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:
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000
==== 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 16:39:19 -210.225366 0.285964
BFGS: 1 16:39:19 -210.232133 0.281260
BFGS: 2 16:39:19 -210.263867 0.236074
BFGS: 3 16:39:19 -210.269530 0.226930
BFGS: 4 16:39:19 -210.296467 0.186772
BFGS: 5 16:39:19 -210.319273 0.148626
BFGS: 6 16:39:19 -210.339289 0.146836
BFGS: 7 16:39:19 -210.357130 0.135995
BFGS: 8 16:39:19 -210.372594 0.116036
BFGS: 9 16:39:19 -210.384527 0.095225
BFGS: 10 16:39:19 -210.389382 0.046682
BFGS: 11 16:39:20 -210.390307 0.017513
BFGS: 12 16:39:20 -210.390576 0.004897
BFGS: 13 16:39:20 -210.390586 0.002790
BFGS: 14 16:39:20 -210.390590 0.001028
BFGS: 15 16:39:20 -210.390591 0.000174
BFGS: 16 16:39:20 -210.390591 0.000036
BFGS: 17 16:39:20 -210.390591 0.000005
BFGS: 18 16:39:20 -210.390591 0.000000
BFGS: 19 16:39:20 -210.390591 0.000000
BFGS: 20 16:39:20 -210.390591 0.000000
BFGS: 21 16:39:20 -210.390591 0.000000
Minimization converged after 21 steps.
Maximum force component: 1.4461792608639065e-09 eV/Angstrom
Maximum stress component: 4.002115317711146e-12 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 7.59377694e-35]
[5.00000000e-01 7.50000000e-01 7.59377694e-35]
[1.50805364e-36 5.00000000e-01 2.50000000e-01]
[1.31655252e-35 5.00000000e-01 7.50000000e-01]
[6.83803415e-01 6.83803415e-01 6.83803415e-01]
[3.16196585e-01 3.16196585e-01 6.83803415e-01]
[3.16196585e-01 6.83803415e-01 3.16196585e-01]
[6.83803415e-01 3.16196585e-01 3.16196585e-01]
[1.83803415e-01 1.83803415e-01 8.16196585e-01]
[8.16196585e-01 8.16196585e-01 8.16196585e-01]
[1.83803415e-01 8.16196585e-01 1.83803415e-01]
[8.16196585e-01 1.83803415e-01 1.83803415e-01]
[3.16196585e-01 3.16196585e-01 3.16196585e-01]
[6.83803415e-01 6.83803415e-01 3.16196585e-01]
[6.83803415e-01 3.16196585e-01 6.83803415e-01]
[3.16196585e-01 6.83803415e-01 6.83803415e-01]
[8.16196585e-01 8.16196585e-01 1.83803415e-01]
[1.83803415e-01 1.83803415e-01 1.83803415e-01]
[8.16196585e-01 1.83803415e-01 8.16196585e-01]
[1.83803415e-01 8.16196585e-01 8.16196585e-01]
[5.74989049e-37 3.07533779e-01 1.17157835e-01]
[0.00000000e+00 6.92466221e-01 1.17157835e-01]
[2.45304764e-37 3.07533779e-01 8.82842165e-01]
[0.00000000e+00 6.92466221e-01 8.82842165e-01]
[1.17157835e-01 0.00000000e+00 3.07533779e-01]
[1.17157835e-01 0.00000000e+00 6.92466221e-01]
[8.82842165e-01 0.00000000e+00 3.07533779e-01]
[8.82842165e-01 0.00000000e+00 6.92466221e-01]
[3.07533779e-01 1.17157835e-01 9.49222118e-36]
[6.92466221e-01 1.17157835e-01 0.00000000e+00]
[3.07533779e-01 8.82842165e-01 2.27813308e-34]
[6.92466221e-01 8.82842165e-01 7.59377694e-35]
[8.07533779e-01 5.00000000e-01 3.82842165e-01]
[1.92466221e-01 5.00000000e-01 3.82842165e-01]
[8.07533779e-01 5.00000000e-01 6.17157835e-01]
[1.92466221e-01 5.00000000e-01 6.17157835e-01]
[5.00000000e-01 6.17157835e-01 1.92466221e-01]
[5.00000000e-01 6.17157835e-01 8.07533779e-01]
[5.00000000e-01 3.82842165e-01 1.92466221e-01]
[5.00000000e-01 3.82842165e-01 8.07533779e-01]
[6.17157835e-01 8.07533779e-01 5.00000000e-01]
[6.17157835e-01 1.92466221e-01 5.00000000e-01]
[3.82842165e-01 8.07533779e-01 5.00000000e-01]
[3.82842165e-01 1.92466221e-01 5.00000000e-01]]
cellpar = Cell([[10.144780173970018, -6.440180827550173e-32, 3.702081462398837e-32], [-8.870453426864203e-32, 10.144780173970018, 5.1069338617075385e-18], [-4.750880763507188e-34, 5.106933861707561e-18, 10.144780173970018]])
forces = [[-1.66725426e-31 1.05841810e-63 -6.08422361e-64]
[ 6.66901706e-31 2.21432207e-32 1.11470098e-50]
[ 8.74511243e-63 -1.00035256e-30 3.90762718e-32]
[-9.47585427e-63 1.08371527e-30 5.45547772e-49]
[ 4.68473012e-65 -5.03582559e-49 -1.00035256e-30]
[-3.12610175e-32 5.03582559e-49 1.00035256e-30]
[-8.82365229e-10 -8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 -8.82365229e-10 8.82365229e-10]
[-8.82365229e-10 8.82365229e-10 8.82365229e-10]
[-8.82365229e-10 -8.82365229e-10 8.82365229e-10]
[ 8.82365229e-10 8.82365229e-10 8.82365229e-10]
[-8.82365229e-10 8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 -8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 8.82365229e-10 8.82365229e-10]
[-8.82365229e-10 -8.82365229e-10 8.82365229e-10]
[-8.82365229e-10 8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 -8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 8.82365229e-10 -8.82365229e-10]
[-8.82365229e-10 -8.82365229e-10 -8.82365229e-10]
[ 8.82365229e-10 -8.82365229e-10 8.82365229e-10]
[-8.82365229e-10 8.82365229e-10 8.82365229e-10]
[-1.61189621e-32 3.07769427e-10 1.44617926e-09]
[-4.23326278e-33 -3.07769427e-10 1.44617926e-09]
[ 2.50739411e-32 3.07769427e-10 -1.44617926e-09]
[ 4.23326278e-32 -3.07769427e-10 -1.44617926e-09]
[ 1.44617926e-09 1.54890523e-28 3.07769427e-10]
[ 1.44617926e-09 -1.54904037e-28 -3.07769427e-10]
[-1.44617926e-09 1.54909247e-28 3.07769427e-10]
[-1.44617926e-09 -1.54874729e-28 -3.07769427e-10]
[ 3.07769427e-10 1.44617926e-09 7.27997377e-28]
[-3.07769427e-10 1.44617926e-09 7.28013333e-28]
[ 3.07769427e-10 -1.44617926e-09 -7.28010077e-28]
[-3.07769427e-10 -1.44617926e-09 -7.27981747e-28]
[ 3.07769427e-10 -7.28019195e-28 -1.44617926e-09]
[-3.07769427e-10 -7.27946252e-28 -1.44617926e-09]
[ 3.07769427e-10 7.27972303e-28 1.44617926e-09]
[-3.07769427e-10 7.28055666e-28 1.44617926e-09]
[ 3.90762718e-32 1.44617926e-09 -3.07769427e-10]
[-3.64711871e-32 1.44617926e-09 3.07769427e-10]
[ 6.25220349e-32 -1.44617926e-09 -3.07769427e-10]
[ 1.26307754e-41 -1.44617926e-09 3.07769427e-10]
[ 1.44617926e-09 3.07769427e-10 1.54911852e-28]
[ 1.44617926e-09 -3.07769427e-10 -1.54911852e-28]
[-1.44617926e-09 3.07769427e-10 1.54937903e-28]
[-1.44617926e-09 -3.07769427e-10 -1.54891011e-28]]
stress = [-4.00211532e-12 -4.00211532e-12 -4.00211532e-12 -1.95715089e-28
-3.19377201e-34 -3.23082884e-50]
energy per atom = -4.573708494948483
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0