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_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 14:23:40 -181.716211 0.268898
BFGS: 1 14:23:40 -181.722787 0.267993
BFGS: 2 14:23:40 -181.739015 0.258374
BFGS: 3 14:23:40 -181.745706 0.249115
BFGS: 4 14:23:40 -181.770755 0.207559
BFGS: 5 14:23:40 -181.792091 0.173252
BFGS: 6 14:23:41 -181.810085 0.154866
BFGS: 7 14:23:41 -181.823995 0.152801
BFGS: 8 14:23:41 -181.833429 0.127163
BFGS: 9 14:23:41 -181.840776 0.160151
BFGS: 10 14:23:41 -181.847822 0.126856
BFGS: 11 14:23:41 -181.850253 0.060217
BFGS: 12 14:23:41 -181.850950 0.035320
BFGS: 13 14:23:41 -181.851191 0.023176
BFGS: 14 14:23:41 -181.851397 0.013808
BFGS: 15 14:23:41 -181.851545 0.015163
BFGS: 16 14:23:41 -181.851640 0.013104
BFGS: 17 14:23:41 -181.851692 0.008701
BFGS: 18 14:23:42 -181.851720 0.005409
BFGS: 19 14:23:42 -181.851733 0.004700
BFGS: 20 14:23:42 -181.851739 0.004633
BFGS: 21 14:23:42 -181.851742 0.004555
BFGS: 22 14:23:42 -181.851744 0.004578
BFGS: 23 14:23:42 -181.851745 0.004682
BFGS: 24 14:23:42 -181.851747 0.004805
BFGS: 25 14:23:42 -181.851750 0.004896
BFGS: 26 14:23:42 -181.851755 0.004826
BFGS: 27 14:23:42 -181.851766 0.006348
BFGS: 28 14:23:42 -181.851784 0.008595
BFGS: 29 14:23:42 -181.851804 0.007947
BFGS: 30 14:23:42 -181.851818 0.004034
BFGS: 31 14:23:42 -181.851822 0.001338
BFGS: 32 14:23:42 -181.851823 0.000651
BFGS: 33 14:23:42 -181.851823 0.000366
BFGS: 34 14:23:43 -181.851823 0.000135
BFGS: 35 14:23:43 -181.851823 0.000033
BFGS: 36 14:23:43 -181.851823 0.000007
BFGS: 37 14:23:43 -181.851823 0.000001
BFGS: 38 14:23:43 -181.851823 0.000000
BFGS: 39 14:23:43 -181.851823 0.000000
BFGS: 40 14:23:43 -181.851823 0.000000
Minimization converged after 40 steps.
Maximum force component: 1.7244432831726051e-09 eV/Angstrom
Maximum stress component: 2.0440201871658404e-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']
basis = [[3.33333330e-01 6.66666670e-01 6.12737078e-01]
[6.66666663e-01 3.33333337e-01 6.12737078e-01]
[6.66666663e-01 3.33333337e-01 3.87262922e-01]
[3.33333330e-01 6.66666670e-01 3.87262922e-01]
[7.59443803e-01 3.33333361e-09 9.80668933e-37]
[9.99999997e-01 7.59443810e-01 1.31364884e-36]
[2.40556190e-01 2.40556197e-01 2.54332673e-36]
[2.40556190e-01 3.33333361e-09 1.69030178e-36]
[9.99999997e-01 2.40556197e-01 0.00000000e+00]
[7.59443803e-01 7.59443810e-01 0.00000000e+00]
[8.67382303e-01 7.34764617e-01 5.00000000e-01]
[2.65235383e-01 1.32617697e-01 5.00000000e-01]
[8.67382303e-01 1.32617697e-01 5.00000000e-01]
[1.32617690e-01 2.65235390e-01 5.00000000e-01]
[7.34764610e-01 8.67382310e-01 5.00000000e-01]
[1.32617690e-01 8.67382310e-01 5.00000000e-01]
[3.80662940e-01 3.33333361e-09 8.14330218e-01]
[9.99999997e-01 3.80662947e-01 8.14330218e-01]
[6.19337053e-01 6.19337060e-01 8.14330218e-01]
[6.19337053e-01 3.33333361e-09 8.14330218e-01]
[9.99999997e-01 6.19337060e-01 8.14330218e-01]
[3.80662940e-01 3.80662947e-01 8.14330218e-01]
[9.99999997e-01 3.80662947e-01 1.85669782e-01]
[3.80662940e-01 3.33333361e-09 1.85669782e-01]
[6.19337053e-01 6.19337060e-01 1.85669782e-01]
[9.99999997e-01 6.19337060e-01 1.85669782e-01]
[6.19337053e-01 3.33333361e-09 1.85669782e-01]
[3.80662940e-01 3.80662947e-01 1.85669782e-01]
[7.91001173e-01 5.82002356e-01 6.87917292e-01]
[4.17997644e-01 2.08998827e-01 6.87917292e-01]
[7.91001173e-01 2.08998827e-01 6.87917292e-01]
[2.08998820e-01 4.17997650e-01 6.87917292e-01]
[5.82002350e-01 7.91001180e-01 6.87917292e-01]
[2.08998820e-01 7.91001180e-01 6.87917292e-01]
[5.82002350e-01 7.91001180e-01 3.12082708e-01]
[2.08998820e-01 4.17997650e-01 3.12082708e-01]
[2.08998820e-01 7.91001180e-01 3.12082708e-01]
[4.17997644e-01 2.08998827e-01 3.12082708e-01]
[7.91001173e-01 5.82002356e-01 3.12082708e-01]
[7.91001173e-01 2.08998827e-01 3.12082708e-01]]
cellpar = Cell([[10.135430834614237, 2.2429144929779905e-18, -9.196101567898188e-37], [-5.067715417307118, 8.777540581076044, -4.170823236027907e-37], [1.1692562590252556e-36, -5.516160213306645e-37, 10.300397948227976]])
forces = [[-4.16429435e-32 -7.21276938e-32 5.97509604e-10]
[ 4.16429435e-31 -1.44255388e-31 5.97509604e-10]
[ 5.83001208e-31 -4.32766163e-31 -5.97509604e-10]
[-4.16429435e-32 7.21276938e-32 -5.97509604e-10]
[-4.21356565e-10 -9.35323760e-29 1.69282943e-31]
[ 2.10678283e-10 -3.64905490e-10 -8.46414713e-32]
[ 2.10678283e-10 3.64905490e-10 -5.55698284e-47]
[ 4.21356565e-10 9.32438653e-29 -3.82306173e-47]
[-2.10678283e-10 3.64905490e-10 -1.73392112e-47]
[-2.10678283e-10 -3.64905490e-10 5.55698284e-47]
[-4.68972718e-25 1.72444328e-09 -1.72274064e-46]
[-1.49341169e-09 -8.62221642e-10 2.21637593e-46]
[ 1.49341169e-09 -8.62221642e-10 -4.93635283e-47]
[ 2.62177565e-25 -1.72444328e-09 1.72274064e-46]
[ 1.49341169e-09 8.62221642e-10 -2.21637593e-46]
[-1.49341169e-09 8.62221642e-10 4.93635283e-47]
[-9.15969973e-10 -2.02987573e-28 -6.50891430e-10]
[ 4.57984986e-10 -7.93253266e-10 -6.50891430e-10]
[ 4.57984986e-10 7.93253266e-10 -6.50891430e-10]
[ 9.15969973e-10 2.02699062e-28 -6.50891430e-10]
[-4.57984986e-10 7.93253266e-10 -6.50891430e-10]
[-4.57984986e-10 -7.93253266e-10 -6.50891430e-10]
[ 4.57984986e-10 -7.93253266e-10 6.50891430e-10]
[-9.15969973e-10 -2.02410552e-28 6.50891430e-10]
[ 4.57984986e-10 7.93253266e-10 6.50891430e-10]
[-4.57984986e-10 7.93253266e-10 6.50891430e-10]
[ 9.15969973e-10 2.03276084e-28 6.50891430e-10]
[-4.57984986e-10 -7.93253266e-10 6.50891430e-10]
[ 1.15371520e-26 2.07396554e-10 1.59830436e-09]
[-1.79610684e-10 -1.03698277e-10 1.59830436e-09]
[ 1.79610684e-10 -1.03698277e-10 1.59830436e-09]
[ 4.01616363e-26 -2.07396554e-10 1.59830436e-09]
[ 1.79610684e-10 1.03698277e-10 1.59830436e-09]
[-1.79610684e-10 1.03698277e-10 1.59830436e-09]
[ 1.79610684e-10 1.03698277e-10 -1.59830436e-09]
[ 4.01616363e-26 -2.07396554e-10 -1.59830436e-09]
[-1.79610684e-10 1.03698277e-10 -1.59830436e-09]
[-1.79610684e-10 -1.03698277e-10 -1.59830436e-09]
[-4.01616363e-26 2.07396554e-10 -1.59830436e-09]
[ 1.79610684e-10 -1.03698277e-10 -1.59830436e-09]]
stress = [ 2.04402019e-11 2.04402019e-11 1.51257347e-11 2.72661366e-34
4.72263339e-34 -6.51815824e-27]
energy per atom = -4.54629557274144
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0