element(s):
['Si']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', '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:
['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526']
model name:
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.94432415 0. 0.87411474]
[0.44078585 0. 0.65359352]
[0.78712673 0. 0.0570746 ]
[0.27294062 0. 0.58566474]]
spacegroup = 12
cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]]
=========================================
Step Time Energy fmax
BFGS: 0 15:26:56 -71.536787 0.643061
BFGS: 1 15:26:56 -71.575799 0.497059
BFGS: 2 15:26:56 -71.621152 0.224505
BFGS: 3 15:26:56 -71.627557 0.192348
BFGS: 4 15:26:56 -71.637402 0.161577
BFGS: 5 15:26:56 -71.639067 0.155506
BFGS: 6 15:26:56 -71.643487 0.125401
BFGS: 7 15:26:56 -71.646405 0.101723
BFGS: 8 15:26:56 -71.648296 0.070128
BFGS: 9 15:26:56 -71.649069 0.062399
BFGS: 10 15:26:56 -71.649881 0.061999
BFGS: 11 15:26:56 -71.650980 0.070056
BFGS: 12 15:26:56 -71.652268 0.067525
BFGS: 13 15:26:56 -71.653209 0.054477
BFGS: 14 15:26:56 -71.653655 0.048430
BFGS: 15 15:26:56 -71.653882 0.043637
BFGS: 16 15:26:56 -71.654085 0.039956
BFGS: 17 15:26:56 -71.654303 0.035316
BFGS: 18 15:26:56 -71.654538 0.030102
BFGS: 19 15:26:56 -71.654780 0.026817
BFGS: 20 15:26:56 -71.655015 0.030570
BFGS: 21 15:26:56 -71.655226 0.028478
BFGS: 22 15:26:56 -71.655390 0.025072
BFGS: 23 15:26:56 -71.655498 0.017861
BFGS: 24 15:26:56 -71.655554 0.010909
BFGS: 25 15:26:56 -71.655573 0.005896
BFGS: 26 15:26:56 -71.655578 0.005886
BFGS: 27 15:26:56 -71.655580 0.005805
BFGS: 28 15:26:56 -71.655583 0.005569
BFGS: 29 15:26:56 -71.655588 0.005987
BFGS: 30 15:26:56 -71.655599 0.007939
BFGS: 31 15:26:56 -71.655612 0.007283
BFGS: 32 15:26:56 -71.655621 0.003609
BFGS: 33 15:26:56 -71.655623 0.000845
BFGS: 34 15:26:56 -71.655623 0.000138
BFGS: 35 15:26:56 -71.655623 0.000100
BFGS: 36 15:26:56 -71.655623 0.000103
BFGS: 37 15:26:56 -71.655623 0.000108
BFGS: 38 15:26:56 -71.655623 0.000111
BFGS: 39 15:26:56 -71.655623 0.000109
BFGS: 40 15:26:56 -71.655623 0.000125
BFGS: 41 15:26:56 -71.655623 0.000120
BFGS: 42 15:26:56 -71.655623 0.000061
BFGS: 43 15:26:56 -71.655623 0.000013
BFGS: 44 15:26:56 -71.655623 0.000002
BFGS: 45 15:26:56 -71.655623 0.000001
BFGS: 46 15:26:56 -71.655623 0.000000
BFGS: 47 15:26:56 -71.655623 0.000000
BFGS: 48 15:26:56 -71.655623 0.000000
BFGS: 49 15:26:56 -71.655623 0.000000
BFGS: 50 15:26:56 -71.655623 0.000000
Minimization converged after 50 steps.
Maximum force component: 3.63404327376887e-09 eV/Angstrom
Maximum stress component: 5.9812966251274444e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[9.43593019e-01 0.00000000e+00 8.72767452e-01]
[5.64069808e-02 0.00000000e+00 1.27232548e-01]
[4.43593019e-01 5.00000000e-01 8.72767452e-01]
[5.56406981e-01 5.00000000e-01 1.27232548e-01]
[4.41409330e-01 5.02571589e-35 6.53605519e-01]
[5.58590670e-01 0.00000000e+00 3.46394481e-01]
[9.41409330e-01 5.00000000e-01 6.53605519e-01]
[5.85906704e-02 5.00000000e-01 3.46394481e-01]
[7.87593194e-01 0.00000000e+00 6.19908768e-02]
[2.12406806e-01 0.00000000e+00 9.38009123e-01]
[2.87593194e-01 5.00000000e-01 6.19908768e-02]
[7.12406806e-01 5.00000000e-01 9.38009123e-01]
[2.76452733e-01 0.00000000e+00 5.81676767e-01]
[7.23547267e-01 4.90007299e-34 4.18323233e-01]
[7.76452733e-01 5.00000000e-01 5.81676767e-01]
[2.23547267e-01 5.00000000e-01 4.18323233e-01]]
cellpar = Cell([[13.882988093486611, 1.1195691129580817e-19, -0.0913652785469268], [3.331125408582612e-20, 3.8321504582381407, 5.102456366197885e-19], [0.7156267242351425, 8.443018832666497e-19, 6.3079064895664345]])
forces = [[-1.89942188e-09 1.40929121e-28 1.18875430e-09]
[ 1.89942188e-09 -1.40929121e-28 -1.18875430e-09]
[-1.89942188e-09 1.40929121e-28 1.18875430e-09]
[ 1.89942188e-09 -1.40929121e-28 -1.18875430e-09]
[-2.35706801e-10 -2.12892480e-29 -1.44408513e-10]
[ 2.35706801e-10 2.12892480e-29 1.44408513e-10]
[-2.35706801e-10 -2.12892480e-29 -1.44408513e-10]
[ 2.35706801e-10 2.12892480e-29 1.44408513e-10]
[ 3.63404327e-09 -4.14758661e-28 -3.36691811e-09]
[-3.63404327e-09 4.14758661e-28 3.36691811e-09]
[ 3.63404327e-09 -4.14758661e-28 -3.36691811e-09]
[-3.63404327e-09 4.14758661e-28 3.36691811e-09]
[ 4.10446212e-10 -3.47178588e-28 -2.64124425e-09]
[-4.10446212e-10 3.47178588e-28 2.64124425e-09]
[ 4.10446212e-10 -3.47178588e-28 -2.64124425e-09]
[-4.10446212e-10 3.47178588e-28 2.64124425e-09]]
stress = [-5.98129663e-12 4.62226691e-12 -9.92081000e-13 3.54037137e-32
-4.08774370e-12 5.52308317e-32]
energy per atom = -4.478476443830403
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0