element(s):
['Ge']
AFLOW prototype label:
A_hR8_148_cf
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.987862', '0.59467082', '0.28459834', '0.97083447', '0.27554619', '0.46752457']
model name:
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004
==== Building ASE atoms object with: ====
representative atom symbols = ['Ge', 'Ge']
representative atom coordinates = [[0. 0. 0.28459834]
[0.73286606 0.77044384 0.23796841]]
spacegroup = 148
cell = [[9.9879, 0, 0], [-4.99395, 8.6497751304586, 0], [0, 0, 5.9395]]
=========================================
Step Time Energy fmax
BFGS: 0 15:13:23 -82.374998 0.630156
BFGS: 1 15:13:23 -82.433337 0.620937
BFGS: 2 15:13:23 -82.688914 0.559068
BFGS: 3 15:13:23 -82.853833 0.487468
BFGS: 4 15:13:23 -82.948548 0.408114
BFGS: 5 15:13:23 -82.993618 0.320742
BFGS: 6 15:13:23 -83.010548 0.272590
BFGS: 7 15:13:23 -83.031543 0.205940
BFGS: 8 15:13:23 -83.042002 0.172844
BFGS: 9 15:13:23 -83.047163 0.159997
BFGS: 10 15:13:23 -83.050612 0.152334
BFGS: 11 15:13:23 -83.053775 0.141894
BFGS: 12 15:13:23 -83.055762 0.132202
BFGS: 13 15:13:23 -83.057916 0.121231
BFGS: 14 15:13:23 -83.062082 0.103534
BFGS: 15 15:13:23 -83.068506 0.095142
BFGS: 16 15:13:23 -83.075714 0.103441
BFGS: 17 15:13:23 -83.083523 0.104314
BFGS: 18 15:13:23 -83.091538 0.099522
BFGS: 19 15:13:23 -83.099290 0.090103
BFGS: 20 15:13:23 -83.106285 0.076787
BFGS: 21 15:13:23 -83.112050 0.060091
BFGS: 22 15:13:23 -83.116157 0.040316
BFGS: 23 15:13:23 -83.118225 0.048295
BFGS: 24 15:13:23 -83.118501 0.053287
BFGS: 25 15:13:23 -83.118753 0.054191
BFGS: 26 15:13:23 -83.119241 0.050644
BFGS: 27 15:13:23 -83.119803 0.047614
BFGS: 28 15:13:23 -83.120561 0.043996
BFGS: 29 15:13:23 -83.121407 0.036698
BFGS: 30 15:13:24 -83.122169 0.026556
BFGS: 31 15:13:24 -83.122580 0.012672
BFGS: 32 15:13:24 -83.122708 0.004215
BFGS: 33 15:13:24 -83.122733 0.001173
BFGS: 34 15:13:24 -83.122736 0.000475
BFGS: 35 15:13:24 -83.122737 0.000147
BFGS: 36 15:13:24 -83.122737 0.000033
BFGS: 37 15:13:24 -83.122737 0.000006
BFGS: 38 15:13:24 -83.122737 0.000001
BFGS: 39 15:13:24 -83.122737 0.000000
BFGS: 40 15:13:24 -83.122737 0.000000
Minimization converged after 40 steps.
Maximum force component: 6.969713154609015e-09 eV/Angstrom
Maximum stress component: 2.8430426206799573e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge']
basis = [[0. 0. 0.27259351]
[0.66666667 0.33333333 0.60592685]
[0.33333333 0.66666667 0.93926018]
[1. 1. 0.72740649]
[0.66666667 0.33333333 0.06073982]
[0.33333333 0.66666667 0.39407315]
[0.733525 0.76964102 0.25661272]
[0.23035898 0.96388398 0.25661272]
[0.03611602 0.266475 0.25661272]
[0.40019166 0.10297435 0.58994605]
[0.89702565 0.29721731 0.58994605]
[0.70278269 0.59980834 0.58994605]
[0.06685833 0.43630768 0.92327938]
[0.56369232 0.63055065 0.92327938]
[0.36944935 0.93314167 0.92327938]
[0.266475 0.23035898 0.74338728]
[0.76964102 0.03611602 0.74338728]
[0.96388398 0.733525 0.74338728]
[0.93314167 0.56369232 0.07672062]
[0.43630768 0.36944935 0.07672062]
[0.63055065 0.06685833 0.07672062]
[0.59980834 0.89702565 0.41005395]
[0.10297435 0.70278269 0.41005395]
[0.29721731 0.40019166 0.41005395]]
cellpar = Cell([[10.071672581928445, -9.764783537613433e-14, -2.949061605892964e-17], [-5.035836290964139, 8.722324314549294, -8.8795112003365e-17], [-1.7588716344713016e-17, 2.3351982246204617e-15, 5.716239041614268]])
forces = [[ 2.83804847e-27 -3.76791678e-25 -9.22332692e-10]
[ 2.83799330e-27 -3.76791774e-25 -9.22332692e-10]
[ 2.83802089e-27 -3.76791726e-25 -9.22332692e-10]
[-2.83862781e-27 3.76791726e-25 9.22332692e-10]
[-2.83909679e-27 3.76791774e-25 9.22332692e-10]
[-2.83876574e-27 3.76791774e-25 9.22332692e-10]
[ 5.95919467e-09 3.61779836e-09 -8.69673969e-10]
[-6.11270262e-09 3.35191479e-09 -8.69673969e-10]
[ 1.53507948e-10 -6.96971315e-09 -8.69673969e-10]
[ 5.95919467e-09 3.61779836e-09 -8.69673969e-10]
[-6.11270262e-09 3.35191479e-09 -8.69673969e-10]
[ 1.53507948e-10 -6.96971315e-09 -8.69673969e-10]
[ 5.95919467e-09 3.61779836e-09 -8.69673969e-10]
[-6.11270262e-09 3.35191479e-09 -8.69673969e-10]
[ 1.53507948e-10 -6.96971315e-09 -8.69673969e-10]
[-5.95919467e-09 -3.61779836e-09 8.69673969e-10]
[ 6.11270262e-09 -3.35191479e-09 8.69673969e-10]
[-1.53507948e-10 6.96971315e-09 8.69673969e-10]
[-5.95919467e-09 -3.61779836e-09 8.69673969e-10]
[ 6.11270262e-09 -3.35191479e-09 8.69673969e-10]
[-1.53507948e-10 6.96971315e-09 8.69673969e-10]
[-5.95919467e-09 -3.61779836e-09 8.69673969e-10]
[ 6.11270262e-09 -3.35191479e-09 8.69673969e-10]
[-1.53507948e-10 6.96971315e-09 8.69673969e-10]]
stress = [-6.96284529e-11 -6.96284529e-11 -2.84304262e-10 -3.38951843e-26
-2.14727546e-26 1.81433539e-26]
energy per atom = -3.4634473666420504
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0