element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
SW_StillingerWeber_1985_Si__MO_405512056662_006
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 17:22:04 -341.925710 0.758160
BFGS: 1 17:22:05 -342.193515 0.259945
BFGS: 2 17:22:06 -342.247872 0.154254
BFGS: 3 17:22:08 -342.263072 0.128373
BFGS: 4 17:22:09 -342.283480 0.082163
BFGS: 5 17:22:10 -342.289365 0.068204
BFGS: 6 17:22:12 -342.291744 0.041593
BFGS: 7 17:22:13 -342.292818 0.025990
BFGS: 8 17:22:14 -342.293775 0.023434
BFGS: 9 17:22:16 -342.294534 0.035635
BFGS: 10 17:22:17 -342.295427 0.049594
BFGS: 11 17:22:17 -342.296529 0.051172
BFGS: 12 17:22:18 -342.297595 0.035365
BFGS: 13 17:22:18 -342.298157 0.014152
BFGS: 14 17:22:19 -342.298299 0.013275
BFGS: 15 17:22:21 -342.298325 0.012978
BFGS: 16 17:22:21 -342.298340 0.012774
BFGS: 17 17:22:22 -342.298368 0.012335
BFGS: 18 17:22:23 -342.298422 0.011290
BFGS: 19 17:22:23 -342.298530 0.012810
BFGS: 20 17:22:25 -342.298681 0.013479
BFGS: 21 17:22:26 -342.298800 0.008539
BFGS: 22 17:22:28 -342.298839 0.002802
BFGS: 23 17:22:29 -342.298844 0.000829
BFGS: 24 17:22:31 -342.298844 0.000426
BFGS: 25 17:22:34 -342.298845 0.000182
BFGS: 26 17:22:37 -342.298845 0.000038
BFGS: 27 17:22:38 -342.298845 0.000005
BFGS: 28 17:22:39 -342.298845 0.000001
BFGS: 29 17:22:40 -342.298845 0.000000
BFGS: 30 17:22:40 -342.298845 0.000000
BFGS: 31 17:22:41 -342.298845 0.000000
Minimization converged after 31 steps.
Maximum force component: 4.783950232484238e-09 eV/Angstrom
Maximum stress component: 1.0329168227459961e-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', '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. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10813427 0.10813427 0.10813427]
[0.89186573 0.89186573 0.10813427]
[0.89186573 0.10813427 0.89186573]
[0.10813427 0.89186573 0.89186573]
[0.60813427 0.60813427 0.60813427]
[0.39186573 0.39186573 0.60813427]
[0.39186573 0.60813427 0.39186573]
[0.60813427 0.39186573 0.39186573]
[0.06777681 0.06777681 0.28950756]
[0.93222319 0.93222319 0.28950756]
[0.93222319 0.06777681 0.71049244]
[0.06777681 0.93222319 0.71049244]
[0.28950756 0.06777681 0.06777681]
[0.28950756 0.93222319 0.93222319]
[0.71049244 0.93222319 0.06777681]
[0.71049244 0.06777681 0.93222319]
[0.06777681 0.28950756 0.06777681]
[0.93222319 0.28950756 0.93222319]
[0.06777681 0.71049244 0.93222319]
[0.93222319 0.71049244 0.06777681]
[0.56777681 0.56777681 0.78950756]
[0.43222319 0.43222319 0.78950756]
[0.43222319 0.56777681 0.21049244]
[0.56777681 0.43222319 0.21049244]
[0.78950756 0.56777681 0.56777681]
[0.78950756 0.43222319 0.43222319]
[0.21049244 0.43222319 0.56777681]
[0.21049244 0.56777681 0.43222319]
[0.56777681 0.78950756 0.56777681]
[0.43222319 0.78950756 0.43222319]
[0.56777681 0.21049244 0.43222319]
[0.43222319 0.21049244 0.56777681]
[0.52213109 0.86723922 0.73554299]
[0.47786891 0.13276078 0.73554299]
[0.47786891 0.86723922 0.26445701]
[0.52213109 0.13276078 0.26445701]
[0.73554299 0.52213109 0.86723922]
[0.73554299 0.47786891 0.13276078]
[0.26445701 0.47786891 0.86723922]
[0.26445701 0.52213109 0.13276078]
[0.86723922 0.73554299 0.52213109]
[0.13276078 0.73554299 0.47786891]
[0.86723922 0.26445701 0.47786891]
[0.13276078 0.26445701 0.52213109]
[0.86723922 0.52213109 0.73554299]
[0.13276078 0.47786891 0.73554299]
[0.86723922 0.47786891 0.26445701]
[0.13276078 0.52213109 0.26445701]
[0.52213109 0.73554299 0.86723922]
[0.47786891 0.73554299 0.13276078]
[0.47786891 0.26445701 0.86723922]
[0.52213109 0.26445701 0.13276078]
[0.73554299 0.86723922 0.52213109]
[0.73554299 0.13276078 0.47786891]
[0.26445701 0.86723922 0.47786891]
[0.26445701 0.13276078 0.52213109]
[0.02213109 0.36723922 0.23554299]
[0.97786891 0.63276078 0.23554299]
[0.97786891 0.36723922 0.76445701]
[0.02213109 0.63276078 0.76445701]
[0.23554299 0.02213109 0.36723922]
[0.23554299 0.97786891 0.63276078]
[0.76445701 0.97786891 0.36723922]
[0.76445701 0.02213109 0.63276078]
[0.36723922 0.23554299 0.02213109]
[0.63276078 0.23554299 0.97786891]
[0.36723922 0.76445701 0.97786891]
[0.63276078 0.76445701 0.02213109]
[0.36723922 0.02213109 0.23554299]
[0.63276078 0.97786891 0.23554299]
[0.36723922 0.97786891 0.76445701]
[0.63276078 0.02213109 0.76445701]
[0.02213109 0.23554299 0.36723922]
[0.97786891 0.23554299 0.63276078]
[0.97786891 0.76445701 0.36723922]
[0.02213109 0.76445701 0.63276078]
[0.23554299 0.36723922 0.02213109]
[0.23554299 0.63276078 0.97786891]
[0.76445701 0.36723922 0.97786891]
[0.76445701 0.63276078 0.02213109]]
cellpar = Cell([[12.478634795963039, -1.6901204387027066e-32, -2.5073208634607466e-33], [4.843854921997437e-32, 12.478634795963039, -1.448819008310464e-20], [6.870736294163688e-34, -1.4488190082911786e-20, 12.478634795963039]])
forces = [[ 3.07622098e-31 3.07622098e-31 3.07622098e-31]
[ 4.10162798e-31 4.10162798e-31 4.10162798e-31]
[ 3.06368415e-09 3.06368415e-09 3.06368415e-09]
[-3.06368415e-09 -3.06368415e-09 3.06368415e-09]
[-3.06368415e-09 3.06368415e-09 -3.06368415e-09]
[ 3.06368415e-09 -3.06368415e-09 -3.06368415e-09]
[ 3.06368415e-09 3.06368415e-09 3.06368415e-09]
[-3.06368415e-09 -3.06368415e-09 3.06368415e-09]
[-3.06368415e-09 3.06368415e-09 -3.06368415e-09]
[ 3.06368415e-09 -3.06368415e-09 -3.06368415e-09]
[ 2.70875128e-09 2.70875128e-09 -1.98677708e-09]
[-2.70875128e-09 -2.70875128e-09 -1.98677708e-09]
[-2.70875128e-09 2.70875128e-09 1.98677708e-09]
[ 2.70875128e-09 -2.70875128e-09 1.98677708e-09]
[-1.98677708e-09 2.70875128e-09 2.70875128e-09]
[-1.98677708e-09 -2.70875128e-09 -2.70875128e-09]
[ 1.98677708e-09 -2.70875128e-09 2.70875128e-09]
[ 1.98677708e-09 2.70875128e-09 -2.70875128e-09]
[ 2.70875128e-09 -1.98677708e-09 2.70875128e-09]
[-2.70875128e-09 -1.98677708e-09 -2.70875128e-09]
[ 2.70875128e-09 1.98677708e-09 -2.70875128e-09]
[-2.70875128e-09 1.98677708e-09 2.70875128e-09]
[ 2.70875128e-09 2.70875128e-09 -1.98677708e-09]
[-2.70875128e-09 -2.70875128e-09 -1.98677708e-09]
[-2.70875128e-09 2.70875128e-09 1.98677708e-09]
[ 2.70875128e-09 -2.70875128e-09 1.98677708e-09]
[-1.98677708e-09 2.70875128e-09 2.70875128e-09]
[-1.98677708e-09 -2.70875128e-09 -2.70875128e-09]
[ 1.98677708e-09 -2.70875128e-09 2.70875128e-09]
[ 1.98677708e-09 2.70875128e-09 -2.70875128e-09]
[ 2.70875128e-09 -1.98677708e-09 2.70875128e-09]
[-2.70875128e-09 -1.98677708e-09 -2.70875128e-09]
[ 2.70875128e-09 1.98677708e-09 -2.70875128e-09]
[-2.70875128e-09 1.98677708e-09 2.70875128e-09]
[-4.82952545e-10 -4.78395023e-09 2.48532957e-09]
[ 4.82952545e-10 4.78395023e-09 2.48532957e-09]
[ 4.82952545e-10 -4.78395023e-09 -2.48532957e-09]
[-4.82952545e-10 4.78395023e-09 -2.48532957e-09]
[ 2.48532957e-09 -4.82952545e-10 -4.78395023e-09]
[ 2.48532957e-09 4.82952545e-10 4.78395023e-09]
[-2.48532957e-09 4.82952545e-10 -4.78395023e-09]
[-2.48532957e-09 -4.82952545e-10 4.78395023e-09]
[-4.78395023e-09 2.48532957e-09 -4.82952545e-10]
[ 4.78395023e-09 2.48532957e-09 4.82952545e-10]
[-4.78395023e-09 -2.48532957e-09 4.82952545e-10]
[ 4.78395023e-09 -2.48532957e-09 -4.82952545e-10]
[-4.78395023e-09 -4.82952545e-10 2.48532957e-09]
[ 4.78395023e-09 4.82952545e-10 2.48532957e-09]
[-4.78395023e-09 4.82952545e-10 -2.48532957e-09]
[ 4.78395023e-09 -4.82952545e-10 -2.48532957e-09]
[-4.82952545e-10 2.48532957e-09 -4.78395023e-09]
[ 4.82952545e-10 2.48532957e-09 4.78395023e-09]
[ 4.82952545e-10 -2.48532957e-09 -4.78395023e-09]
[-4.82952545e-10 -2.48532957e-09 4.78395023e-09]
[ 2.48532957e-09 -4.78395023e-09 -4.82952545e-10]
[ 2.48532957e-09 4.78395023e-09 4.82952545e-10]
[-2.48532957e-09 -4.78395023e-09 4.82952545e-10]
[-2.48532957e-09 4.78395023e-09 -4.82952545e-10]
[-4.82952545e-10 -4.78395023e-09 2.48532957e-09]
[ 4.82952545e-10 4.78395023e-09 2.48532957e-09]
[ 4.82952545e-10 -4.78395023e-09 -2.48532957e-09]
[-4.82952545e-10 4.78395023e-09 -2.48532957e-09]
[ 2.48532957e-09 -4.82952545e-10 -4.78395023e-09]
[ 2.48532957e-09 4.82952545e-10 4.78395023e-09]
[-2.48532957e-09 4.82952545e-10 -4.78395023e-09]
[-2.48532957e-09 -4.82952545e-10 4.78395023e-09]
[-4.78395023e-09 2.48532957e-09 -4.82952545e-10]
[ 4.78395023e-09 2.48532957e-09 4.82952545e-10]
[-4.78395023e-09 -2.48532957e-09 4.82952545e-10]
[ 4.78395023e-09 -2.48532957e-09 -4.82952545e-10]
[-4.78395023e-09 -4.82952545e-10 2.48532957e-09]
[ 4.78395023e-09 4.82952545e-10 2.48532957e-09]
[-4.78395023e-09 4.82952545e-10 -2.48532957e-09]
[ 4.78395023e-09 -4.82952545e-10 -2.48532957e-09]
[-4.82952545e-10 2.48532957e-09 -4.78395023e-09]
[ 4.82952545e-10 2.48532957e-09 4.78395023e-09]
[ 4.82952545e-10 -2.48532957e-09 -4.78395023e-09]
[-4.82952545e-10 -2.48532957e-09 4.78395023e-09]
[ 2.48532957e-09 -4.78395023e-09 -4.82952545e-10]
[ 2.48532957e-09 4.78395023e-09 4.82952545e-10]
[-2.48532957e-09 -4.78395023e-09 4.82952545e-10]
[-2.48532957e-09 4.78395023e-09 -4.82952545e-10]]
stress = [-1.03291682e-10 -1.03291682e-10 -1.03291682e-10 -4.70378856e-28
4.22167735e-34 -2.03361277e-52]
energy per atom = -4.174376153878607
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0