element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
SW_LeeHwang_2012GGA_Si__MO_040570764911_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 16:39:14 -128.536639 0.251735
BFGS: 1 16:39:15 -128.556506 0.201601
BFGS: 2 16:39:15 -128.594782 0.053592
BFGS: 3 16:39:15 -128.595952 0.044457
BFGS: 4 16:39:15 -128.597729 0.021217
BFGS: 5 16:39:15 -128.597825 0.021058
BFGS: 6 16:39:15 -128.597932 0.020616
BFGS: 7 16:39:15 -128.597990 0.020076
BFGS: 8 16:39:15 -128.598048 0.019244
BFGS: 9 16:39:15 -128.598127 0.017993
BFGS: 10 16:39:15 -128.598299 0.018868
BFGS: 11 16:39:15 -128.598592 0.022358
BFGS: 12 16:39:15 -128.598930 0.017774
BFGS: 13 16:39:15 -128.599107 0.007092
BFGS: 14 16:39:15 -128.599140 0.000969
BFGS: 15 16:39:16 -128.599142 0.000098
BFGS: 16 16:39:16 -128.599142 0.000012
BFGS: 17 16:39:16 -128.599142 0.000001
BFGS: 18 16:39:16 -128.599142 0.000000
BFGS: 19 16:39:16 -128.599142 0.000000
BFGS: 20 16:39:16 -128.599142 0.000000
Minimization converged after 20 steps.
Maximum force component: 4.47384980927987e-09 eV/Angstrom
Maximum stress component: 4.19159473090721e-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']
basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[6.83923821e-01 6.83923821e-01 6.83923821e-01]
[3.16076179e-01 3.16076179e-01 6.83923821e-01]
[3.16076179e-01 6.83923821e-01 3.16076179e-01]
[6.83923821e-01 3.16076179e-01 3.16076179e-01]
[1.83923821e-01 1.83923821e-01 8.16076179e-01]
[8.16076179e-01 8.16076179e-01 8.16076179e-01]
[1.83923821e-01 8.16076179e-01 1.83923821e-01]
[8.16076179e-01 1.83923821e-01 1.83923821e-01]
[3.16076179e-01 3.16076179e-01 3.16076179e-01]
[6.83923821e-01 6.83923821e-01 3.16076179e-01]
[6.83923821e-01 3.16076179e-01 6.83923821e-01]
[3.16076179e-01 6.83923821e-01 6.83923821e-01]
[8.16076179e-01 8.16076179e-01 1.83923821e-01]
[1.83923821e-01 1.83923821e-01 1.83923821e-01]
[8.16076179e-01 1.83923821e-01 8.16076179e-01]
[1.83923821e-01 8.16076179e-01 8.16076179e-01]
[2.18290155e-37 3.06216072e-01 1.18299858e-01]
[0.00000000e+00 6.93783928e-01 1.18299858e-01]
[7.46778346e-38 3.06216072e-01 8.81700142e-01]
[0.00000000e+00 6.93783928e-01 8.81700142e-01]
[1.18299858e-01 7.59349309e-38 3.06216072e-01]
[1.18299858e-01 1.38063511e-37 6.93783928e-01]
[8.81700142e-01 0.00000000e+00 3.06216072e-01]
[8.81700142e-01 0.00000000e+00 6.93783928e-01]
[3.06216072e-01 1.18299858e-01 1.54170920e-37]
[6.93783928e-01 1.18299858e-01 0.00000000e+00]
[3.06216072e-01 8.81700142e-01 1.38063511e-38]
[6.93783928e-01 8.81700142e-01 0.00000000e+00]
[8.06216072e-01 5.00000000e-01 3.81700142e-01]
[1.93783928e-01 5.00000000e-01 3.81700142e-01]
[8.06216072e-01 5.00000000e-01 6.18299858e-01]
[1.93783928e-01 5.00000000e-01 6.18299858e-01]
[5.00000000e-01 6.18299858e-01 1.93783928e-01]
[5.00000000e-01 6.18299858e-01 8.06216072e-01]
[5.00000000e-01 3.81700142e-01 1.93783928e-01]
[5.00000000e-01 3.81700142e-01 8.06216072e-01]
[6.18299858e-01 8.06216072e-01 5.00000000e-01]
[6.18299858e-01 1.93783928e-01 5.00000000e-01]
[3.81700142e-01 8.06216072e-01 5.00000000e-01]
[3.81700142e-01 1.93783928e-01 5.00000000e-01]]
cellpar = Cell([[10.21698791802212, 5.898181247309738e-33, 3.432788613375386e-34], [4.2145732028145846e-33, 10.21698791802212, -3.5098046481011793e-22], [-1.467493231862955e-33, -3.50980464808654e-22, 10.21698791802212]])
forces = [[-2.09890165e-32 4.19780330e-32 -1.44205608e-54]
[-5.25737476e-66 -4.19780330e-32 -8.39560660e-32]
[-1.73162085e-65 -4.19780330e-32 1.44205608e-54]
[-1.67912132e-31 4.19780330e-32 -1.67912132e-31]
[ 4.19780330e-32 1.44205608e-54 -4.19780330e-32]
[-1.67912132e-31 -1.67912132e-31 4.19780330e-32]
[-1.74660404e-09 -1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 -1.74660404e-09 1.74660404e-09]
[-1.74660404e-09 1.74660404e-09 1.74660404e-09]
[-1.74660404e-09 -1.74660404e-09 1.74660404e-09]
[ 1.74660404e-09 1.74660404e-09 1.74660404e-09]
[-1.74660404e-09 1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 -1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 1.74660404e-09 1.74660404e-09]
[-1.74660404e-09 -1.74660404e-09 1.74660404e-09]
[-1.74660404e-09 1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 -1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 1.74660404e-09 -1.74660404e-09]
[-1.74660404e-09 -1.74660404e-09 -1.74660404e-09]
[ 1.74660404e-09 -1.74660404e-09 1.74660404e-09]
[-1.74660404e-09 1.74660404e-09 1.74660404e-09]
[-2.09890165e-32 -6.15656226e-10 -4.47384981e-09]
[-2.62362706e-32 6.15656226e-10 -4.47384981e-09]
[-2.09890165e-32 -6.15656226e-10 4.47384981e-09]
[-1.04945083e-32 6.15656226e-10 4.47384981e-09]
[-4.47384981e-09 -2.60758730e-32 -6.15656226e-10]
[-4.47384981e-09 -2.11494141e-32 6.15656226e-10]
[ 4.47384981e-09 2.11494141e-32 -6.15656226e-10]
[ 4.47384981e-09 -4.21384306e-32 6.15656226e-10]
[-6.15656226e-10 -4.47384981e-09 1.27452262e-31]
[ 6.15656226e-10 -4.47384981e-09 1.53688533e-31]
[-6.15656226e-10 4.47384981e-09 -1.69430295e-31]
[ 6.15656226e-10 4.47384981e-09 -1.74677550e-31]
[-6.15656226e-10 -1.53688533e-31 4.47384981e-09]
[ 6.15656226e-10 -1.95666566e-31 4.47384981e-09]
[-6.15656226e-10 1.95666566e-31 -4.47384981e-09]
[ 6.15656226e-10 1.11710500e-31 -4.47384981e-09]
[-4.19780330e-32 -4.47384981e-09 6.15656226e-10]
[ 2.09890165e-32 -4.47384981e-09 -6.15656226e-10]
[-2.09890165e-32 4.47384981e-09 6.15656226e-10]
[ 1.93392016e-42 4.47384981e-09 -6.15656226e-10]
[-4.47384981e-09 -6.15656226e-10 6.31274471e-32]
[-4.47384981e-09 6.15656226e-10 -1.05105480e-31]
[ 4.47384981e-09 -6.15656226e-10 2.11494141e-32]
[ 4.47384981e-09 6.15656226e-10 -6.31274471e-32]]
stress = [ 4.19159473e-11 4.19159473e-11 4.19159473e-11 -2.20497557e-28
7.87197019e-35 -5.27689433e-52]
energy per atom = -2.795633515337638
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0