element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 17:42:54 -104.657665 7.5828 BFGS: 1 17:42:54 -108.430636 1.7580 BFGS: 2 17:42:54 -108.645998 0.5633 BFGS: 3 17:42:54 -108.660102 0.5401 BFGS: 4 17:42:54 -108.730475 0.3994 BFGS: 5 17:42:54 -108.779871 0.2624 BFGS: 6 17:42:54 -108.809370 0.1293 BFGS: 7 17:42:54 -108.819251 0.0170 BFGS: 8 17:42:54 -108.819276 0.0056 BFGS: 9 17:42:54 -108.819279 0.0006 BFGS: 10 17:42:54 -108.819279 0.0000 BFGS: 11 17:42:54 -108.819279 0.0000 BFGS: 12 17:42:54 -108.819279 0.0000 BFGS: 13 17:42:54 -108.819279 0.0000 Minimization converged after 13 steps. Maximum force component: 4.087932284346788e-10 eV/Angstrom Maximum stress component: 2.903142430088868e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.17021309 0.17021309 0.17021309] [0.82978691 0.82978691 0.17021309] [0.82978691 0.17021309 0.82978691] [0.17021309 0.82978691 0.82978691] [0.17021309 0.17021309 0.82978691] [0.82978691 0.82978691 0.82978691] [0.17021309 0.82978691 0.17021309] [0.82978691 0.17021309 0.17021309] [0.67021309 0.67021309 0.67021309] [0.32978691 0.32978691 0.67021309] [0.32978691 0.67021309 0.32978691] [0.67021309 0.32978691 0.32978691] [0.67021309 0.67021309 0.32978691] [0.32978691 0.32978691 0.32978691] [0.67021309 0.32978691 0.67021309] [0.32978691 0.67021309 0.67021309]] cellpar = Cell([[4.945042520519576, 2.25256880921536e-32, -2.9334759842013873e-33], [1.6490131875447523e-32, 4.945042520519576, -7.422830368043574e-18], [6.665409095331763e-33, -7.422830368043602e-18, 4.945042520519576]]) forces = [[-4.08793228e-10 -4.08793228e-10 -4.08793228e-10] [ 4.08793228e-10 4.08793228e-10 -4.08793228e-10] [ 4.08793228e-10 -4.08793228e-10 4.08793228e-10] [-4.08793228e-10 4.08793228e-10 4.08793228e-10] [-4.08793228e-10 -4.08793228e-10 4.08793228e-10] [ 4.08793228e-10 4.08793228e-10 4.08793228e-10] [-4.08793228e-10 4.08793228e-10 -4.08793228e-10] [ 4.08793228e-10 -4.08793228e-10 -4.08793228e-10] [-4.08793228e-10 -4.08793228e-10 -4.08793228e-10] [ 4.08793228e-10 4.08793228e-10 -4.08793228e-10] [ 4.08793228e-10 -4.08793228e-10 4.08793228e-10] [-4.08793228e-10 4.08793228e-10 4.08793228e-10] [-4.08793228e-10 -4.08793228e-10 4.08793228e-10] [ 4.08793228e-10 4.08793228e-10 4.08793228e-10] [-4.08793228e-10 4.08793228e-10 -4.08793228e-10] [ 4.08793228e-10 -4.08793228e-10 -4.08793228e-10]] stress = [-2.90314243e-11 -2.90314243e-11 -2.90314243e-11 -1.17882272e-27 -3.36038579e-34 -1.31845598e-50] energy per atom = -6.8012049122306815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0