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_LeeHwang_2012LDA_Si__MO_517338295712_001
==== 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 16:20:59 -233.301553 0.707086
BFGS: 1 16:20:59 -233.565010 0.356207
BFGS: 2 16:20:59 -233.677822 0.147117
BFGS: 3 16:20:59 -233.690836 0.151280
BFGS: 4 16:21:00 -233.719800 0.155018
BFGS: 5 16:21:00 -233.733205 0.151377
BFGS: 6 16:21:00 -233.740251 0.145067
BFGS: 7 16:21:00 -233.743675 0.140453
BFGS: 8 16:21:00 -233.747468 0.135645
BFGS: 9 16:21:00 -233.752263 0.130487
BFGS: 10 16:21:01 -233.759024 0.123916
BFGS: 11 16:21:01 -233.769225 0.129650
BFGS: 12 16:21:01 -233.781795 0.163588
BFGS: 13 16:21:01 -233.794682 0.174928
BFGS: 14 16:21:02 -233.807002 0.164327
BFGS: 15 16:21:02 -233.817285 0.130103
BFGS: 16 16:21:02 -233.823934 0.064180
BFGS: 17 16:21:02 -233.825961 0.031735
BFGS: 18 16:21:02 -233.828164 0.028215
BFGS: 19 16:21:02 -233.829143 0.037800
BFGS: 20 16:21:02 -233.830659 0.048473
BFGS: 21 16:21:03 -233.832752 0.049550
BFGS: 22 16:21:03 -233.835811 0.041960
BFGS: 23 16:21:03 -233.838291 0.028360
BFGS: 24 16:21:03 -233.839233 0.010695
BFGS: 25 16:21:03 -233.839361 0.002464
BFGS: 26 16:21:03 -233.839370 0.001409
BFGS: 27 16:21:03 -233.839373 0.000987
BFGS: 28 16:21:04 -233.839374 0.000414
BFGS: 29 16:21:04 -233.839375 0.000139
BFGS: 30 16:21:04 -233.839375 0.000026
BFGS: 31 16:21:04 -233.839375 0.000004
BFGS: 32 16:21:04 -233.839375 0.000000
BFGS: 33 16:21:04 -233.839375 0.000000
BFGS: 34 16:21:05 -233.839375 0.000000
Minimization converged after 34 steps.
Maximum force component: 5.934516746320665e-09 eV/Angstrom
Maximum stress component: 7.265372616939609e-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']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10774077 0.10774077 0.10774077]
[0.89225923 0.89225923 0.10774077]
[0.89225923 0.10774077 0.89225923]
[0.10774077 0.89225923 0.89225923]
[0.60774077 0.60774077 0.60774077]
[0.39225923 0.39225923 0.60774077]
[0.39225923 0.60774077 0.39225923]
[0.60774077 0.39225923 0.39225923]
[0.06783475 0.06783475 0.28902323]
[0.93216525 0.93216525 0.28902323]
[0.93216525 0.06783475 0.71097677]
[0.06783475 0.93216525 0.71097677]
[0.28902323 0.06783475 0.06783475]
[0.28902323 0.93216525 0.93216525]
[0.71097677 0.93216525 0.06783475]
[0.71097677 0.06783475 0.93216525]
[0.06783475 0.28902323 0.06783475]
[0.93216525 0.28902323 0.93216525]
[0.06783475 0.71097677 0.93216525]
[0.93216525 0.71097677 0.06783475]
[0.56783475 0.56783475 0.78902323]
[0.43216525 0.43216525 0.78902323]
[0.43216525 0.56783475 0.21097677]
[0.56783475 0.43216525 0.21097677]
[0.78902323 0.56783475 0.56783475]
[0.78902323 0.43216525 0.43216525]
[0.21097677 0.43216525 0.56783475]
[0.21097677 0.56783475 0.43216525]
[0.56783475 0.78902323 0.56783475]
[0.43216525 0.78902323 0.43216525]
[0.56783475 0.21097677 0.43216525]
[0.43216525 0.21097677 0.56783475]
[0.52214275 0.86656162 0.73557458]
[0.47785725 0.13343838 0.73557458]
[0.47785725 0.86656162 0.26442542]
[0.52214275 0.13343838 0.26442542]
[0.73557458 0.52214275 0.86656162]
[0.73557458 0.47785725 0.13343838]
[0.26442542 0.47785725 0.86656162]
[0.26442542 0.52214275 0.13343838]
[0.86656162 0.73557458 0.52214275]
[0.13343838 0.73557458 0.47785725]
[0.86656162 0.26442542 0.47785725]
[0.13343838 0.26442542 0.52214275]
[0.86656162 0.52214275 0.73557458]
[0.13343838 0.47785725 0.73557458]
[0.86656162 0.47785725 0.26442542]
[0.13343838 0.52214275 0.26442542]
[0.52214275 0.73557458 0.86656162]
[0.47785725 0.73557458 0.13343838]
[0.47785725 0.26442542 0.86656162]
[0.52214275 0.26442542 0.13343838]
[0.73557458 0.86656162 0.52214275]
[0.73557458 0.13343838 0.47785725]
[0.26442542 0.86656162 0.47785725]
[0.26442542 0.13343838 0.52214275]
[0.02214275 0.36656162 0.23557458]
[0.97785725 0.63343838 0.23557458]
[0.97785725 0.36656162 0.76442542]
[0.02214275 0.63343838 0.76442542]
[0.23557458 0.02214275 0.36656162]
[0.23557458 0.97785725 0.63343838]
[0.76442542 0.97785725 0.36656162]
[0.76442542 0.02214275 0.63343838]
[0.36656162 0.23557458 0.02214275]
[0.63343838 0.23557458 0.97785725]
[0.36656162 0.76442542 0.97785725]
[0.63343838 0.76442542 0.02214275]
[0.36656162 0.02214275 0.23557458]
[0.63343838 0.97785725 0.23557458]
[0.36656162 0.97785725 0.76442542]
[0.63343838 0.02214275 0.76442542]
[0.02214275 0.23557458 0.36656162]
[0.97785725 0.23557458 0.63343838]
[0.97785725 0.76442542 0.36656162]
[0.02214275 0.76442542 0.63343838]
[0.23557458 0.36656162 0.02214275]
[0.23557458 0.63343838 0.97785725]
[0.76442542 0.36656162 0.97785725]
[0.76442542 0.63343838 0.02214275]]
cellpar = Cell([[12.41383609552935, 1.159424642965198e-33, -2.7175958708009406e-34], [-1.590651334181194e-32, 12.41383609552935, 1.105744588180696e-20], [2.706471519744379e-34, 1.1057445882001446e-20, 12.41383609552935]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.04016458e-31 2.04016458e-31 2.04016458e-31]
[ 5.18955352e-09 5.18955352e-09 5.18955352e-09]
[-5.18955352e-09 -5.18955352e-09 5.18955352e-09]
[-5.18955352e-09 5.18955352e-09 -5.18955352e-09]
[ 5.18955352e-09 -5.18955352e-09 -5.18955352e-09]
[ 5.18955352e-09 5.18955352e-09 5.18955352e-09]
[-5.18955352e-09 -5.18955352e-09 5.18955352e-09]
[-5.18955352e-09 5.18955352e-09 -5.18955352e-09]
[ 5.18955352e-09 -5.18955352e-09 -5.18955352e-09]
[ 5.93451675e-09 5.93451675e-09 -4.46479657e-09]
[-5.93451675e-09 -5.93451675e-09 -4.46479657e-09]
[-5.93451675e-09 5.93451675e-09 4.46479657e-09]
[ 5.93451675e-09 -5.93451675e-09 4.46479657e-09]
[-4.46479657e-09 5.93451675e-09 5.93451675e-09]
[-4.46479657e-09 -5.93451675e-09 -5.93451675e-09]
[ 4.46479657e-09 -5.93451675e-09 5.93451675e-09]
[ 4.46479657e-09 5.93451675e-09 -5.93451675e-09]
[ 5.93451675e-09 -4.46479657e-09 5.93451675e-09]
[-5.93451675e-09 -4.46479657e-09 -5.93451675e-09]
[ 5.93451675e-09 4.46479657e-09 -5.93451675e-09]
[-5.93451675e-09 4.46479657e-09 5.93451675e-09]
[ 5.93451675e-09 5.93451675e-09 -4.46479657e-09]
[-5.93451675e-09 -5.93451675e-09 -4.46479657e-09]
[-5.93451675e-09 5.93451675e-09 4.46479657e-09]
[ 5.93451675e-09 -5.93451675e-09 4.46479657e-09]
[-4.46479657e-09 5.93451675e-09 5.93451675e-09]
[-4.46479657e-09 -5.93451675e-09 -5.93451675e-09]
[ 4.46479657e-09 -5.93451675e-09 5.93451675e-09]
[ 4.46479657e-09 5.93451675e-09 -5.93451675e-09]
[ 5.93451675e-09 -4.46479657e-09 5.93451675e-09]
[-5.93451675e-09 -4.46479657e-09 -5.93451675e-09]
[ 5.93451675e-09 4.46479657e-09 -5.93451675e-09]
[-5.93451675e-09 4.46479657e-09 5.93451675e-09]
[ 7.90337000e-10 -5.43186918e-09 4.48759207e-09]
[-7.90337000e-10 5.43186918e-09 4.48759207e-09]
[-7.90337000e-10 -5.43186918e-09 -4.48759207e-09]
[ 7.90337000e-10 5.43186918e-09 -4.48759207e-09]
[ 4.48759207e-09 7.90337000e-10 -5.43186918e-09]
[ 4.48759207e-09 -7.90337000e-10 5.43186918e-09]
[-4.48759207e-09 -7.90337000e-10 -5.43186918e-09]
[-4.48759207e-09 7.90337000e-10 5.43186918e-09]
[-5.43186918e-09 4.48759207e-09 7.90337000e-10]
[ 5.43186918e-09 4.48759207e-09 -7.90337000e-10]
[-5.43186918e-09 -4.48759207e-09 -7.90337000e-10]
[ 5.43186918e-09 -4.48759207e-09 7.90337000e-10]
[-5.43186918e-09 7.90337000e-10 4.48759207e-09]
[ 5.43186918e-09 -7.90337000e-10 4.48759207e-09]
[-5.43186918e-09 -7.90337000e-10 -4.48759207e-09]
[ 5.43186918e-09 7.90337000e-10 -4.48759207e-09]
[ 7.90337000e-10 4.48759207e-09 -5.43186918e-09]
[-7.90337000e-10 4.48759207e-09 5.43186918e-09]
[-7.90337000e-10 -4.48759207e-09 -5.43186918e-09]
[ 7.90337000e-10 -4.48759207e-09 5.43186918e-09]
[ 4.48759207e-09 -5.43186918e-09 7.90337000e-10]
[ 4.48759207e-09 5.43186918e-09 -7.90337000e-10]
[-4.48759207e-09 -5.43186918e-09 -7.90337000e-10]
[-4.48759207e-09 5.43186918e-09 7.90337000e-10]
[ 7.90337000e-10 -5.43186918e-09 4.48759207e-09]
[-7.90337000e-10 5.43186918e-09 4.48759207e-09]
[-7.90337000e-10 -5.43186918e-09 -4.48759207e-09]
[ 7.90337000e-10 5.43186918e-09 -4.48759207e-09]
[ 4.48759207e-09 7.90337000e-10 -5.43186918e-09]
[ 4.48759207e-09 -7.90337000e-10 5.43186918e-09]
[-4.48759207e-09 -7.90337000e-10 -5.43186918e-09]
[-4.48759207e-09 7.90337000e-10 5.43186918e-09]
[-5.43186918e-09 4.48759207e-09 7.90337000e-10]
[ 5.43186918e-09 4.48759207e-09 -7.90337000e-10]
[-5.43186918e-09 -4.48759207e-09 -7.90337000e-10]
[ 5.43186918e-09 -4.48759207e-09 7.90337000e-10]
[-5.43186918e-09 7.90337000e-10 4.48759207e-09]
[ 5.43186918e-09 -7.90337000e-10 4.48759207e-09]
[-5.43186918e-09 -7.90337000e-10 -4.48759207e-09]
[ 5.43186918e-09 7.90337000e-10 -4.48759207e-09]
[ 7.90337000e-10 4.48759207e-09 -5.43186918e-09]
[-7.90337000e-10 4.48759207e-09 5.43186918e-09]
[-7.90337000e-10 -4.48759207e-09 -5.43186918e-09]
[ 7.90337000e-10 -4.48759207e-09 5.43186918e-09]
[ 4.48759207e-09 -5.43186918e-09 7.90337000e-10]
[ 4.48759207e-09 5.43186918e-09 -7.90337000e-10]
[-4.48759207e-09 -5.43186918e-09 -7.90337000e-10]
[-4.48759207e-09 5.43186918e-09 7.90337000e-10]]
stress = [-7.26537262e-11 -7.26537262e-11 -7.26537262e-11 -1.04887975e-30
-5.33233206e-35 3.10170159e-55]
energy per atom = -2.8516996925426707
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0