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: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== 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 15:30:51 -29.218159 4.167899 BFGS: 1 15:30:51 -29.156899 2.156172 BFGS: 2 15:30:51 -29.306950 1.410315 BFGS: 3 15:30:51 -29.211701 4.553399 BFGS: 4 15:30:51 -29.357710 0.883179 BFGS: 5 15:30:51 -29.370429 0.543949 BFGS: 6 15:30:51 -29.375293 0.242613 BFGS: 7 15:30:51 -29.376338 0.140863 BFGS: 8 15:30:51 -29.377608 0.010581 BFGS: 9 15:30:51 -29.377612 0.006685 BFGS: 10 15:30:51 -29.377614 0.005522 BFGS: 11 15:30:51 -29.377616 0.003547 BFGS: 12 15:30:51 -29.377616 0.001411 BFGS: 13 15:30:51 -29.377616 0.000194 BFGS: 14 15:30:51 -29.377616 0.000008 BFGS: 15 15:30:51 -29.377616 0.000000 BFGS: 16 15:30:51 -29.377616 0.000000 BFGS: 17 15:30:51 -29.377616 0.000000 Minimization converged after 17 steps. Maximum force component: 4.3539014754623295e-10 eV/Angstrom Maximum stress component: 8.42646369595159e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.06910118] [0.66666666 0.33333334 0.56910118] [0.66666666 0.33333334 0.93089882] [0.33333333 0.66666667 0.43089882]] cellpar = Cell([[2.5135416160284163, 3.116003810806711e-18, 1.9078947680878998e-36], [-1.2567708080142082, 2.176790892950002, 3.342750461830126e-36], [-1.1207697678888337e-35, 1.3189821943248112e-35, 4.126373122956805]]) forces = [[-3.30472452e-31 -1.39212060e-45 -4.35390148e-10] [ 6.19635848e-32 3.57746924e-32 -4.35390148e-10] [-1.18256905e-45 1.39171092e-45 4.35390148e-10] [ 2.06545283e-32 -1.78873462e-31 4.35390148e-10]] stress = [-3.43281036e-11 -3.43281036e-11 8.42646370e-11 -1.87541702e-32 -7.92272578e-34 -9.06979278e-27] energy per atom = -7.344404039556965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0