element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:27 -109.054887 4.6536 BFGS: 1 16:14:27 -109.817181 2.0905 BFGS: 2 16:14:27 -109.625313 4.7362 BFGS: 3 16:14:27 -109.948241 0.7948 BFGS: 4 16:14:27 -109.969135 0.7475 BFGS: 5 16:14:27 -110.028615 0.5898 BFGS: 6 16:14:27 -110.072465 0.4973 BFGS: 7 16:14:27 -110.106990 0.4665 BFGS: 8 16:14:27 -110.132919 0.3512 BFGS: 9 16:14:27 -110.148289 0.1664 BFGS: 10 16:14:27 -110.151012 0.0591 BFGS: 11 16:14:27 -110.151502 0.0577 BFGS: 12 16:14:27 -110.151725 0.0583 BFGS: 13 16:14:27 -110.151898 0.0567 BFGS: 14 16:14:27 -110.152284 0.0473 BFGS: 15 16:14:27 -110.152659 0.0302 BFGS: 16 16:14:27 -110.152864 0.0147 BFGS: 17 16:14:27 -110.152904 0.0164 BFGS: 18 16:14:27 -110.152912 0.0159 BFGS: 19 16:14:27 -110.152921 0.0142 BFGS: 20 16:14:27 -110.152937 0.0100 BFGS: 21 16:14:27 -110.152952 0.0045 BFGS: 22 16:14:27 -110.152959 0.0016 BFGS: 23 16:14:27 -110.152960 0.0004 BFGS: 24 16:14:27 -110.152960 0.0001 BFGS: 25 16:14:27 -110.152960 0.0001 BFGS: 26 16:14:27 -110.152960 0.0001 BFGS: 27 16:14:27 -110.152960 0.0001 BFGS: 28 16:14:27 -110.152960 0.0001 BFGS: 29 16:14:27 -110.152960 0.0000 BFGS: 30 16:14:27 -110.152960 0.0000 BFGS: 31 16:14:27 -110.152960 0.0000 BFGS: 32 16:14:27 -110.152960 0.0000 BFGS: 33 16:14:28 -110.152960 0.0000 Minimization converged after 33 steps. Maximum force component: 4.982226467663469e-09 eV/Angstrom Maximum stress component: 2.2327749391020444e-10 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 = [[0.05366571 0. 0.11657957] [0.94633429 0. 0.88342043] [0.55366571 0.5 0.11657957] [0.44633429 0.5 0.88342043] [0.55251771 0. 0.35213363] [0.44748229 0. 0.64786637] [0.05251771 0.5 0.35213363] [0.94748229 0.5 0.64786637] [0.21468648 0. 0.94231494] [0.78531352 0. 0.05768506] [0.71468648 0.5 0.94231494] [0.28531352 0.5 0.05768506] [0.73013718 0. 0.41493467] [0.26986282 0. 0.58506533] [0.23013718 0.5 0.41493467] [0.76986282 0.5 0.58506533]] cellpar = Cell([[9.380450875226554, -1.7863245399796046e-18, -0.03415988490294073], [-4.873105284230463e-19, 2.561424031249374, -8.411495914039859e-19], [0.5028852644368482, -1.475255759979442e-18, 4.1449416876306815]]) forces = [[ 9.06533894e-10 8.27989004e-28 -3.01118390e-09] [-9.06533894e-10 -8.27989004e-28 3.01118390e-09] [ 9.06533894e-10 8.27989004e-28 -3.01118390e-09] [-9.06533894e-10 -8.27989004e-28 3.01118390e-09] [-1.23529478e-09 1.10744159e-27 -2.61736040e-09] [ 1.23529478e-09 -1.10744159e-27 2.61736040e-09] [-1.23529478e-09 1.10747316e-27 -2.61736040e-09] [ 1.23529478e-09 -1.10744159e-27 2.61736040e-09] [-3.56782951e-09 -2.46504444e-28 2.79649063e-09] [ 3.56782951e-09 2.46488658e-28 -2.79649063e-09] [-3.56782951e-09 -2.46504444e-28 2.79649063e-09] [ 3.56782951e-09 2.46488658e-28 -2.79649063e-09] [ 4.98222647e-09 -9.51873169e-28 -8.61986549e-12] [-4.98222647e-09 9.51904741e-28 8.61986549e-12] [ 4.98222647e-09 -9.51810025e-28 -8.61986549e-12] [-4.98222647e-09 9.51873169e-28 8.61986549e-12]] stress = [ 3.25961862e-11 5.66640182e-11 -2.23277494e-10 1.25691632e-26 -6.55843692e-11 5.29685482e-30] energy per atom = -6.8845600033553005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0