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_2012GGA_Si__MO_040570764911_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 17:21:52 -219.197006 1.295078
BFGS: 1 17:21:53 -220.018152 0.544579
BFGS: 2 17:21:54 -220.238286 0.261686
BFGS: 3 17:21:55 -220.265791 0.247668
BFGS: 4 17:21:55 -220.313924 0.226540
BFGS: 5 17:21:56 -220.345005 0.217189
BFGS: 6 17:21:56 -220.364358 0.216133
BFGS: 7 17:21:57 -220.375351 0.217994
BFGS: 8 17:21:58 -220.385749 0.217954
BFGS: 9 17:21:59 -220.398923 0.212568
BFGS: 10 17:21:59 -220.416676 0.198530
BFGS: 11 17:22:00 -220.438216 0.177137
BFGS: 12 17:22:00 -220.460022 0.166270
BFGS: 13 17:22:01 -220.481849 0.172076
BFGS: 14 17:22:02 -220.502142 0.160421
BFGS: 15 17:22:02 -220.519132 0.130352
BFGS: 16 17:22:02 -220.531375 0.078210
BFGS: 17 17:22:03 -220.537420 0.069088
BFGS: 18 17:22:03 -220.542397 0.065385
BFGS: 19 17:22:03 -220.548287 0.073628
BFGS: 20 17:22:04 -220.554572 0.107375
BFGS: 21 17:22:05 -220.564021 0.127209
BFGS: 22 17:22:06 -220.576714 0.119931
BFGS: 23 17:22:06 -220.587547 0.100800
BFGS: 24 17:22:07 -220.596502 0.057533
BFGS: 25 17:22:07 -220.600266 0.021298
BFGS: 26 17:22:07 -220.600617 0.008019
BFGS: 27 17:22:08 -220.600679 0.001907
BFGS: 28 17:22:08 -220.600682 0.001004
BFGS: 29 17:22:09 -220.600683 0.000727
BFGS: 30 17:22:10 -220.600683 0.000425
BFGS: 31 17:22:10 -220.600683 0.000097
BFGS: 32 17:22:11 -220.600683 0.000025
BFGS: 33 17:22:11 -220.600683 0.000009
BFGS: 34 17:22:12 -220.600683 0.000001
BFGS: 35 17:22:12 -220.600683 0.000000
BFGS: 36 17:22:13 -220.600683 0.000000
BFGS: 37 17:22:13 -220.600683 0.000000
Minimization converged after 37 steps.
Maximum force component: 4.652679165551013e-09 eV/Angstrom
Maximum stress component: 1.3774281574644272e-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 ]
[0.10754468 0.10754468 0.10754468]
[0.89245532 0.89245532 0.10754468]
[0.89245532 0.10754468 0.89245532]
[0.10754468 0.89245532 0.89245532]
[0.60754468 0.60754468 0.60754468]
[0.39245532 0.39245532 0.60754468]
[0.39245532 0.60754468 0.39245532]
[0.60754468 0.39245532 0.39245532]
[0.06786494 0.06786494 0.28877718]
[0.93213506 0.93213506 0.28877718]
[0.93213506 0.06786494 0.71122282]
[0.06786494 0.93213506 0.71122282]
[0.28877718 0.06786494 0.06786494]
[0.28877718 0.93213506 0.93213506]
[0.71122282 0.93213506 0.06786494]
[0.71122282 0.06786494 0.93213506]
[0.06786494 0.28877718 0.06786494]
[0.93213506 0.28877718 0.93213506]
[0.06786494 0.71122282 0.93213506]
[0.93213506 0.71122282 0.06786494]
[0.56786494 0.56786494 0.78877718]
[0.43213506 0.43213506 0.78877718]
[0.43213506 0.56786494 0.21122282]
[0.56786494 0.43213506 0.21122282]
[0.78877718 0.56786494 0.56786494]
[0.78877718 0.43213506 0.43213506]
[0.21122282 0.43213506 0.56786494]
[0.21122282 0.56786494 0.43213506]
[0.56786494 0.78877718 0.56786494]
[0.43213506 0.78877718 0.43213506]
[0.56786494 0.21122282 0.43213506]
[0.43213506 0.21122282 0.56786494]
[0.52211361 0.86623641 0.73558894]
[0.47788639 0.13376359 0.73558894]
[0.47788639 0.86623641 0.26441106]
[0.52211361 0.13376359 0.26441106]
[0.73558894 0.52211361 0.86623641]
[0.73558894 0.47788639 0.13376359]
[0.26441106 0.47788639 0.86623641]
[0.26441106 0.52211361 0.13376359]
[0.86623641 0.73558894 0.52211361]
[0.13376359 0.73558894 0.47788639]
[0.86623641 0.26441106 0.47788639]
[0.13376359 0.26441106 0.52211361]
[0.86623641 0.52211361 0.73558894]
[0.13376359 0.47788639 0.73558894]
[0.86623641 0.47788639 0.26441106]
[0.13376359 0.52211361 0.26441106]
[0.52211361 0.73558894 0.86623641]
[0.47788639 0.73558894 0.13376359]
[0.47788639 0.26441106 0.86623641]
[0.52211361 0.26441106 0.13376359]
[0.73558894 0.86623641 0.52211361]
[0.73558894 0.13376359 0.47788639]
[0.26441106 0.86623641 0.47788639]
[0.26441106 0.13376359 0.52211361]
[0.02211361 0.36623641 0.23558894]
[0.97788639 0.63376359 0.23558894]
[0.97788639 0.36623641 0.76441106]
[0.02211361 0.63376359 0.76441106]
[0.23558894 0.02211361 0.36623641]
[0.23558894 0.97788639 0.63376359]
[0.76441106 0.97788639 0.36623641]
[0.76441106 0.02211361 0.63376359]
[0.36623641 0.23558894 0.02211361]
[0.63376359 0.23558894 0.97788639]
[0.36623641 0.76441106 0.97788639]
[0.63376359 0.76441106 0.02211361]
[0.36623641 0.02211361 0.23558894]
[0.63376359 0.97788639 0.23558894]
[0.36623641 0.97788639 0.76441106]
[0.63376359 0.02211361 0.76441106]
[0.02211361 0.23558894 0.36623641]
[0.97788639 0.23558894 0.63376359]
[0.97788639 0.76441106 0.36623641]
[0.02211361 0.76441106 0.63376359]
[0.23558894 0.36623641 0.02211361]
[0.23558894 0.63376359 0.97788639]
[0.76441106 0.36623641 0.97788639]
[0.76441106 0.63376359 0.02211361]]
cellpar = Cell([[12.594873720195096, -2.9770894985709673e-33, -3.861025369832755e-33], [1.758162392286621e-32, 12.594873720195096, -7.317888313603678e-19], [3.986458866340043e-33, -7.317888313601743e-19, 12.594873720195096]])
forces = [[ 1.03495870e-31 1.03495870e-31 1.03495870e-31]
[ 4.13983479e-31 4.13983479e-31 4.13983479e-31]
[-2.57675895e-09 -2.57675895e-09 -2.57675895e-09]
[ 2.57675895e-09 2.57675895e-09 -2.57675895e-09]
[ 2.57675895e-09 -2.57675895e-09 2.57675895e-09]
[-2.57675895e-09 2.57675895e-09 2.57675895e-09]
[-2.57675895e-09 -2.57675895e-09 -2.57675895e-09]
[ 2.57675895e-09 2.57675895e-09 -2.57675895e-09]
[ 2.57675895e-09 -2.57675895e-09 2.57675895e-09]
[-2.57675895e-09 2.57675895e-09 2.57675895e-09]
[ 1.97534109e-10 1.97534109e-10 2.48530696e-09]
[-1.97534109e-10 -1.97534109e-10 2.48530696e-09]
[-1.97534109e-10 1.97534109e-10 -2.48530696e-09]
[ 1.97534109e-10 -1.97534109e-10 -2.48530696e-09]
[ 2.48530696e-09 1.97534109e-10 1.97534109e-10]
[ 2.48530696e-09 -1.97534109e-10 -1.97534109e-10]
[-2.48530696e-09 -1.97534109e-10 1.97534109e-10]
[-2.48530696e-09 1.97534109e-10 -1.97534109e-10]
[ 1.97534109e-10 2.48530696e-09 1.97534109e-10]
[-1.97534109e-10 2.48530696e-09 -1.97534109e-10]
[ 1.97534109e-10 -2.48530696e-09 -1.97534109e-10]
[-1.97534109e-10 -2.48530696e-09 1.97534109e-10]
[ 1.97534109e-10 1.97534109e-10 2.48530696e-09]
[-1.97534109e-10 -1.97534109e-10 2.48530696e-09]
[-1.97534109e-10 1.97534109e-10 -2.48530696e-09]
[ 1.97534109e-10 -1.97534109e-10 -2.48530696e-09]
[ 2.48530696e-09 1.97534109e-10 1.97534109e-10]
[ 2.48530696e-09 -1.97534109e-10 -1.97534109e-10]
[-2.48530696e-09 -1.97534109e-10 1.97534109e-10]
[-2.48530696e-09 1.97534109e-10 -1.97534109e-10]
[ 1.97534109e-10 2.48530696e-09 1.97534109e-10]
[-1.97534109e-10 2.48530696e-09 -1.97534109e-10]
[ 1.97534109e-10 -2.48530696e-09 -1.97534109e-10]
[-1.97534109e-10 -2.48530696e-09 1.97534109e-10]
[ 2.44761238e-09 -4.65267917e-09 -2.14275242e-09]
[-2.44761238e-09 4.65267917e-09 -2.14275242e-09]
[-2.44761238e-09 -4.65267917e-09 2.14275242e-09]
[ 2.44761238e-09 4.65267917e-09 2.14275242e-09]
[-2.14275242e-09 2.44761238e-09 -4.65267917e-09]
[-2.14275242e-09 -2.44761238e-09 4.65267917e-09]
[ 2.14275242e-09 -2.44761238e-09 -4.65267917e-09]
[ 2.14275242e-09 2.44761238e-09 4.65267917e-09]
[-4.65267917e-09 -2.14275242e-09 2.44761238e-09]
[ 4.65267917e-09 -2.14275242e-09 -2.44761238e-09]
[-4.65267917e-09 2.14275242e-09 -2.44761238e-09]
[ 4.65267917e-09 2.14275242e-09 2.44761238e-09]
[-4.65267917e-09 2.44761238e-09 -2.14275242e-09]
[ 4.65267917e-09 -2.44761238e-09 -2.14275242e-09]
[-4.65267917e-09 -2.44761238e-09 2.14275242e-09]
[ 4.65267917e-09 2.44761238e-09 2.14275242e-09]
[ 2.44761238e-09 -2.14275242e-09 -4.65267917e-09]
[-2.44761238e-09 -2.14275242e-09 4.65267917e-09]
[-2.44761238e-09 2.14275242e-09 -4.65267917e-09]
[ 2.44761238e-09 2.14275242e-09 4.65267917e-09]
[-2.14275242e-09 -4.65267917e-09 2.44761238e-09]
[-2.14275242e-09 4.65267917e-09 -2.44761238e-09]
[ 2.14275242e-09 -4.65267917e-09 -2.44761238e-09]
[ 2.14275242e-09 4.65267917e-09 2.44761238e-09]
[ 2.44761238e-09 -4.65267917e-09 -2.14275242e-09]
[-2.44761238e-09 4.65267917e-09 -2.14275242e-09]
[-2.44761238e-09 -4.65267917e-09 2.14275242e-09]
[ 2.44761238e-09 4.65267917e-09 2.14275242e-09]
[-2.14275242e-09 2.44761238e-09 -4.65267917e-09]
[-2.14275242e-09 -2.44761238e-09 4.65267917e-09]
[ 2.14275242e-09 -2.44761238e-09 -4.65267917e-09]
[ 2.14275242e-09 2.44761238e-09 4.65267917e-09]
[-4.65267917e-09 -2.14275242e-09 2.44761238e-09]
[ 4.65267917e-09 -2.14275242e-09 -2.44761238e-09]
[-4.65267917e-09 2.14275242e-09 -2.44761238e-09]
[ 4.65267917e-09 2.14275242e-09 2.44761238e-09]
[-4.65267917e-09 2.44761238e-09 -2.14275242e-09]
[ 4.65267917e-09 -2.44761238e-09 -2.14275242e-09]
[-4.65267917e-09 -2.44761238e-09 2.14275242e-09]
[ 4.65267917e-09 2.44761238e-09 2.14275242e-09]
[ 2.44761238e-09 -2.14275242e-09 -4.65267917e-09]
[-2.44761238e-09 -2.14275242e-09 4.65267917e-09]
[-2.44761238e-09 2.14275242e-09 -4.65267917e-09]
[ 2.44761238e-09 2.14275242e-09 4.65267917e-09]
[-2.14275242e-09 -4.65267917e-09 2.44761238e-09]
[-2.14275242e-09 4.65267917e-09 -2.44761238e-09]
[ 2.14275242e-09 -4.65267917e-09 -2.44761238e-09]
[ 2.14275242e-09 4.65267917e-09 2.44761238e-09]]
stress = [-1.37742816e-11 -1.37742816e-11 -1.37742816e-11 -3.88942524e-29
-4.62696474e-61 -5.29626360e-60]
energy per atom = -2.6902522318086004
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0