element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si']
representative atom coordinates = [[0.25 0. 0.5 ]]
spacegroup = 229
cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
Step Time Energy fmax
BFGS: 0 15:34:26 -55.582273 2.388685
BFGS: 1 15:34:26 -55.824890 2.350951
BFGS: 2 15:34:26 -56.173208 2.292695
BFGS: 3 15:34:26 -56.512517 2.230797
BFGS: 4 15:34:26 -56.842259 2.165125
BFGS: 5 15:34:26 -57.161859 2.095543
BFGS: 6 15:34:26 -57.470719 2.021910
BFGS: 7 15:34:26 -57.768222 1.944081
BFGS: 8 15:34:26 -58.053726 1.861908
BFGS: 9 15:34:26 -58.326570 1.775237
BFGS: 10 15:34:26 -58.586065 1.683911
BFGS: 11 15:34:26 -58.831502 1.587767
BFGS: 12 15:34:26 -59.062146 1.486638
BFGS: 13 15:34:26 -59.277236 1.380352
BFGS: 14 15:34:26 -60.005349 1.402943
BFGS: 15 15:34:26 -60.207293 1.288686
BFGS: 16 15:34:26 -60.391663 1.168591
BFGS: 17 15:34:26 -60.557568 1.042441
BFGS: 18 15:34:26 -60.704082 0.910014
BFGS: 19 15:34:26 -60.830246 0.771078
BFGS: 20 15:34:26 -60.935068 0.625394
BFGS: 21 15:34:26 -61.017515 0.472715
BFGS: 22 15:34:26 -61.076520 0.312784
BFGS: 23 15:34:26 -61.110974 0.145336
BFGS: 24 15:34:26 -61.120089 0.006306
BFGS: 25 15:34:26 -61.120106 0.000119
BFGS: 26 15:34:26 -61.120106 0.000000
BFGS: 27 15:34:26 -61.120106 0.000000
Minimization converged after 27 steps.
Maximum force component: 2.1901330968939986e-29 eV/Angstrom
Maximum stress component: 6.96553264395088e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 5.58311233e-33 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 2.53777833e-33]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[2.37916115e-36 5.00000000e-01 7.50000000e-01]
[1.09596481e-36 2.50000000e-01 5.00000000e-01]
[0.00000000e+00 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 5.00000000e-01 0.00000000e+00]
[7.50000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 4.06044533e-33 7.50000000e-01]
[5.00000000e-01 2.66466725e-33 2.50000000e-01]]
cellpar = Cell([[6.071231420189277, 2.1356856759754793e-32, 1.5581391619721848e-34], [1.8041747778376295e-32, 6.071231420189277, -1.973550011518663e-17], [2.8745502842003997e-33, -1.9735500115186706e-17, 6.071231420189277]])
forces = [[-1.34700669e-30 -8.10862734e-50 2.49445683e-32]
[-1.09756101e-30 1.21629410e-49 -3.74168525e-32]
[ 3.74168525e-32 -3.39246129e-30 -4.98891366e-32]
[-3.74168525e-32 6.58536603e-30 -2.49445683e-32]
[-1.24722842e-32 3.74168525e-32 5.98669639e-31]
[-2.49445683e-32 2.49445683e-32 1.79600892e-30]
[ 7.48337049e-32 -1.95565415e-29 -4.98891366e-32]
[ 2.49445683e-32 1.71618630e-29 -1.24722842e-32]
[-1.84589805e-30 4.05431367e-50 -1.24722842e-32]
[-2.59423510e-30 -9.12577757e-63 -6.65792329e-65]
[-1.24722842e-32 -2.49445683e-32 -2.05543243e-29]
[-4.98891366e-32 4.98891366e-32 2.19013310e-29]]
stress = [-6.96553264e-14 -6.96553264e-14 -6.96553264e-14 -2.93874116e-31
0.00000000e+00 7.51752229e-63]
energy per atom = -5.093342168741029
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0