element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP18_194_gh_h
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.216', '0.57073568', '0.76263657', '0.55845469']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0. ]
[0.23736343 0.47472686 0.25 ]
[0.44154531 0.88309062 0.25 ]]
spacegroup = 194
cell = [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]]
=========================================
Step Time Energy fmax
BFGS: 0 19:46:26 -117.355632 2.3935
BFGS: 1 19:46:26 -117.843294 1.4521
BFGS: 2 19:46:26 -118.121424 1.0825
BFGS: 3 19:46:26 -118.165926 0.9955
BFGS: 4 19:46:26 -118.234328 0.8473
BFGS: 5 19:46:26 -118.298936 0.7214
BFGS: 6 19:46:26 -118.363008 0.6333
BFGS: 7 19:46:26 -118.424470 0.5583
BFGS: 8 19:46:26 -118.480616 0.4943
BFGS: 9 19:46:26 -118.529025 0.4169
BFGS: 10 19:46:26 -118.567813 0.3228
BFGS: 11 19:46:26 -118.595606 0.2165
BFGS: 12 19:46:26 -118.611377 0.0996
BFGS: 13 19:46:26 -118.614746 0.0216
BFGS: 14 19:46:26 -118.614770 0.0206
BFGS: 15 19:46:26 -118.614803 0.0162
BFGS: 16 19:46:26 -118.614823 0.0140
BFGS: 17 19:46:26 -118.614909 0.0183
BFGS: 18 19:46:26 -118.615059 0.0260
BFGS: 19 19:46:26 -118.615325 0.0294
BFGS: 20 19:46:26 -118.615564 0.0204
BFGS: 21 19:46:26 -118.615660 0.0065
BFGS: 22 19:46:26 -118.615673 0.0008
BFGS: 23 19:46:26 -118.615673 0.0000
BFGS: 24 19:46:26 -118.615673 0.0000
BFGS: 25 19:46:26 -118.615673 0.0000
BFGS: 26 19:46:26 -118.615673 0.0000
BFGS: 27 19:46:26 -118.615673 0.0000
BFGS: 28 19:46:26 -118.615673 0.0000
Minimization converged after 28 steps.
Maximum force component: 2.657760252536374e-09 eV/Angstrom
Maximum stress component: 1.8708632760779285e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 0.00000000e+00 1.20688343e-55]
[9.42929650e-17 5.00000000e-01 4.82753371e-54]
[5.00000000e-01 5.00000000e-01 4.82753371e-54]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[9.42929650e-17 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.44884337e-01 4.89768673e-01 2.50000000e-01]
[5.10231327e-01 7.55115663e-01 2.50000000e-01]
[2.44884337e-01 7.55115663e-01 2.50000000e-01]
[7.55115663e-01 5.10231327e-01 7.50000000e-01]
[4.89768673e-01 2.44884337e-01 7.50000000e-01]
[7.55115663e-01 2.44884337e-01 7.50000000e-01]
[4.42985506e-01 8.85971013e-01 2.50000000e-01]
[1.14028987e-01 5.57014494e-01 2.50000000e-01]
[4.42985506e-01 5.57014494e-01 2.50000000e-01]
[5.57014494e-01 1.14028987e-01 7.50000000e-01]
[8.85971013e-01 4.42985506e-01 7.50000000e-01]
[5.57014494e-01 4.42985506e-01 7.50000000e-01]]
cellpar = Cell([[9.419349783055498, -5.583279256709017e-19, -9.342440765875836e-39], [-4.709674891527749, 8.157396199257501, -6.324190020679138e-38], [5.853869679162766e-37, 2.5174840575353736e-36, 5.406739644949513]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.61836341e-25 -5.90127439e-10 1.11072019e-32]
[ 5.11065354e-10 2.95063720e-10 -5.55360095e-33]
[-5.11065354e-10 2.95063720e-10 -1.11072019e-32]
[ 1.71008674e-25 5.90127439e-10 -1.11072019e-32]
[-5.11065354e-10 -2.95063720e-10 5.55360095e-33]
[ 5.11065354e-10 -2.95063720e-10 1.11072019e-32]
[-2.74441396e-25 -2.65776025e-09 1.55500827e-31]
[ 2.30168790e-09 1.32888013e-09 -5.38699292e-31]
[-2.30168790e-09 1.32888013e-09 2.77680048e-33]
[ 2.74441396e-25 2.65776025e-09 -2.21267655e-47]
[-2.30168790e-09 -1.32888013e-09 1.33462773e-47]
[ 2.30168790e-09 -1.32888013e-09 3.55430461e-31]]
stress = [ 1.09546333e-11 1.09546333e-11 -1.87086328e-11 -1.07160767e-47
1.29081144e-33 5.87661245e-28]
energy per atom = -6.58975961764327
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0