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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 14:31:37 -29.167454 0.870491 BFGS: 1 14:31:37 -29.177590 0.727881 BFGS: 2 14:31:37 -29.198877 0.102340 BFGS: 3 14:31:37 -29.199380 0.058668 BFGS: 4 14:31:37 -29.199448 0.018586 BFGS: 5 14:31:38 -29.199459 0.014423 BFGS: 6 14:31:38 -29.199473 0.005806 BFGS: 7 14:31:38 -29.199476 0.002321 BFGS: 8 14:31:38 -29.199477 0.000320 BFGS: 9 14:31:38 -29.199477 0.000018 BFGS: 10 14:31:38 -29.199477 0.000001 BFGS: 11 14:31:38 -29.199477 0.000000 BFGS: 12 14:31:38 -29.199477 0.000000 Minimization converged after 12 steps. Maximum force component: 3.192186349238943e-10 eV/Angstrom Maximum stress component: 7.398822268043335e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.06250498] [0.66666666 0.33333334 0.56250498] [0.66666666 0.33333334 0.93749502] [0.33333333 0.66666667 0.43749502]] cellpar = Cell([[2.5150844163636172, 9.447832405375785e-20, -6.003518894460349e-40], [-1.2575422081818086, 2.178126997233252, -2.636618866920635e-39], [-4.4854693557999235e-37, -2.6723557726470228e-36, 4.107288987898783]]) forces = [[-1.03336030e-31 1.78983254e-31 -3.19218635e-10] [-4.13344119e-32 7.15933014e-32 -3.19218635e-10] [ 2.79007280e-31 -4.83254785e-31 3.19218635e-10] [ 1.24003236e-31 -2.14779904e-31 3.19218635e-10]] stress = [-1.99921887e-11 -1.99921887e-11 -7.39882227e-11 -1.37778674e-33 7.95465545e-34 -4.22435608e-27] energy per atom = -7.299869188681514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0