element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', '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: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 18:13:22 -76.326346 3.725611 BFGS: 1 18:13:22 -77.594558 3.069736 BFGS: 2 18:13:22 -78.952262 3.291916 BFGS: 3 18:13:22 -80.843358 3.481604 BFGS: 4 18:13:22 -82.296905 4.771504 BFGS: 5 18:13:22 -84.389412 9.865053 BFGS: 6 18:13:22 -86.256028 6.749113 BFGS: 7 18:13:22 -87.764209 2.866354 BFGS: 8 18:13:22 -89.293676 3.025777 BFGS: 9 18:13:22 -90.712812 2.500769 BFGS: 10 18:13:22 -91.399265 3.261030 BFGS: 11 18:13:22 -91.941863 5.556638 BFGS: 12 18:13:22 -92.452140 7.573061 BFGS: 13 18:13:22 -93.044180 7.861046 BFGS: 14 18:13:22 -93.662560 6.467744 BFGS: 15 18:13:22 -94.173424 4.299283 BFGS: 16 18:13:22 -94.503524 2.533968 BFGS: 17 18:13:22 -94.758331 1.349644 BFGS: 18 18:13:22 -94.957333 0.600118 BFGS: 19 18:13:23 -95.049735 0.826678 BFGS: 20 18:13:23 -95.074041 0.861632 BFGS: 21 18:13:23 -95.171965 0.783586 BFGS: 22 18:13:23 -95.255771 0.700581 BFGS: 23 18:13:23 -95.332401 0.652459 BFGS: 24 18:13:23 -95.404316 0.654601 BFGS: 25 18:13:23 -95.472281 0.651559 BFGS: 26 18:13:23 -95.536622 0.643589 BFGS: 27 18:13:23 -95.597617 0.674720 BFGS: 28 18:13:24 -95.655615 0.707106 BFGS: 29 18:13:24 -95.710538 0.737073 BFGS: 30 18:13:24 -95.763022 0.760819 BFGS: 31 18:13:24 -95.813118 0.777419 BFGS: 32 18:13:24 -95.860803 0.786354 BFGS: 33 18:13:24 -95.906083 0.787062 BFGS: 34 18:13:24 -95.949030 0.778835 BFGS: 35 18:13:24 -95.989773 0.760794 BFGS: 36 18:13:24 -96.028472 0.731820 BFGS: 37 18:13:24 -96.065268 0.690481 BFGS: 38 18:13:24 -96.100218 0.634894 BFGS: 39 18:13:24 -96.133240 0.651656 BFGS: 40 18:13:24 -96.164082 0.658748 BFGS: 41 18:13:24 -96.262183 2.158427 BFGS: 42 18:13:24 -96.853772 4.392212 BFGS: 43 18:13:24 -98.610318 3.485617 BFGS: 44 18:13:24 -99.301742 1.469673 BFGS: 45 18:13:24 -99.505259 1.031673 BFGS: 46 18:13:25 -99.639296 0.406279 BFGS: 47 18:13:25 -99.662115 0.379269 BFGS: 48 18:13:25 -99.670498 0.328042 BFGS: 49 18:13:25 -99.678492 0.287464 BFGS: 50 18:13:25 -99.695352 0.379110 BFGS: 51 18:13:25 -99.713513 0.405292 BFGS: 52 18:13:25 -99.725036 0.263040 BFGS: 53 18:13:25 -99.727957 0.145786 BFGS: 54 18:13:25 -99.729689 0.098166 BFGS: 55 18:13:25 -99.730973 0.059830 BFGS: 56 18:13:25 -99.731772 0.042710 BFGS: 57 18:13:25 -99.732025 0.037493 BFGS: 58 18:13:25 -99.732163 0.035909 BFGS: 59 18:13:25 -99.732335 0.033610 BFGS: 60 18:13:25 -99.732500 0.029625 BFGS: 61 18:13:25 -99.732590 0.025387 BFGS: 62 18:13:25 -99.732632 0.022756 BFGS: 63 18:13:25 -99.732676 0.024926 BFGS: 64 18:13:25 -99.732743 0.026779 BFGS: 65 18:13:26 -99.732808 0.018299 BFGS: 66 18:13:26 -99.732835 0.005876 BFGS: 67 18:13:26 -99.732839 0.000789 BFGS: 68 18:13:26 -99.732839 0.000079 BFGS: 69 18:13:26 -99.732839 0.000008 BFGS: 70 18:13:26 -99.732839 0.000000 BFGS: 71 18:13:26 -99.732839 0.000000 BFGS: 72 18:13:26 -99.732839 0.000000 Minimization converged after 72 steps. Maximum force component: 4.513974431365429e-09 eV/Angstrom Maximum stress component: 2.930748469228855e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.17087496 0.82912504 0.6710091 ] [0.17087496 0.34174992 0.6710091 ] [0.65825008 0.82912504 0.6710091 ] [0.82912504 0.17087496 0.1710091 ] [0.82912504 0.65825008 0.1710091 ] [0.34174992 0.17087496 0.1710091 ] [0.33333333 0.66666667 0.89759814] [0.66666667 0.33333333 0.39759814] [0.55508451 0.44491549 0.92088967] [0.55508451 0.11016903 0.92088967] [0.88983097 0.44491549 0.92088967] [0.44491549 0.55508451 0.42088967] [0.44491549 0.88983097 0.42088967] [0.11016903 0.55508451 0.42088967] [0.16126265 0.83873735 0.09047703] [0.16126265 0.32252529 0.09047703] [0.67747471 0.83873735 0.09047703] [0.83873735 0.16126265 0.59047703] [0.83873735 0.67747471 0.59047703] [0.32252529 0.16126265 0.59047703]] cellpar = Cell([[6.706242907383064, 2.0247298796260226e-17, -2.9132110956449703e-36], [-3.353121453691532, 5.807776721742937, 3.0081281714544793e-36], [-8.381202646402991e-36, 2.5772870468582304e-36, 4.586078169289588]]) forces = [[-8.67371307e-10 5.00777058e-10 -1.79823485e-10] [ 5.22315144e-26 -1.00155412e-09 -1.79823485e-10] [ 8.67371307e-10 5.00777058e-10 -1.79823485e-10] [ 8.67371307e-10 -5.00777058e-10 -1.79823485e-10] [ 5.11660621e-26 1.00155412e-09 -1.79823485e-10] [-8.67371307e-10 -5.00777058e-10 -1.79823485e-10] [ 3.35809605e-31 -5.81639297e-31 1.22390975e-09] [-2.20428869e-31 -3.81794000e-31 1.22390975e-09] [ 1.99415625e-09 -1.15132665e-09 4.28582822e-09] [-2.48938019e-25 2.30265329e-09 4.28582822e-09] [-1.99415625e-09 -1.15132665e-09 4.28582822e-09] [-1.99415625e-09 1.15132665e-09 4.28582822e-09] [ 4.21428662e-26 -2.30265329e-09 4.28582822e-09] [ 1.99415625e-09 1.15132665e-09 4.28582822e-09] [-2.24075481e-10 1.29370040e-10 -4.51397443e-09] [ 2.33722829e-27 -2.58740079e-10 -4.51397443e-09] [ 2.24075481e-10 1.29370040e-10 -4.51397443e-09] [ 2.24075481e-10 -1.29370040e-10 -4.51397443e-09] [ 1.84312634e-27 2.58740079e-10 -4.51397443e-09] [-2.24075481e-10 -1.29370040e-10 -4.51397443e-09]] stress = [-7.34695708e-11 -7.34695708e-11 -2.93074847e-10 2.83458176e-46 -2.04812195e-46 6.40923629e-28] energy per atom = -4.986641974433752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0