element(s):
['Si']
AFLOW prototype label:
A_cF136_227_aeg
Parameter names:
['a', 'x2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.7362', '0.76473335', '0.31636148', '0.12789779']
model name:
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.88973335 0.88973335 0.88973335]
[0.44136148 0.44136148 0.25289779]]
spacegroup = 227
cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]]
=========================================
Step Time Energy fmax
BFGS: 0 16:02:50 -553.603211 2.093453
BFGS: 1 16:02:51 -555.577372 1.999794
BFGS: 2 16:02:52 -558.651565 1.814928
BFGS: 3 16:02:53 -561.436674 1.583984
BFGS: 4 16:02:55 -563.879899 1.303558
BFGS: 5 16:02:55 -565.907691 0.970593
BFGS: 6 16:02:57 -567.435019 0.582530
BFGS: 7 16:02:58 -568.372435 0.370871
BFGS: 8 16:03:00 -568.670319 0.271305
BFGS: 9 16:03:01 -568.768065 0.195949
BFGS: 10 16:03:02 -568.892095 0.088002
BFGS: 11 16:03:03 -568.894244 0.084718
BFGS: 12 16:03:04 -568.897648 0.073523
BFGS: 13 16:03:06 -568.897939 0.072444
BFGS: 14 16:03:07 -568.903968 0.049988
BFGS: 15 16:03:09 -568.909811 0.035883
BFGS: 16 16:03:10 -568.915185 0.030451
BFGS: 17 16:03:12 -568.918891 0.012009
BFGS: 18 16:03:13 -568.919284 0.002584
BFGS: 19 16:03:14 -568.919316 0.000490
BFGS: 20 16:03:15 -568.919317 0.000024
BFGS: 21 16:03:17 -568.919317 0.000002
BFGS: 22 16:03:18 -568.919317 0.000000
BFGS: 23 16:03:19 -568.919317 0.000000
Minimization converged after 23 steps.
Maximum force component: 7.983914148160807e-11 eV/Angstrom
Maximum stress component: 1.5590806971974257e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 3.21091049e-34 5.06664910e-33]
[1.85531251e-32 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 1.39526884e-32 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[9.03745105e-01 9.03745105e-01 9.03745105e-01]
[9.62548951e-02 5.96254895e-01 4.03745105e-01]
[5.96254895e-01 4.03745105e-01 9.62548951e-02]
[4.03745105e-01 9.62548951e-02 5.96254895e-01]
[6.53745105e-01 1.53745105e-01 8.46254895e-01]
[3.46254895e-01 3.46254895e-01 3.46254895e-01]
[1.53745105e-01 8.46254895e-01 6.53745105e-01]
[8.46254895e-01 6.53745105e-01 1.53745105e-01]
[1.53745105e-01 6.53745105e-01 8.46254895e-01]
[6.53745105e-01 8.46254895e-01 1.53745105e-01]
[8.46254895e-01 1.53745105e-01 6.53745105e-01]
[5.96254895e-01 9.62548951e-02 4.03745105e-01]
[9.62548951e-02 4.03745105e-01 5.96254895e-01]
[4.03745105e-01 5.96254895e-01 9.62548951e-02]
[9.03745105e-01 4.03745105e-01 4.03745105e-01]
[9.62548951e-02 9.62548951e-02 9.03745105e-01]
[5.96254895e-01 9.03745105e-01 5.96254895e-01]
[6.53745105e-01 6.53745105e-01 3.46254895e-01]
[3.46254895e-01 8.46254895e-01 8.46254895e-01]
[1.53745105e-01 3.46254895e-01 1.53745105e-01]
[1.53745105e-01 1.53745105e-01 3.46254895e-01]
[6.53745105e-01 3.46254895e-01 6.53745105e-01]
[5.96254895e-01 5.96254895e-01 9.03745105e-01]
[9.62548951e-02 9.03745105e-01 9.62548951e-02]
[4.03745105e-01 9.03745105e-01 4.03745105e-01]
[9.03745105e-01 9.62548951e-02 9.62548951e-02]
[8.46254895e-01 3.46254895e-01 8.46254895e-01]
[3.46254895e-01 6.53745105e-01 6.53745105e-01]
[3.46254895e-01 1.53745105e-01 1.53745105e-01]
[9.03745105e-01 5.96254895e-01 5.96254895e-01]
[4.03745105e-01 4.03745105e-01 9.03745105e-01]
[8.46254895e-01 8.46254895e-01 3.46254895e-01]
[4.39916096e-01 4.39916096e-01 2.55806298e-01]
[5.60083904e-01 6.00839044e-02 7.55806298e-01]
[6.00839044e-02 9.39916096e-01 7.44193702e-01]
[9.39916096e-01 5.60083904e-01 2.44193702e-01]
[2.55806298e-01 4.39916096e-01 4.39916096e-01]
[7.55806298e-01 5.60083904e-01 6.00839044e-02]
[7.44193702e-01 6.00839044e-02 9.39916096e-01]
[2.44193702e-01 9.39916096e-01 5.60083904e-01]
[4.39916096e-01 2.55806298e-01 4.39916096e-01]
[6.00839044e-02 7.55806298e-01 5.60083904e-01]
[9.39916096e-01 7.44193702e-01 6.00839044e-02]
[5.60083904e-01 2.44193702e-01 9.39916096e-01]
[1.89916096e-01 6.89916096e-01 4.94193702e-01]
[8.10083904e-01 8.10083904e-01 9.94193702e-01]
[6.89916096e-01 3.10083904e-01 5.80629754e-03]
[3.10083904e-01 1.89916096e-01 5.05806298e-01]
[1.89916096e-01 5.05806298e-01 3.10083904e-01]
[3.10083904e-01 5.80629754e-03 6.89916096e-01]
[8.10083904e-01 9.94193702e-01 8.10083904e-01]
[6.89916096e-01 4.94193702e-01 1.89916096e-01]
[5.80629754e-03 6.89916096e-01 3.10083904e-01]
[5.05806298e-01 3.10083904e-01 1.89916096e-01]
[4.94193702e-01 1.89916096e-01 6.89916096e-01]
[9.94193702e-01 8.10083904e-01 8.10083904e-01]
[6.89916096e-01 1.89916096e-01 4.94193702e-01]
[1.89916096e-01 3.10083904e-01 5.05806298e-01]
[3.10083904e-01 6.89916096e-01 5.80629754e-03]
[4.94193702e-01 6.89916096e-01 1.89916096e-01]
[5.05806298e-01 1.89916096e-01 3.10083904e-01]
[5.80629754e-03 3.10083904e-01 6.89916096e-01]
[1.89916096e-01 4.94193702e-01 6.89916096e-01]
[3.10083904e-01 5.05806298e-01 1.89916096e-01]
[6.89916096e-01 5.80629754e-03 3.10083904e-01]
[6.00839044e-02 5.60083904e-01 7.55806298e-01]
[5.60083904e-01 9.39916096e-01 2.44193702e-01]
[9.39916096e-01 6.00839044e-02 7.44193702e-01]
[6.00839044e-02 7.44193702e-01 9.39916096e-01]
[9.39916096e-01 2.44193702e-01 5.60083904e-01]
[5.60083904e-01 7.55806298e-01 6.00839044e-02]
[2.44193702e-01 5.60083904e-01 9.39916096e-01]
[7.44193702e-01 9.39916096e-01 6.00839044e-02]
[7.55806298e-01 6.00839044e-02 5.60083904e-01]
[4.39916096e-01 9.39916096e-01 7.55806298e-01]
[5.60083904e-01 5.60083904e-01 2.55806298e-01]
[6.00839044e-02 4.39916096e-01 2.44193702e-01]
[2.55806298e-01 9.39916096e-01 9.39916096e-01]
[7.44193702e-01 5.60083904e-01 4.39916096e-01]
[2.44193702e-01 4.39916096e-01 6.00839044e-02]
[4.39916096e-01 7.55806298e-01 9.39916096e-01]
[6.00839044e-02 2.55806298e-01 6.00839044e-02]
[5.60083904e-01 7.44193702e-01 4.39916096e-01]
[1.89916096e-01 1.89916096e-01 9.94193702e-01]
[8.10083904e-01 3.10083904e-01 4.94193702e-01]
[6.89916096e-01 8.10083904e-01 5.05806298e-01]
[1.89916096e-01 5.80629754e-03 8.10083904e-01]
[8.10083904e-01 4.94193702e-01 3.10083904e-01]
[6.89916096e-01 9.94193702e-01 6.89916096e-01]
[5.80629754e-03 1.89916096e-01 8.10083904e-01]
[5.05806298e-01 8.10083904e-01 6.89916096e-01]
[9.94193702e-01 3.10083904e-01 3.10083904e-01]
[6.89916096e-01 6.89916096e-01 9.94193702e-01]
[1.89916096e-01 8.10083904e-01 5.80629754e-03]
[5.05806298e-01 6.89916096e-01 8.10083904e-01]
[5.80629754e-03 8.10083904e-01 1.89916096e-01]
[1.89916096e-01 9.94193702e-01 1.89916096e-01]
[6.89916096e-01 5.05806298e-01 8.10083904e-01]
[6.00839044e-02 6.00839044e-02 2.55806298e-01]
[5.60083904e-01 4.39916096e-01 7.44193702e-01]
[6.00839044e-02 2.44193702e-01 4.39916096e-01]
[5.60083904e-01 2.55806298e-01 5.60083904e-01]
[2.44193702e-01 6.00839044e-02 4.39916096e-01]
[7.44193702e-01 4.39916096e-01 5.60083904e-01]
[9.39916096e-01 4.39916096e-01 7.55806298e-01]
[4.39916096e-01 5.60083904e-01 7.44193702e-01]
[7.55806298e-01 4.39916096e-01 9.39916096e-01]
[2.55806298e-01 5.60083904e-01 5.60083904e-01]
[9.39916096e-01 2.55806298e-01 9.39916096e-01]
[4.39916096e-01 7.44193702e-01 5.60083904e-01]
[3.10083904e-01 8.10083904e-01 4.94193702e-01]
[8.10083904e-01 1.89916096e-01 5.80629754e-03]
[8.10083904e-01 5.80629754e-03 1.89916096e-01]
[3.10083904e-01 9.94193702e-01 3.10083904e-01]
[9.94193702e-01 1.89916096e-01 1.89916096e-01]
[4.94193702e-01 8.10083904e-01 3.10083904e-01]
[8.10083904e-01 6.89916096e-01 5.05806298e-01]
[9.94193702e-01 6.89916096e-01 6.89916096e-01]
[8.10083904e-01 5.05806298e-01 6.89916096e-01]
[4.39916096e-01 6.00839044e-02 2.44193702e-01]
[4.39916096e-01 2.44193702e-01 6.00839044e-02]
[2.55806298e-01 6.00839044e-02 6.00839044e-02]
[9.39916096e-01 9.39916096e-01 2.55806298e-01]
[7.55806298e-01 9.39916096e-01 4.39916096e-01]
[9.39916096e-01 7.55806298e-01 4.39916096e-01]
[3.10083904e-01 3.10083904e-01 9.94193702e-01]
[3.10083904e-01 4.94193702e-01 8.10083904e-01]
[4.94193702e-01 3.10083904e-01 8.10083904e-01]]
cellpar = Cell([[14.762617937794658, 2.505592287364574e-32, 3.411365586664158e-32], [-2.0390263535022106e-32, 14.762617937794658, -1.0415218428176905e-18], [-1.3410544666354505e-32, -1.0415218428176697e-18, 14.762617937794658]])
forces = [[ 3.03272191e-31 -9.09816574e-32 3.03272191e-32]
[ 3.03272191e-32 -3.03272191e-32 9.09816574e-32]
[ 1.67552935e-64 -1.21308877e-31 8.55849858e-51]
[-3.03272191e-32 -2.13962465e-51 3.03272191e-32]
[-7.96089502e-32 -1.32681584e-32 2.27454144e-32]
[ 3.03272191e-32 3.98044751e-32 -9.47725598e-33]
[-3.03272191e-32 -1.51636096e-32 2.27454144e-32]
[ 1.89545120e-33 1.51636096e-31 -7.96089502e-32]
[-7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[-7.91114322e-12 7.91114322e-12 7.91114322e-12]
[-7.91114322e-12 -7.91114322e-12 -7.91114322e-12]
[ 7.91114322e-12 7.91114322e-12 7.91114322e-12]
[ 6.01459907e-11 6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[ 7.98391415e-11 6.01459907e-11 6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[-6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 7.98391415e-11]
[ 6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[ 7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 7.98391415e-11]
[-7.98391415e-11 6.01459907e-11 6.01459907e-11]
[ 7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[-6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[ 7.98391415e-11 6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[-6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[ 6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[ 7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[ 7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 -6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 -7.98391415e-11]
[-6.01459907e-11 -7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 -6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 7.98391415e-11]
[ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[ 7.98391415e-11 6.01459907e-11 6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[-6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[-6.01459907e-11 6.01459907e-11 7.98391415e-11]
[-6.01459907e-11 7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[-7.98391415e-11 6.01459907e-11 6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[-6.01459907e-11 6.01459907e-11 7.98391415e-11]
[-7.98391415e-11 6.01459907e-11 6.01459907e-11]
[-6.01459907e-11 7.98391415e-11 6.01459907e-11]
[ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11]
[ 6.01459907e-11 6.01459907e-11 7.98391415e-11]
[ 7.98391415e-11 6.01459907e-11 6.01459907e-11]
[ 6.01459907e-11 7.98391415e-11 6.01459907e-11]
[-6.01459907e-11 -6.01459907e-11 -7.98391415e-11]
[-6.01459907e-11 -7.98391415e-11 -6.01459907e-11]
[-7.98391415e-11 -6.01459907e-11 -6.01459907e-11]]
stress = [-1.55908070e-11 -1.55908070e-11 -1.55908070e-11 2.69995184e-28
-7.54106069e-35 1.10084927e-50]
energy per atom = -4.18323027115477
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0