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:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== 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 18:15:20 -46.348195 2.285754
BFGS: 1 18:15:20 -46.609826 2.222233
BFGS: 2 18:15:20 -46.978475 2.132522
BFGS: 3 18:15:20 -47.312893 2.020018
BFGS: 4 18:15:20 -47.616984 1.888334
BFGS: 5 18:15:20 -47.892968 1.746041
BFGS: 6 18:15:20 -48.141025 1.613516
BFGS: 7 18:15:20 -48.360905 1.476907
BFGS: 8 18:15:20 -48.552810 1.336839
BFGS: 9 18:15:20 -48.716806 1.193956
BFGS: 10 18:15:20 -48.852966 1.049162
BFGS: 11 18:15:21 -48.961501 0.903539
BFGS: 12 18:15:21 -49.042962 0.758493
BFGS: 13 18:15:21 -49.098577 0.616085
BFGS: 14 18:15:21 -49.130946 0.479912
BFGS: 15 18:15:21 -49.145975 0.358202
BFGS: 16 18:15:21 -49.153729 0.328939
BFGS: 17 18:15:21 -49.174147 0.361626
BFGS: 18 18:15:21 -49.193784 0.331508
BFGS: 19 18:15:21 -49.210977 0.243325
BFGS: 20 18:15:21 -49.223784 0.209713
BFGS: 21 18:15:21 -49.231414 0.175864
BFGS: 22 18:15:21 -49.240674 0.162299
BFGS: 23 18:15:21 -49.247250 0.183477
BFGS: 24 18:15:21 -49.253349 0.178503
BFGS: 25 18:15:21 -49.257880 0.117318
BFGS: 26 18:15:21 -49.259973 0.036636
BFGS: 27 18:15:21 -49.260380 0.012876
BFGS: 28 18:15:21 -49.260424 0.002682
BFGS: 29 18:15:21 -49.260426 0.000501
BFGS: 30 18:15:22 -49.260426 0.000067
BFGS: 31 18:15:22 -49.260426 0.000009
BFGS: 32 18:15:22 -49.260426 0.000001
BFGS: 33 18:15:22 -49.260426 0.000000
BFGS: 34 18:15:22 -49.260426 0.000000
Minimization converged after 34 steps.
Maximum force component: 1.4241040683808444e-09 eV/Angstrom
Maximum stress component: 3.8630849834917804e-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]
[9.24274774e-01 7.13762296e-01 0.00000000e+00]
[7.57252263e-02 2.86237704e-01 1.21778663e-33]
[2.86237704e-01 9.24274774e-01 1.46134396e-32]
[7.13762296e-01 7.57252263e-02 1.21778663e-33]
[4.24274774e-01 2.13762296e-01 5.00000000e-01]
[5.75725226e-01 7.86237704e-01 5.00000000e-01]
[7.86237704e-01 4.24274774e-01 5.00000000e-01]
[2.13762296e-01 5.75725226e-01 5.00000000e-01]]
cellpar = Cell([[6.399586077030464, 1.8172484432731218e-18, 4.828866804718213e-32], [-1.8172484432731214e-18, 6.399586077030463, -6.557106903563485e-17], [4.45374951082252e-32, -2.8771488187396445e-17, 2.530400504704331]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.36324745e-09 -1.42410407e-09 1.45915728e-26]
[ 1.36324745e-09 1.42410407e-09 -1.45915572e-26]
[ 1.42410407e-09 -1.36324745e-09 1.39680273e-26]
[-1.42410407e-09 1.36324745e-09 -1.39680117e-26]
[-1.36324745e-09 -1.42410407e-09 1.45915728e-26]
[ 1.36324745e-09 1.42410407e-09 -1.45915650e-26]
[ 1.42410407e-09 -1.36324745e-09 1.39680273e-26]
[-1.42410407e-09 1.36324745e-09 -1.39680117e-26]]
stress = [-3.80042223e-11 -3.80042223e-11 -3.86308498e-10 -1.34370077e-26
7.61165874e-34 1.13565941e-45]
energy per atom = -4.9260425896534255
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0