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: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 15:30:30 -29.370085 0.467051 BFGS: 1 15:30:30 -29.373582 0.375710 BFGS: 2 15:30:30 -29.380512 0.238151 BFGS: 3 15:30:30 -29.386601 0.037499 BFGS: 4 15:30:30 -29.386622 0.005077 BFGS: 5 15:30:30 -29.386623 0.004313 BFGS: 6 15:30:31 -29.386625 0.003215 BFGS: 7 15:30:31 -29.386625 0.001325 BFGS: 8 15:30:31 -29.386625 0.000127 BFGS: 9 15:30:31 -29.386625 0.000004 BFGS: 10 15:30:31 -29.386625 0.000000 BFGS: 11 15:30:31 -29.386625 0.000000 Minimization converged after 11 steps. Maximum force component: 6.705154260796911e-09 eV/Angstrom Maximum stress component: 2.113051165209034e-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([[2.5261863041053068, -3.1932862791031257e-20, 8.252109991011157e-38], [-1.2630931520526534, 2.1877415140475174, 2.1336829752440815e-37], [1.7845477892295708e-36, -4.5754275030988175e-36, 4.125244960147277]]) forces = [[-8.30337339e-32 4.31455938e-31 -6.70515426e-09] [-3.32134936e-31 7.43688310e-45 -6.70515426e-09] [-2.49101202e-31 1.43818646e-31 6.70515426e-09] [ 3.32134936e-31 -7.43688310e-45 6.70515426e-09]] stress = [ 2.11305117e-10 2.11305117e-10 -1.48756876e-11 3.64202935e-33 -2.19584666e-47 6.69304204e-26] energy per atom = -7.346656256065102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0