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 16:08:58 -76.326346 3.7256 BFGS: 1 16:08:58 -77.594558 3.0697 BFGS: 2 16:08:58 -78.952262 3.2919 BFGS: 3 16:08:59 -80.843358 3.4816 BFGS: 4 16:08:59 -82.296905 4.7715 BFGS: 5 16:08:59 -84.389412 9.8651 BFGS: 6 16:08:59 -86.256028 6.7491 BFGS: 7 16:08:59 -87.764209 2.8664 BFGS: 8 16:08:59 -89.293676 3.0258 BFGS: 9 16:08:59 -90.712812 2.5008 BFGS: 10 16:08:59 -91.399265 3.2610 BFGS: 11 16:08:59 -91.941863 5.5566 BFGS: 12 16:08:59 -92.452140 7.5731 BFGS: 13 16:08:59 -93.044180 7.8610 BFGS: 14 16:08:59 -93.662560 6.4677 BFGS: 15 16:08:59 -94.173424 4.2993 BFGS: 16 16:08:59 -94.503524 2.5340 BFGS: 17 16:08:59 -94.758331 1.3496 BFGS: 18 16:08:59 -94.957333 0.6001 BFGS: 19 16:08:59 -95.049735 0.8267 BFGS: 20 16:08:59 -95.074041 0.8616 BFGS: 21 16:08:59 -95.171965 0.7836 BFGS: 22 16:08:59 -95.255771 0.7006 BFGS: 23 16:08:59 -95.332401 0.6525 BFGS: 24 16:08:59 -95.404316 0.6546 BFGS: 25 16:08:59 -95.472281 0.6516 BFGS: 26 16:08:59 -95.536622 0.6436 BFGS: 27 16:08:59 -95.597617 0.6747 BFGS: 28 16:08:59 -95.655615 0.7071 BFGS: 29 16:08:59 -95.710538 0.7371 BFGS: 30 16:08:59 -95.763022 0.7608 BFGS: 31 16:08:59 -95.813118 0.7774 BFGS: 32 16:08:59 -95.860803 0.7864 BFGS: 33 16:08:59 -95.906083 0.7871 BFGS: 34 16:08:59 -95.949030 0.7788 BFGS: 35 16:08:59 -95.989773 0.7608 BFGS: 36 16:08:59 -96.028472 0.7318 BFGS: 37 16:08:59 -96.065268 0.6905 BFGS: 38 16:09:00 -96.100218 0.6349 BFGS: 39 16:09:00 -96.133240 0.6517 BFGS: 40 16:09:00 -96.164082 0.6587 BFGS: 41 16:09:00 -96.262183 2.1584 BFGS: 42 16:09:00 -96.853772 4.3922 BFGS: 43 16:09:00 -98.610318 3.4856 BFGS: 44 16:09:00 -99.301742 1.4697 BFGS: 45 16:09:00 -99.505259 1.0317 BFGS: 46 16:09:00 -99.639296 0.4063 BFGS: 47 16:09:00 -99.662115 0.3793 BFGS: 48 16:09:00 -99.670498 0.3280 BFGS: 49 16:09:00 -99.678492 0.2875 BFGS: 50 16:09:00 -99.695352 0.3791 BFGS: 51 16:09:00 -99.713513 0.4053 BFGS: 52 16:09:00 -99.725036 0.2630 BFGS: 53 16:09:00 -99.727957 0.1458 BFGS: 54 16:09:00 -99.729689 0.0982 BFGS: 55 16:09:00 -99.730973 0.0598 BFGS: 56 16:09:00 -99.731772 0.0427 BFGS: 57 16:09:00 -99.732025 0.0375 BFGS: 58 16:09:00 -99.732163 0.0359 BFGS: 59 16:09:00 -99.732335 0.0336 BFGS: 60 16:09:00 -99.732500 0.0296 BFGS: 61 16:09:00 -99.732590 0.0254 BFGS: 62 16:09:00 -99.732632 0.0228 BFGS: 63 16:09:00 -99.732676 0.0249 BFGS: 64 16:09:00 -99.732743 0.0268 BFGS: 65 16:09:01 -99.732808 0.0183 BFGS: 66 16:09:01 -99.732835 0.0059 BFGS: 67 16:09:01 -99.732839 0.0008 BFGS: 68 16:09:01 -99.732839 0.0001 BFGS: 69 16:09:01 -99.732839 0.0000 BFGS: 70 16:09:01 -99.732839 0.0000 BFGS: 71 16:09:01 -99.732839 0.0000 BFGS: 72 16:09:01 -99.732839 0.0000 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