element(s):
['C', 'Fe']
AFLOW prototype label:
AB4_tI10_87_a_h
Parameter names:
['a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7467', '0.42063527', '0.92282991', '0.71989371']
model name:
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.92282991 0.71989371 0. ]]
spacegroup = 87
cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]]
=========================================
Step Time Energy fmax
BFGS: 0 17:48:00 -42.651278 1.414097
BFGS: 1 17:48:01 -42.738736 1.339860
BFGS: 2 17:48:01 -42.929509 1.188087
BFGS: 3 17:48:01 -43.088415 1.129483
BFGS: 4 17:48:01 -43.220956 1.064308
BFGS: 5 17:48:01 -43.329321 0.994513
BFGS: 6 17:48:01 -43.421015 0.919626
BFGS: 7 17:48:01 -43.500807 0.839186
BFGS: 8 17:48:01 -43.570986 0.752809
BFGS: 9 17:48:01 -43.632047 0.660259
BFGS: 10 17:48:01 -43.683371 0.561560
BFGS: 11 17:48:01 -43.723843 0.457227
BFGS: 12 17:48:01 -43.752500 0.348921
BFGS: 13 17:48:01 -43.769501 0.291347
BFGS: 14 17:48:01 -43.778115 0.240471
BFGS: 15 17:48:01 -43.792981 0.237897
BFGS: 16 17:48:01 -43.801489 0.252003
BFGS: 17 17:48:01 -43.813789 0.255857
BFGS: 18 17:48:01 -43.825790 0.227200
BFGS: 19 17:48:01 -43.834449 0.174512
BFGS: 20 17:48:01 -43.840023 0.153141
BFGS: 21 17:48:01 -43.846482 0.171311
BFGS: 22 17:48:01 -43.855479 0.196750
BFGS: 23 17:48:01 -43.865283 0.167503
BFGS: 24 17:48:01 -43.872818 0.072523
BFGS: 25 17:48:01 -43.874174 0.018159
BFGS: 26 17:48:01 -43.874334 0.002473
BFGS: 27 17:48:01 -43.874339 0.000315
BFGS: 28 17:48:01 -43.874339 0.000026
BFGS: 29 17:48:01 -43.874339 0.000001
BFGS: 30 17:48:02 -43.874339 0.000000
BFGS: 31 17:48:02 -43.874339 0.000000
BFGS: 32 17:48:02 -43.874339 0.000000
Minimization converged after 32 steps.
Maximum force component: 4.232942863412192e-09 eV/Angstrom
Maximum stress component: 1.2631469350331564e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[9.21717989e-01 7.19992925e-01 0.00000000e+00]
[7.82820111e-02 2.80007075e-01 0.00000000e+00]
[2.80007075e-01 9.21717989e-01 0.00000000e+00]
[7.19992925e-01 7.82820111e-02 1.12949359e-34]
[4.21717989e-01 2.19992925e-01 5.00000000e-01]
[5.78282011e-01 7.80007075e-01 5.00000000e-01]
[7.80007075e-01 4.21717989e-01 5.00000000e-01]
[2.19992925e-01 5.78282011e-01 5.00000000e-01]]
cellpar = Cell([[6.527677193271746, 3.050847310283176e-18, -1.4173445579876247e-31], [-3.050847310283176e-18, 6.527677193271747, -9.354548676953276e-18], [-5.669657953254277e-32, -4.098670905583764e-18, 2.5576904058052397]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.08728629e-09 -4.23294286e-09 6.06602672e-27]
[ 1.08728629e-09 4.23294286e-09 -6.06605825e-27]
[ 4.23294286e-09 -1.08728629e-09 1.55814576e-27]
[-4.23294286e-09 1.08728629e-09 -1.55811423e-27]
[-1.08728629e-09 -4.23294286e-09 6.06604248e-27]
[ 1.08728629e-09 4.23294286e-09 -6.06607401e-27]
[ 4.23294286e-09 -1.08728629e-09 1.55814576e-27]
[-4.23294286e-09 1.08728629e-09 -1.55811423e-27]]
stress = [-1.26314694e-10 -1.26314694e-10 1.99622626e-12 2.80474960e-26
6.45984157e-34 -4.72801386e-45]
energy per atom = -4.387433908055387
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0