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 10:14:41 -76.326346 3.725611 BFGS: 1 10:14:41 -77.594558 3.069736 BFGS: 2 10:14:42 -78.952262 3.291916 BFGS: 3 10:14:42 -80.843358 3.481604 BFGS: 4 10:14:42 -82.296905 4.771504 BFGS: 5 10:14:42 -84.389412 9.865053 BFGS: 6 10:14:42 -86.256028 6.749113 BFGS: 7 10:14:43 -87.764209 2.866354 BFGS: 8 10:14:43 -89.293676 3.025777 BFGS: 9 10:14:43 -90.712812 2.500769 BFGS: 10 10:14:43 -91.399265 3.261030 BFGS: 11 10:14:43 -91.941863 5.556638 BFGS: 12 10:14:44 -92.452140 7.573061 BFGS: 13 10:14:44 -93.044180 7.861046 BFGS: 14 10:14:44 -93.662560 6.467744 BFGS: 15 10:14:44 -94.173424 4.299283 BFGS: 16 10:14:44 -94.503524 2.533968 BFGS: 17 10:14:44 -94.758331 1.349644 BFGS: 18 10:14:44 -94.957333 0.600118 BFGS: 19 10:14:45 -95.049735 0.826678 BFGS: 20 10:14:45 -95.074041 0.861632 BFGS: 21 10:14:45 -95.171965 0.783586 BFGS: 22 10:14:45 -95.255771 0.700581 BFGS: 23 10:14:46 -95.332401 0.652459 BFGS: 24 10:14:46 -95.404316 0.654601 BFGS: 25 10:14:46 -95.472281 0.651559 BFGS: 26 10:14:46 -95.536622 0.643589 BFGS: 27 10:14:47 -95.597617 0.674720 BFGS: 28 10:14:47 -95.655615 0.707106 BFGS: 29 10:14:47 -95.710538 0.737073 BFGS: 30 10:14:47 -95.763022 0.760819 BFGS: 31 10:14:48 -95.813118 0.777419 BFGS: 32 10:14:48 -95.860803 0.786354 BFGS: 33 10:14:48 -95.906083 0.787062 BFGS: 34 10:14:48 -95.949030 0.778835 BFGS: 35 10:14:48 -95.989773 0.760794 BFGS: 36 10:14:48 -96.028472 0.731820 BFGS: 37 10:14:49 -96.065268 0.690481 BFGS: 38 10:14:49 -96.100218 0.634894 BFGS: 39 10:14:49 -96.133240 0.651656 BFGS: 40 10:14:49 -96.164082 0.658748 BFGS: 41 10:14:49 -96.262183 2.158427 BFGS: 42 10:14:49 -96.853772 4.392212 BFGS: 43 10:14:49 -98.610318 3.485617 BFGS: 44 10:14:49 -99.301742 1.469673 BFGS: 45 10:14:49 -99.505259 1.031673 BFGS: 46 10:14:49 -99.639296 0.406279 BFGS: 47 10:14:50 -99.662115 0.379269 BFGS: 48 10:14:50 -99.670498 0.328042 BFGS: 49 10:14:50 -99.678492 0.287464 BFGS: 50 10:14:50 -99.695352 0.379110 BFGS: 51 10:14:50 -99.713513 0.405292 BFGS: 52 10:14:50 -99.725036 0.263040 BFGS: 53 10:14:50 -99.727957 0.145786 BFGS: 54 10:14:50 -99.729689 0.098166 BFGS: 55 10:14:50 -99.730973 0.059830 BFGS: 56 10:14:50 -99.731772 0.042710 BFGS: 57 10:14:50 -99.732025 0.037493 BFGS: 58 10:14:50 -99.732163 0.035909 BFGS: 59 10:14:50 -99.732335 0.033610 BFGS: 60 10:14:50 -99.732500 0.029625 BFGS: 61 10:14:50 -99.732590 0.025387 BFGS: 62 10:14:50 -99.732632 0.022756 BFGS: 63 10:14:50 -99.732676 0.024926 BFGS: 64 10:14:50 -99.732743 0.026779 BFGS: 65 10:14:50 -99.732808 0.018299 BFGS: 66 10:14:50 -99.732835 0.005876 BFGS: 67 10:14:50 -99.732839 0.000789 BFGS: 68 10:14:51 -99.732839 0.000079 BFGS: 69 10:14:51 -99.732839 0.000008 BFGS: 70 10:14:51 -99.732839 0.000000 BFGS: 71 10:14:51 -99.732839 0.000000 BFGS: 72 10:14:51 -99.732839 0.000000 Minimization converged after 72 steps. Maximum force component: 4.5139756781979274e-09 eV/Angstrom Maximum stress component: 2.9307429498201896e-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([[6.706242907383063, -1.601389439694721e-17, -8.181339629129555e-37], [-3.3531214536915317, 5.807776721742938, 2.1240494211213646e-35], [-1.1493727466367866e-35, 6.641566661978015e-36, 4.586078169289588]]) forces = [[-8.67353514e-10 5.00766785e-10 -1.79833435e-10] [ 1.70999141e-25 -1.00153357e-09 -1.79833435e-10] [ 8.67353514e-10 5.00766785e-10 -1.79833435e-10] [ 8.67353514e-10 -5.00766785e-10 -1.79833435e-10] [ 8.90293332e-26 1.00153357e-09 -1.79833435e-10] [-8.67353514e-10 -5.00766785e-10 -1.79833435e-10] [ 1.32257321e-30 -7.63588000e-31 1.22388518e-09] [-1.54300208e-30 3.81794000e-31 1.22388518e-09] [ 1.99413238e-09 -1.15131287e-09 4.28584737e-09] [ 2.54889554e-25 2.30262574e-09 4.28584737e-09] [-1.99413238e-09 -1.15131287e-09 4.28584737e-09] [-1.99413238e-09 1.15131287e-09 4.28584737e-09] [-4.28241871e-25 -2.30262574e-09 4.28584737e-09] [ 1.99413238e-09 1.15131287e-09 4.28584737e-09] [-2.24069554e-10 1.29366617e-10 -4.51397568e-09] [ 1.11724374e-26 -2.58733234e-10 -4.51397568e-09] [ 2.24069554e-10 1.29366617e-10 -4.51397568e-09] [ 2.24069554e-10 -1.29366617e-10 -4.51397568e-09] [-5.45105164e-26 2.58733234e-10 -4.51397568e-09] [-2.24069554e-10 -1.29366617e-10 -4.51397568e-09]] stress = [-7.34698469e-11 -7.34698469e-11 -2.93074295e-10 3.70219323e-33 2.13746226e-33 4.17832142e-27] energy per atom = -4.986641974433751 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0