element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 16:10:24 -182.226644 0.315587
BFGS: 1 16:10:25 -182.231919 0.311983
BFGS: 2 16:10:25 -182.265059 0.270946
BFGS: 3 16:10:25 -182.277667 0.245349
BFGS: 4 16:10:25 -182.298966 0.202613
BFGS: 5 16:10:25 -182.319812 0.173750
BFGS: 6 16:10:25 -182.338565 0.149271
BFGS: 7 16:10:25 -182.352735 0.125383
BFGS: 8 16:10:25 -182.360066 0.149893
BFGS: 9 16:10:25 -182.366477 0.142273
BFGS: 10 16:10:25 -182.374658 0.091647
BFGS: 11 16:10:25 -182.379766 0.084832
BFGS: 12 16:10:26 -182.382619 0.068790
BFGS: 13 16:10:26 -182.384001 0.042033
BFGS: 14 16:10:26 -182.384779 0.033461
BFGS: 15 16:10:26 -182.385165 0.034872
BFGS: 16 16:10:26 -182.385349 0.034998
BFGS: 17 16:10:26 -182.385455 0.034401
BFGS: 18 16:10:26 -182.385539 0.033609
BFGS: 19 16:10:26 -182.385619 0.032912
BFGS: 20 16:10:26 -182.385719 0.032190
BFGS: 21 16:10:26 -182.385888 0.030941
BFGS: 22 16:10:27 -182.386195 0.031164
BFGS: 23 16:10:27 -182.386687 0.037395
BFGS: 24 16:10:27 -182.387293 0.034235
BFGS: 25 16:10:27 -182.387814 0.024505
BFGS: 26 16:10:27 -182.388174 0.024873
BFGS: 27 16:10:27 -182.388414 0.017763
BFGS: 28 16:10:27 -182.388565 0.012784
BFGS: 29 16:10:27 -182.388639 0.007699
BFGS: 30 16:10:27 -182.388665 0.005469
BFGS: 31 16:10:27 -182.388672 0.002750
BFGS: 32 16:10:27 -182.388673 0.000840
BFGS: 33 16:10:27 -182.388674 0.000311
BFGS: 34 16:10:27 -182.388674 0.000138
BFGS: 35 16:10:27 -182.388674 0.000048
BFGS: 36 16:10:27 -182.388674 0.000007
BFGS: 37 16:10:27 -182.388674 0.000001
BFGS: 38 16:10:27 -182.388674 0.000000
BFGS: 39 16:10:27 -182.388674 0.000000
BFGS: 40 16:10:27 -182.388674 0.000000
Minimization converged after 40 steps.
Maximum force component: 5.492275469046951e-09 eV/Angstrom
Maximum stress component: 1.2491642519251017e-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']
basis = [[3.33333330e-01 6.66666670e-01 6.12155919e-01]
[6.66666663e-01 3.33333337e-01 6.12155919e-01]
[6.66666663e-01 3.33333337e-01 3.87844081e-01]
[3.33333330e-01 6.66666670e-01 3.87844081e-01]
[7.57434326e-01 3.33333361e-09 2.72077210e-36]
[9.99999997e-01 7.57434333e-01 1.55856810e-36]
[2.42565667e-01 2.42565674e-01 0.00000000e+00]
[2.42565667e-01 3.33333361e-09 1.35413254e-36]
[9.99999997e-01 2.42565674e-01 0.00000000e+00]
[7.57434326e-01 7.57434333e-01 1.93656207e-36]
[8.67240301e-01 7.34480611e-01 5.00000000e-01]
[2.65519389e-01 1.32759699e-01 5.00000000e-01]
[8.67240301e-01 1.32759699e-01 5.00000000e-01]
[1.32759693e-01 2.65519396e-01 5.00000000e-01]
[7.34480604e-01 8.67240307e-01 5.00000000e-01]
[1.32759693e-01 8.67240307e-01 5.00000000e-01]
[3.80846929e-01 3.33333361e-09 8.13651258e-01]
[9.99999997e-01 3.80846936e-01 8.13651258e-01]
[6.19153064e-01 6.19153071e-01 8.13651258e-01]
[6.19153064e-01 3.33333361e-09 8.13651258e-01]
[9.99999997e-01 6.19153071e-01 8.13651258e-01]
[3.80846929e-01 3.80846936e-01 8.13651258e-01]
[9.99999997e-01 3.80846936e-01 1.86348742e-01]
[3.80846929e-01 3.33333361e-09 1.86348742e-01]
[6.19153064e-01 6.19153071e-01 1.86348742e-01]
[9.99999997e-01 6.19153071e-01 1.86348742e-01]
[6.19153064e-01 3.33333361e-09 1.86348742e-01]
[3.80846929e-01 3.80846936e-01 1.86348742e-01]
[7.91109982e-01 5.82219974e-01 6.87751567e-01]
[4.17780026e-01 2.08890018e-01 6.87751567e-01]
[7.91109982e-01 2.08890018e-01 6.87751567e-01]
[2.08890011e-01 4.17780032e-01 6.87751567e-01]
[5.82219968e-01 7.91109989e-01 6.87751567e-01]
[2.08890011e-01 7.91109989e-01 6.87751567e-01]
[5.82219968e-01 7.91109989e-01 3.12248433e-01]
[2.08890011e-01 4.17780032e-01 3.12248433e-01]
[2.08890011e-01 7.91109989e-01 3.12248433e-01]
[4.17780026e-01 2.08890018e-01 3.12248433e-01]
[7.91109982e-01 5.82219974e-01 3.12248433e-01]
[7.91109982e-01 2.08890018e-01 3.12248433e-01]]
cellpar = Cell([[10.099572063711566, 1.3971491838318093e-18, 1.331929090355885e-38], [-5.049786031855783, 8.746485974525843, 1.306620333066511e-37], [2.24764401466346e-37, 5.460470688287076e-36, 10.353085651457508]])
forces = [[ 8.29912246e-32 2.87490035e-31 1.94909830e-09]
[ 1.74281572e-30 -7.18725088e-31 1.94909830e-09]
[ 9.95894695e-31 -5.74980070e-31 -1.94909830e-09]
[-7.46921021e-31 -4.31235053e-31 -1.94909830e-09]
[-1.56571483e-09 -2.16740764e-28 -1.70148844e-31]
[ 7.82857416e-10 -1.35594882e-09 -1.70148844e-31]
[ 7.82857416e-10 1.35594882e-09 1.70148844e-31]
[ 1.56571483e-09 2.16453274e-28 8.50744221e-32]
[-7.82857416e-10 1.35594882e-09 1.70148844e-31]
[-7.82857416e-10 -1.35594882e-09 -1.70148844e-31]
[-4.27650263e-25 1.84062613e-09 -2.55223266e-31]
[-1.59402899e-09 -9.20313066e-10 -1.70148844e-31]
[ 1.59402899e-09 -9.20313066e-10 8.50744221e-32]
[ 3.60485343e-26 -1.84062613e-09 1.27611633e-31]
[ 1.59402899e-09 9.20313066e-10 1.65513112e-47]
[-1.59402899e-09 9.20313066e-10 -1.70148844e-31]
[-5.49227547e-09 -7.59778474e-28 -2.24324216e-09]
[ 2.74613773e-09 -4.75645008e-09 -2.24324216e-09]
[ 2.74613773e-09 4.75645008e-09 -2.24324216e-09]
[ 5.49227547e-09 7.59643713e-28 -2.24324216e-09]
[-2.74613773e-09 4.75645008e-09 -2.24324216e-09]
[-2.74613773e-09 -4.75645008e-09 -2.24324216e-09]
[ 2.74613773e-09 -4.75645008e-09 2.24324216e-09]
[-5.49227547e-09 -7.59787458e-28 2.24324216e-09]
[ 2.74613773e-09 4.75645008e-09 2.24324216e-09]
[-2.74613773e-09 4.75645008e-09 2.24324216e-09]
[ 5.49227547e-09 7.59787458e-28 2.24324216e-09]
[-2.74613773e-09 -4.75645008e-09 2.24324216e-09]
[ 2.58107901e-25 1.23905338e-09 6.25506985e-10]
[-1.07305170e-09 -6.19526688e-10 6.25506985e-10]
[ 1.07305170e-09 -6.19526688e-10 6.25506985e-10]
[-2.58107901e-25 -1.23905338e-09 6.25506985e-10]
[ 1.07305170e-09 6.19526688e-10 6.25506985e-10]
[-1.07305170e-09 6.19526688e-10 6.25506985e-10]
[ 1.07305170e-09 6.19526688e-10 -6.25506985e-10]
[-2.58107901e-25 -1.23905338e-09 -6.25506985e-10]
[-1.07305170e-09 6.19526688e-10 -6.25506985e-10]
[-1.07305170e-09 -6.19526688e-10 -6.25506985e-10]
[ 2.58107901e-25 1.23905338e-09 -6.25506985e-10]
[ 1.07305170e-09 -6.19526688e-10 -6.25506985e-10]]
stress = [ 1.01686210e-10 1.01686210e-10 1.24916425e-10 -1.63342160e-33
3.14352134e-34 4.43175486e-26]
energy per atom = -4.559716841922763
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0