element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_182_cg_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1119', '1.6888046', '0.43713398', '0.4208352']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.25 ]
[0.4208352 0. 0. ]
[0.33333333 0.66666667 0.43713398]]
spacegroup = 182
cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]]
=========================================
Step Time Energy fmax
BFGS: 0 16:26:03 -18.462856 0.174821
BFGS: 1 16:26:03 -18.465563 0.172175
BFGS: 2 16:26:03 -18.482557 0.145487
BFGS: 3 16:26:03 -18.484772 0.142488
BFGS: 4 16:26:03 -18.498082 0.235498
BFGS: 5 16:26:03 -18.511273 0.270749
BFGS: 6 16:26:03 -18.525508 0.253081
BFGS: 7 16:26:03 -18.538930 0.174483
BFGS: 8 16:26:03 -18.545376 0.058471
BFGS: 9 16:26:03 -18.545875 0.052406
BFGS: 10 16:26:03 -18.546357 0.049525
BFGS: 11 16:26:03 -18.546785 0.046568
BFGS: 12 16:26:03 -18.547680 0.046420
BFGS: 13 16:26:03 -18.548276 0.051972
BFGS: 14 16:26:03 -18.548575 0.057448
BFGS: 15 16:26:03 -18.548761 0.059903
BFGS: 16 16:26:03 -18.549094 0.060628
BFGS: 17 16:26:03 -18.549769 0.056620
BFGS: 18 16:26:03 -18.550916 0.042224
BFGS: 19 16:26:03 -18.552080 0.024271
BFGS: 20 16:26:03 -18.552575 0.008410
BFGS: 21 16:26:03 -18.552639 0.001171
BFGS: 22 16:26:03 -18.552641 0.000187
BFGS: 23 16:26:03 -18.552641 0.000011
BFGS: 24 16:26:03 -18.552641 0.000000
BFGS: 25 16:26:03 -18.552641 0.000000
BFGS: 26 16:26:03 -18.552641 0.000000
Minimization converged after 26 steps.
Maximum force component: 3.736509704667268e-09 eV/Angstrom
Maximum stress component: 1.433578751692409e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
[6.66666663e-01 3.33333337e-01 7.50000000e-01]
[4.05239552e-01 3.33333344e-09 0.00000000e+00]
[9.99999997e-01 4.05239559e-01 6.34633856e-32]
[5.94760441e-01 5.94760448e-01 0.00000000e+00]
[5.94760441e-01 3.33333344e-09 5.00000000e-01]
[9.99999997e-01 5.94760448e-01 5.00000000e-01]
[4.05239552e-01 4.05239559e-01 5.00000000e-01]
[3.33333330e-01 6.66666670e-01 4.38302425e-01]
[6.66666663e-01 3.33333337e-01 9.38302425e-01]
[6.66666663e-01 3.33333337e-01 5.61697575e-01]
[3.33333330e-01 6.66666670e-01 6.16975747e-02]]
cellpar = Cell([[4.959209779754698, 5.462461363805772e-18, -3.642450070655829e-37], [-2.479604889877349, 4.2948016519638, -6.576665274081096e-37], [-1.7182559356209594e-36, 6.371475909945311e-37, 8.534274524536011]])
forces = [[-3.82043625e-32 1.32343794e-32 -1.12205925e-30]
[ 3.31104475e-32 -2.20572990e-32 4.90900924e-31]
[ 3.73650970e-09 4.11554274e-27 1.40257407e-31]
[-1.86825485e-09 3.23591233e-09 7.01287034e-32]
[-1.86825485e-09 -3.23591233e-09 7.69957823e-46]
[-3.73650970e-09 -4.11575449e-27 -1.40257407e-31]
[ 1.86825485e-09 -3.23591233e-09 2.80514814e-31]
[ 1.86825485e-09 3.23591233e-09 1.40257407e-31]
[-6.11269799e-32 1.05875035e-31 -9.23246188e-10]
[ 1.85882612e-46 -6.89272513e-47 -9.23246188e-10]
[-1.85882612e-46 6.89272513e-47 9.23246188e-10]
[-1.85882612e-46 6.89272513e-47 9.23246188e-10]]
stress = [ 1.43357875e-10 1.43357875e-10 -2.00862411e-11 -1.21351336e-46
-9.58145166e-48 -8.55239468e-27]
energy per atom = -1.5460534476376757
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0