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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 17:42:53 -79.330335 2.9194 BFGS: 1 17:42:53 -79.562109 2.6694 BFGS: 2 17:42:53 -80.056098 2.5298 BFGS: 3 17:42:53 -80.455167 2.3858 BFGS: 4 17:42:53 -80.818423 2.2433 BFGS: 5 17:42:53 -81.155902 2.1040 BFGS: 6 17:42:53 -81.470788 1.9684 BFGS: 7 17:42:53 -81.764527 1.8366 BFGS: 8 17:42:53 -82.038016 1.7086 BFGS: 9 17:42:53 -82.291952 1.5843 BFGS: 10 17:42:53 -82.526954 1.4637 BFGS: 11 17:42:54 -82.743602 1.3466 BFGS: 12 17:42:54 -82.942449 1.2330 BFGS: 13 17:42:54 -83.124031 1.1228 BFGS: 14 17:42:54 -83.288868 1.0159 BFGS: 15 17:42:54 -83.437468 0.9122 BFGS: 16 17:42:54 -83.570321 0.8116 BFGS: 17 17:42:54 -83.687912 0.7141 BFGS: 18 17:42:54 -83.790769 0.6201 BFGS: 19 17:42:54 -83.879455 0.5295 BFGS: 20 17:42:54 -83.954498 0.4422 BFGS: 21 17:42:54 -84.016396 0.3581 BFGS: 22 17:42:54 -84.065626 0.2772 BFGS: 23 17:42:54 -84.102644 0.1993 BFGS: 24 17:42:54 -84.127892 0.1244 BFGS: 25 17:42:54 -84.141791 0.0524 BFGS: 26 17:42:54 -84.145006 0.0119 BFGS: 27 17:42:54 -84.145016 0.0069 BFGS: 28 17:42:54 -84.145019 0.0024 BFGS: 29 17:42:54 -84.145020 0.0002 BFGS: 30 17:42:54 -84.145020 0.0000 BFGS: 31 17:42:54 -84.145020 0.0000 BFGS: 32 17:42:54 -84.145020 0.0000 BFGS: 33 17:42:54 -84.145020 0.0000 Minimization converged after 33 steps. Maximum force component: 3.380115770612591e-10 eV/Angstrom Maximum stress component: 6.485367376715249e-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 = [[0.16221069 0.16221069 0.16221069] [0.83778931 0.83778931 0.16221069] [0.83778931 0.16221069 0.83778931] [0.16221069 0.83778931 0.83778931] [0.16221069 0.16221069 0.83778931] [0.83778931 0.83778931 0.83778931] [0.16221069 0.83778931 0.16221069] [0.83778931 0.16221069 0.16221069] [0.66221069 0.66221069 0.66221069] [0.33778931 0.33778931 0.66221069] [0.33778931 0.66221069 0.33778931] [0.66221069 0.33778931 0.33778931] [0.66221069 0.66221069 0.33778931] [0.33778931 0.33778931 0.33778931] [0.66221069 0.33778931 0.66221069] [0.33778931 0.66221069 0.66221069]] cellpar = Cell([[5.266514072001747, 1.995514528823416e-32, -4.2207289707931014e-32], [-3.735423114682151e-32, 5.266514072001747, -2.078952817532127e-17], [9.907799213285344e-33, -2.0789528175321307e-17, 5.266514072001747]]) forces = [[ 3.38011577e-10 3.38011577e-10 3.38011577e-10] [-3.38011577e-10 -3.38011577e-10 3.38011577e-10] [-3.38011577e-10 3.38011577e-10 -3.38011577e-10] [ 3.38011577e-10 -3.38011577e-10 -3.38011577e-10] [ 3.38011577e-10 3.38011577e-10 -3.38011577e-10] [-3.38011577e-10 -3.38011577e-10 -3.38011577e-10] [ 3.38011577e-10 -3.38011577e-10 3.38011577e-10] [-3.38011577e-10 3.38011577e-10 3.38011577e-10] [ 3.38011577e-10 3.38011577e-10 3.38011577e-10] [-3.38011577e-10 -3.38011577e-10 3.38011577e-10] [-3.38011577e-10 3.38011577e-10 -3.38011577e-10] [ 3.38011577e-10 -3.38011577e-10 -3.38011577e-10] [ 3.38011577e-10 3.38011577e-10 -3.38011577e-10] [-3.38011577e-10 -3.38011577e-10 -3.38011577e-10] [ 3.38011577e-10 -3.38011577e-10 3.38011577e-10] [-3.38011577e-10 3.38011577e-10 3.38011577e-10]] stress = [-6.48536738e-11 -6.48536738e-11 -6.48536738e-11 1.52252273e-26 2.96266606e-33 -3.42057774e-49] energy per atom = -5.2590637330024945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0