element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 16:52:04 -46.438729 3.1437
BFGS: 1 16:52:04 -46.998054 2.6821
BFGS: 2 16:52:04 -47.558033 2.1556
BFGS: 3 16:52:04 -48.026420 1.6158
BFGS: 4 16:52:04 -48.379279 1.0657
BFGS: 5 16:52:04 -48.599940 0.7510
BFGS: 6 16:52:04 -48.688050 1.0525
BFGS: 7 16:52:04 -48.707389 1.0587
BFGS: 8 16:52:04 -48.754984 1.0232
BFGS: 9 16:52:04 -48.797362 0.9725
BFGS: 10 16:52:04 -48.836747 0.9147
BFGS: 11 16:52:04 -48.873904 0.8514
BFGS: 12 16:52:04 -48.908999 0.7827
BFGS: 13 16:52:04 -48.941916 0.7079
BFGS: 14 16:52:04 -48.972388 0.6265
BFGS: 15 16:52:04 -49.000053 0.5375
BFGS: 16 16:52:04 -49.024466 0.4401
BFGS: 17 16:52:04 -49.045099 0.3335
BFGS: 18 16:52:04 -49.061309 0.2186
BFGS: 19 16:52:04 -49.072259 0.1544
BFGS: 20 16:52:04 -49.076562 0.0808
BFGS: 21 16:52:04 -49.077290 0.0708
BFGS: 22 16:52:04 -49.078251 0.0486
BFGS: 23 16:52:04 -49.078400 0.0415
BFGS: 24 16:52:04 -49.078725 0.0136
BFGS: 25 16:52:04 -49.078774 0.0054
BFGS: 26 16:52:04 -49.078780 0.0027
BFGS: 27 16:52:04 -49.078781 0.0026
BFGS: 28 16:52:04 -49.078781 0.0024
BFGS: 29 16:52:04 -49.078782 0.0024
BFGS: 30 16:52:04 -49.078784 0.0022
BFGS: 31 16:52:04 -49.078786 0.0020
BFGS: 32 16:52:04 -49.078788 0.0012
BFGS: 33 16:52:04 -49.078789 0.0003
BFGS: 34 16:52:04 -49.078789 0.0000
BFGS: 35 16:52:04 -49.078789 0.0000
BFGS: 36 16:52:05 -49.078789 0.0000
BFGS: 37 16:52:05 -49.078789 0.0000
Minimization converged after 37 steps.
Maximum force component: 2.0075285231922757e-09 eV/Angstrom
Maximum stress component: 1.9791545462539592e-10 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 = [[1.17488594e-36 2.96474795e-01 0.00000000e+00]
[3.04296917e-37 7.03525205e-01 1.30766045e-33]
[1.86781776e-36 7.96474795e-01 5.00000000e-01]
[3.29138418e-37 2.03525205e-01 5.00000000e-01]
[5.00000000e-01 2.96474795e-01 5.00000000e-01]
[5.00000000e-01 7.03525205e-01 5.00000000e-01]
[5.00000000e-01 7.96474795e-01 2.61532091e-33]
[5.00000000e-01 2.03525205e-01 3.26915114e-34]
[2.10985195e-01 1.00000000e+00 2.40434900e-36]
[7.89014805e-01 1.00000000e+00 0.00000000e+00]
[2.10985195e-01 5.00000000e-01 5.00000000e-01]
[7.89014805e-01 5.00000000e-01 5.00000000e-01]
[7.10985195e-01 1.00000000e+00 5.00000000e-01]
[2.89014805e-01 1.00000000e+00 5.00000000e-01]
[7.10985195e-01 5.00000000e-01 0.00000000e+00]
[2.89014805e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.5086691467641495, -5.834677171013747e-55, -5.234773164481363e-38], [-3.6593213033317885e-53, 9.46582112528022, -2.4241021454424973e-17], [3.654340800297421e-38, -1.3234990310427361e-17, 4.712978664334287]])
forces = [[ 7.76075503e-63 -2.00752852e-09 5.14107982e-27]
[-7.76075503e-63 2.00752852e-09 -5.14107982e-27]
[ 7.76075503e-63 -2.00752852e-09 5.14107982e-27]
[-7.76075503e-63 2.00752852e-09 -5.14107982e-27]
[ 7.76075502e-63 -2.00752852e-09 5.14107846e-27]
[-7.76075504e-63 2.00752852e-09 -5.14108073e-27]
[ 7.76075502e-63 -2.00752852e-09 5.14107801e-27]
[-7.76075504e-63 2.00752852e-09 -5.14108164e-27]
[ 1.72884662e-09 -2.03917313e-50 7.26149339e-33]
[-1.72884662e-09 1.83116132e-64 1.64288681e-47]
[ 1.72884662e-09 -1.78427649e-50 6.35380672e-33]
[-1.72884662e-09 1.83116132e-64 1.64288681e-47]
[ 1.72884662e-09 -2.03917313e-50 7.26149339e-33]
[-1.72884662e-09 8.92138245e-51 -3.17690336e-33]
[ 1.72884662e-09 -1.52937985e-50 5.44612004e-33]
[-1.72884662e-09 7.64689925e-51 -2.72306002e-33]]
stress = [-3.93063882e-11 -7.98960021e-11 1.97915455e-10 4.73022078e-27
1.42806046e-48 6.02160399e-64]
energy per atom = -3.0674242901513575
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0