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_001 ==== 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 10:57:11 -29.218159 4.167899 BFGS: 1 10:57:11 -29.156899 2.156172 BFGS: 2 10:57:11 -29.306950 1.410315 BFGS: 3 10:57:11 -29.211701 4.553399 BFGS: 4 10:57:11 -29.357710 0.883179 BFGS: 5 10:57:11 -29.370429 0.543949 BFGS: 6 10:57:11 -29.375293 0.242613 BFGS: 7 10:57:11 -29.376338 0.140863 BFGS: 8 10:57:11 -29.377608 0.010581 BFGS: 9 10:57:11 -29.377612 0.006685 BFGS: 10 10:57:11 -29.377614 0.005522 BFGS: 11 10:57:12 -29.377616 0.003547 BFGS: 12 10:57:12 -29.377616 0.001411 BFGS: 13 10:57:12 -29.377616 0.000194 BFGS: 14 10:57:12 -29.377616 0.000008 BFGS: 15 10:57:12 -29.377616 0.000000 BFGS: 16 10:57:12 -29.377616 0.000000 BFGS: 17 10:57:12 -29.377616 0.000000 Minimization converged after 17 steps. Maximum force component: 4.3539170532791443e-10 eV/Angstrom Maximum stress component: 8.426499101509181e-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, 1.2924115367932374e-20, 5.916852903893722e-38], [-1.2567708080142082, 2.176790892950001, -2.4598908445917422e-36], [-7.173463513156253e-36, 1.814353654946107e-35, 4.126373122956803]]) forces = [[-3.26599728e-31 6.48416299e-32 -4.35391705e-10] [ 4.95708679e-31 -2.86197539e-31 -4.35391705e-10] [ 1.60072594e-31 -6.26057117e-32 4.35391705e-10] [-4.13090566e-31 1.43098770e-31 4.35391705e-10]] stress = [-3.43289894e-11 -3.43289894e-11 8.42649910e-11 4.42207465e-45 3.16909031e-33 -1.49727854e-26] energy per atom = -7.344404039556966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0