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_KDS_KhorDasSarma_1988_Si__MO_722489435928_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 15:17:35 -185.810321 0.4216
BFGS: 1 15:17:35 -185.850394 0.3156
BFGS: 2 15:17:35 -185.915723 0.2432
BFGS: 3 15:17:35 -185.925663 0.2259
BFGS: 4 15:17:35 -185.945226 0.2011
BFGS: 5 15:17:35 -185.957021 0.1910
BFGS: 6 15:17:36 -185.967509 0.1814
BFGS: 7 15:17:36 -185.973513 0.1721
BFGS: 8 15:17:36 -185.979955 0.1568
BFGS: 9 15:17:36 -185.988351 0.1507
BFGS: 10 15:17:36 -186.000557 0.2036
BFGS: 11 15:17:36 -186.013530 0.1866
BFGS: 12 15:17:36 -186.023290 0.1010
BFGS: 13 15:17:36 -186.026537 0.0882
BFGS: 14 15:17:36 -186.027721 0.0617
BFGS: 15 15:17:36 -186.028518 0.0387
BFGS: 16 15:17:36 -186.029254 0.0342
BFGS: 17 15:17:36 -186.029596 0.0171
BFGS: 18 15:17:36 -186.029697 0.0124
BFGS: 19 15:17:36 -186.029720 0.0089
BFGS: 20 15:17:36 -186.029728 0.0092
BFGS: 21 15:17:36 -186.029733 0.0092
BFGS: 22 15:17:36 -186.029738 0.0090
BFGS: 23 15:17:36 -186.029747 0.0085
BFGS: 24 15:17:36 -186.029759 0.0077
BFGS: 25 15:17:36 -186.029777 0.0067
BFGS: 26 15:17:36 -186.029800 0.0095
BFGS: 27 15:17:36 -186.029830 0.0123
BFGS: 28 15:17:36 -186.029858 0.0100
BFGS: 29 15:17:36 -186.029875 0.0040
BFGS: 30 15:17:36 -186.029880 0.0015
BFGS: 31 15:17:36 -186.029881 0.0007
BFGS: 32 15:17:36 -186.029881 0.0003
BFGS: 33 15:17:37 -186.029881 0.0001
BFGS: 34 15:17:37 -186.029881 0.0000
BFGS: 35 15:17:37 -186.029881 0.0000
BFGS: 36 15:17:37 -186.029881 0.0000
BFGS: 37 15:17:37 -186.029881 0.0000
BFGS: 38 15:17:37 -186.029881 0.0000
Minimization converged after 38 steps.
Maximum force component: 3.0342266108505937e-09 eV/Angstrom
Maximum stress component: 1.6451224888453223e-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 6.12510208e-01]
[6.66666663e-01 3.33333337e-01 6.12510208e-01]
[6.66666663e-01 3.33333337e-01 3.87489792e-01]
[3.33333330e-01 6.66666670e-01 3.87489792e-01]
[7.55461468e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 7.55461475e-01 5.31955449e-36]
[2.44538525e-01 2.44538532e-01 0.00000000e+00]
[2.44538525e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 2.44538532e-01 0.00000000e+00]
[7.55461468e-01 7.55461475e-01 6.32262295e-37]
[8.67665013e-01 7.35330035e-01 5.00000000e-01]
[2.64669965e-01 1.32334987e-01 5.00000000e-01]
[8.67665013e-01 1.32334987e-01 5.00000000e-01]
[1.32334981e-01 2.64669972e-01 5.00000000e-01]
[7.35330028e-01 8.67665019e-01 5.00000000e-01]
[1.32334981e-01 8.67665019e-01 5.00000000e-01]
[3.79395949e-01 3.33333361e-09 8.10718604e-01]
[9.99999997e-01 3.79395956e-01 8.10718604e-01]
[6.20604044e-01 6.20604051e-01 8.10718604e-01]
[6.20604044e-01 3.33333361e-09 8.10718604e-01]
[9.99999997e-01 6.20604051e-01 8.10718604e-01]
[3.79395949e-01 3.79395956e-01 8.10718604e-01]
[9.99999997e-01 3.79395956e-01 1.89281396e-01]
[3.79395949e-01 3.33333361e-09 1.89281396e-01]
[6.20604044e-01 6.20604051e-01 1.89281396e-01]
[9.99999997e-01 6.20604051e-01 1.89281396e-01]
[6.20604044e-01 3.33333361e-09 1.89281396e-01]
[3.79395949e-01 3.79395956e-01 1.89281396e-01]
[7.90751416e-01 5.81502841e-01 6.86187848e-01]
[4.18497159e-01 2.09248584e-01 6.86187848e-01]
[7.90751416e-01 2.09248584e-01 6.86187848e-01]
[2.09248578e-01 4.18497165e-01 6.86187848e-01]
[5.81502835e-01 7.90751422e-01 6.86187848e-01]
[2.09248578e-01 7.90751422e-01 6.86187848e-01]
[5.81502835e-01 7.90751422e-01 3.13812152e-01]
[2.09248578e-01 4.18497165e-01 3.13812152e-01]
[2.09248578e-01 7.90751422e-01 3.13812152e-01]
[4.18497159e-01 2.09248584e-01 3.13812152e-01]
[7.90751416e-01 5.81502841e-01 3.13812152e-01]
[7.90751416e-01 2.09248584e-01 3.13812152e-01]]
cellpar = Cell([[10.136352996589302, 4.824158177862035e-18, 2.300205967331676e-38], [-5.068176498294651, 8.778339196772865, -1.8453330825224346e-38], [-7.509160969115446e-37, 1.0828919719940962e-36, 10.319983257857034]])
forces = [[-2.20780359e-46 3.18386140e-46 3.03422661e-09]
[-2.20780359e-46 3.18386140e-46 3.03422661e-09]
[ 2.20780359e-46 -3.18386140e-46 -3.03422661e-09]
[ 2.20780359e-46 -3.18386140e-46 -3.03422661e-09]
[-4.58983309e-10 -2.18009477e-28 -1.04155424e-48]
[ 2.29491655e-10 -3.97491206e-10 8.35583651e-49]
[ 2.29491655e-10 3.97491206e-10 3.39209639e-31]
[ 4.58983309e-10 2.18009477e-28 1.04155424e-48]
[-2.29491655e-10 3.97491206e-10 -8.35583651e-49]
[-2.29491655e-10 -3.97491206e-10 -3.39209639e-31]
[ 5.63163691e-27 7.21965074e-10 -5.71784524e-49]
[-6.25240095e-10 -3.60982537e-10 -1.13294250e-48]
[ 6.25240095e-10 -3.60982537e-10 1.70472702e-48]
[-5.63163691e-27 -7.21965074e-10 8.48024097e-32]
[ 6.25240095e-10 3.60982537e-10 -8.48024097e-32]
[-6.25240095e-10 3.60982537e-10 -1.70472702e-48]
[ 2.39876773e-10 1.15462110e-28 7.01308561e-10]
[-1.19938386e-10 2.07739379e-10 7.01308561e-10]
[-1.19938386e-10 -2.07739379e-10 7.01308561e-10]
[-2.39876773e-10 -1.12143934e-28 7.01308561e-10]
[ 1.19938386e-10 -2.07739379e-10 7.01308561e-10]
[ 1.19938386e-10 2.07739379e-10 7.01308561e-10]
[-1.19938386e-10 2.07739379e-10 -7.01308561e-10]
[ 2.39876773e-10 1.15750647e-28 -7.01308561e-10]
[-1.19938386e-10 -2.07739379e-10 -7.01308561e-10]
[ 1.19938386e-10 -2.07739379e-10 -7.01308561e-10]
[-2.39876773e-10 -1.15462110e-28 -7.01308561e-10]
[ 1.19938386e-10 2.07739379e-10 -7.01308561e-10]
[ 5.36773539e-28 1.26101970e-09 -6.78896389e-10]
[-1.09207509e-09 -6.30509849e-10 -6.78896389e-10]
[ 1.09207509e-09 -6.30509849e-10 -6.78896389e-10]
[ 1.02860803e-25 -1.26101970e-09 -6.78896389e-10]
[ 1.09207509e-09 6.30509849e-10 -6.78896389e-10]
[-1.09207509e-09 6.30509849e-10 -6.78896389e-10]
[ 1.09207509e-09 6.30509849e-10 6.78896389e-10]
[-5.36773539e-28 -1.26101970e-09 6.78896389e-10]
[-1.09207509e-09 6.30509849e-10 6.78896389e-10]
[-1.09207509e-09 -6.30509849e-10 6.78896389e-10]
[ 5.36773539e-28 1.26101970e-09 6.78896389e-10]
[ 1.09207509e-09 -6.30509849e-10 6.78896389e-10]]
stress = [-7.62267287e-12 -7.62267287e-12 1.64512249e-11 5.06281814e-48
8.80235913e-49 1.97782932e-27]
energy per atom = -4.650747033936961
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0