -29.873239 0.5246 BFGS: 2 15:26:23 -29.882459 0.3554 BFGS: 3 15:26:23 -29.891449 0.0704 BFGS: 4 15:26:23 -29.891589 0.0604 BFGS: 5 15:26:23 -29.891930 0.0226 BFGS: 6 15:26:23 -29.891953 0.0074 BFGS: 7 15:26:23 -29.891954 0.0004 BFGS: 8 15:26:23 -29.891954 0.0000 BFGS: 9 15:26:23 -29.891954 0.0000 BFGS: 10 15:26:23 -29.891954 0.0000 Minimization converged after 10 steps. Maximum force component: 9.24092372807823e-09 eV/Angstrom Maximum stress component: 9.19517971016237e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.0625 ] [0.66666666 0.33333334 0.5625 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.4375 ]] cellpar = Cell([[2.5146790938771595, -1.0369414127127767e-19, 5.597000226008234e-37], [-1.2573395469385797, 2.1777759776632544, -1.5793927483657843e-36], [1.4646197915912385e-36, -6.457261995444855e-36, 4.106453764005389]]) forces = [[ 3.30622004e-31 1.45310316e-44 -9.24092373e-09] [-1.07452151e-30 1.43163527e-31 -9.24092373e-09] [-6.61244009e-31 5.72654110e-31 9.24092373e-09] [-1.23983252e-31 -3.57908819e-31 9.24092373e-09]] stress = [ 2.65983892e-10 2.65983892e-10 -9.19517971e-10 -1.10263127e-32 -6.36604463e-33 6.59135351e-26] energy per atom = -7.47298851045642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0