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 16:42:39 -79.330335 2.919360 BFGS: 1 16:42:39 -79.562109 2.669350 BFGS: 2 16:42:40 -80.056098 2.529800 BFGS: 3 16:42:40 -80.455167 2.385788 BFGS: 4 16:42:40 -80.818423 2.243308 BFGS: 5 16:42:40 -81.155902 2.104014 BFGS: 6 16:42:40 -81.470788 1.968412 BFGS: 7 16:42:40 -81.764527 1.836619 BFGS: 8 16:42:41 -82.038016 1.708617 BFGS: 9 16:42:41 -82.291952 1.584340 BFGS: 10 16:42:41 -82.526954 1.463708 BFGS: 11 16:42:42 -82.743602 1.346634 BFGS: 12 16:42:42 -82.942449 1.233029 BFGS: 13 16:42:42 -83.124031 1.122804 BFGS: 14 16:42:42 -83.288868 1.015876 BFGS: 15 16:42:42 -83.437468 0.912166 BFGS: 16 16:42:43 -83.570321 0.811578 BFGS: 17 16:42:43 -83.687912 0.714146 BFGS: 18 16:42:43 -83.790769 0.620146 BFGS: 19 16:42:43 -83.879455 0.529531 BFGS: 20 16:42:43 -83.954498 0.442217 BFGS: 21 16:42:43 -84.016396 0.358120 BFGS: 22 16:42:44 -84.065626 0.277157 BFGS: 23 16:42:44 -84.102644 0.199256 BFGS: 24 16:42:44 -84.127892 0.124355 BFGS: 25 16:42:44 -84.141791 0.052418 BFGS: 26 16:42:44 -84.145006 0.011889 BFGS: 27 16:42:44 -84.145016 0.006904 BFGS: 28 16:42:44 -84.145019 0.002388 BFGS: 29 16:42:44 -84.145020 0.000164 BFGS: 30 16:42:44 -84.145020 0.000035 BFGS: 31 16:42:44 -84.145020 0.000004 BFGS: 32 16:42:45 -84.145020 0.000000 BFGS: 33 16:42:45 -84.145020 0.000000 Minimization converged after 33 steps. Maximum force component: 3.3798785992189576e-10 eV/Angstrom Maximum stress component: 6.485370916760424e-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, -7.406948649741959e-33, 1.0358221058380701e-33], [-7.210186738640799e-33, 5.266514072001747, 9.870469572418721e-19], [-1.3248563854817016e-33, 9.870469572418739e-19, 5.266514072001747]]) forces = [[ 3.3798786e-10 3.3798786e-10 3.3798786e-10] [-3.3798786e-10 -3.3798786e-10 3.3798786e-10] [-3.3798786e-10 3.3798786e-10 -3.3798786e-10] [ 3.3798786e-10 -3.3798786e-10 -3.3798786e-10] [ 3.3798786e-10 3.3798786e-10 -3.3798786e-10] [-3.3798786e-10 -3.3798786e-10 -3.3798786e-10] [ 3.3798786e-10 -3.3798786e-10 3.3798786e-10] [-3.3798786e-10 3.3798786e-10 3.3798786e-10] [ 3.3798786e-10 3.3798786e-10 3.3798786e-10] [-3.3798786e-10 -3.3798786e-10 3.3798786e-10] [-3.3798786e-10 3.3798786e-10 -3.3798786e-10] [ 3.3798786e-10 -3.3798786e-10 -3.3798786e-10] [ 3.3798786e-10 3.3798786e-10 -3.3798786e-10] [-3.3798786e-10 -3.3798786e-10 -3.3798786e-10] [ 3.3798786e-10 -3.3798786e-10 3.3798786e-10] [-3.3798786e-10 3.3798786e-10 3.3798786e-10]] stress = [-6.48537092e-11 -6.48537092e-11 -6.48537092e-11 3.49502091e-28 1.25913308e-33 -3.91455953e-51] energy per atom = -5.259063733002491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0