element(s):
['Li', 'Si']
AFLOW prototype label:
A2B_hR6_166_2c_c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3472231', '4.2484594', '0.64445444', '0.20442839', '0.93799989']
model name:
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Li', 'Li', 'Si']
representative atom coordinates = [[0. 0. 0.14445444]
[0. 0. 0.70442839]
[0. 0. 0.43799989]]
spacegroup = 166
cell = [[4.3472, 0, 0], [-2.1736, 3.7647856353317, 0], [0, 0, 18.469]]
=========================================
Step Time Energy fmax
BFGS: 0 17:27:52 -46.081957 4.858764
BFGS: 1 17:27:52 -47.173992 1.979304
BFGS: 2 17:27:52 -47.718764 1.214930
BFGS: 3 17:27:52 -48.154103 1.116183
BFGS: 4 17:27:52 -48.422446 0.914469
BFGS: 5 17:27:52 -48.604057 0.710734
BFGS: 6 17:27:52 -48.722255 0.715343
BFGS: 7 17:27:52 -48.792955 0.594624
BFGS: 8 17:27:52 -48.850037 0.340547
BFGS: 9 17:27:52 -48.875871 0.074592
BFGS: 10 17:27:52 -48.877604 0.079031
BFGS: 11 17:27:52 -48.878458 0.082978
BFGS: 12 17:27:52 -48.879443 0.083300
BFGS: 13 17:27:52 -48.882429 0.076654
BFGS: 14 17:27:52 -48.886479 0.057349
BFGS: 15 17:27:52 -48.890119 0.041844
BFGS: 16 17:27:52 -48.891250 0.026881
BFGS: 17 17:27:52 -48.891396 0.024574
BFGS: 18 17:27:52 -48.891420 0.023585
BFGS: 19 17:27:52 -48.891460 0.022200
BFGS: 20 17:27:52 -48.891561 0.019319
BFGS: 21 17:27:52 -48.891764 0.014345
BFGS: 22 17:27:52 -48.892066 0.012596
BFGS: 23 17:27:52 -48.892305 0.008137
BFGS: 24 17:27:52 -48.892383 0.003836
BFGS: 25 17:27:52 -48.892392 0.004961
BFGS: 26 17:27:52 -48.892394 0.005288
BFGS: 27 17:27:52 -48.892397 0.005633
BFGS: 28 17:27:52 -48.892403 0.005841
BFGS: 29 17:27:52 -48.892416 0.005395
BFGS: 30 17:27:52 -48.892434 0.003641
BFGS: 31 17:27:52 -48.892446 0.001297
BFGS: 32 17:27:52 -48.892450 0.000217
BFGS: 33 17:27:52 -48.892450 0.000043
BFGS: 34 17:27:52 -48.892450 0.000007
BFGS: 35 17:27:52 -48.892450 0.000000
BFGS: 36 17:27:52 -48.892450 0.000000
Minimization converged after 36 steps.
Maximum force component: 3.966586390943827e-09 eV/Angstrom
Maximum stress component: 2.0466603609323439e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 1.37076313e-01]
[0.00000000e+00 1.00000000e+00 8.62923687e-01]
[6.66666667e-01 3.33333333e-01 4.70409647e-01]
[6.66666667e-01 3.33333333e-01 1.96257020e-01]
[3.33333333e-01 6.66666667e-01 8.03742980e-01]
[3.33333333e-01 6.66666667e-01 5.29590353e-01]
[0.00000000e+00 1.00000000e+00 7.18679266e-01]
[0.00000000e+00 0.00000000e+00 2.81320734e-01]
[6.66666667e-01 3.33333333e-01 5.20125992e-02]
[6.66666667e-01 3.33333333e-01 6.14654067e-01]
[3.33333333e-01 6.66666667e-01 3.85345933e-01]
[3.33333333e-01 6.66666667e-01 9.47987401e-01]
[0.00000000e+00 0.00000000e+00 4.30089887e-01]
[0.00000000e+00 5.16658965e-17 5.69910113e-01]
[6.66666667e-01 3.33333333e-01 7.63423220e-01]
[6.66666667e-01 3.33333333e-01 9.03243446e-01]
[3.33333333e-01 6.66666667e-01 9.67565536e-02]
[3.33333333e-01 6.66666667e-01 2.36576780e-01]]
cellpar = Cell([[4.300732037566223, -1.3754779517294261e-17, 2.7540164373467635e-18], [-2.150366018783112, 3.7245431994019556, 6.470853893291592e-18], [1.153692377879138e-17, 4.773759624852057e-16, 18.637035235377073]])
forces = [[-1.40402777e-27 -5.80978668e-26 -2.26817770e-09]
[ 1.40419269e-27 5.80978668e-26 2.26817770e-09]
[-1.40400495e-27 -5.80978668e-26 -2.26817770e-09]
[ 1.40421128e-27 5.80978668e-26 2.26817770e-09]
[-1.40414557e-27 -5.80978872e-26 -2.26817770e-09]
[ 1.40420447e-27 5.80978872e-26 2.26817770e-09]
[-2.45553870e-27 -1.01601580e-25 -3.96658639e-09]
[ 2.45556226e-27 1.01601580e-25 3.96658639e-09]
[-2.45558582e-27 -1.01601540e-25 -3.96658639e-09]
[ 2.45554164e-27 1.01601580e-25 3.96658639e-09]
[-2.45555048e-27 -1.01601560e-25 -3.96658639e-09]
[ 2.45558582e-27 1.01601560e-25 3.96658639e-09]
[ 3.92224262e-28 1.62300018e-26 6.33627913e-10]
[-3.92294943e-28 -1.62299610e-26 -6.33627913e-10]
[ 3.92236042e-28 1.62299406e-26 6.33627913e-10]
[-3.92183031e-28 -1.62299610e-26 -6.33627913e-10]
[ 3.92212482e-28 1.62300222e-26 6.33627913e-10]
[-3.92283162e-28 -1.62299814e-26 -6.33627913e-10]]
stress = [-2.04666036e-10 -2.04666036e-10 1.41619919e-10 5.64441572e-27
2.78643232e-28 -3.23556496e-26]
energy per atom = -2.7162472253145378
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0