element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cI72_230_g_d
Parameter names:
['a', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.224', '0.71763534']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.125 0.71763534 0.53236466]
[0.375 0. 0.25 ]]
spacegroup = 230
cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]]
=========================================
Step Time Energy fmax
BFGS: 0 22:34:28 -111.749735 0.223091
BFGS: 1 22:34:28 -111.761582 0.219667
BFGS: 2 22:34:29 -111.831057 0.177481
BFGS: 3 22:34:29 -111.832730 0.176238
BFGS: 4 22:34:30 -111.855115 0.164799
BFGS: 5 22:34:30 -111.877071 0.155436
BFGS: 6 22:34:31 -111.899097 0.147230
BFGS: 7 22:34:31 -111.921179 0.139766
BFGS: 8 22:34:32 -111.943199 0.132822
BFGS: 9 22:34:32 -111.965023 0.126261
BFGS: 10 22:34:33 -111.986513 0.119987
BFGS: 11 22:34:33 -112.007544 0.113931
BFGS: 12 22:34:34 -112.028002 0.108039
BFGS: 13 22:34:34 -112.047790 0.102269
BFGS: 14 22:34:35 -112.066823 0.096589
BFGS: 15 22:34:35 -112.085030 0.090971
BFGS: 16 22:34:36 -112.102352 0.085395
BFGS: 17 22:34:36 -112.118741 0.079845
BFGS: 18 22:34:37 -112.134156 0.074307
BFGS: 19 22:34:37 -112.148565 0.068771
BFGS: 20 22:34:38 -112.161938 0.063229
BFGS: 21 22:34:38 -112.174251 0.057675
BFGS: 22 22:34:39 -112.185485 0.052103
BFGS: 23 22:34:39 -112.195621 0.046511
BFGS: 24 22:34:40 -112.204642 0.040895
BFGS: 25 22:34:40 -112.212533 0.035254
BFGS: 26 22:34:41 -112.219281 0.029585
BFGS: 27 22:34:41 -112.224871 0.023889
BFGS: 28 22:34:42 -112.229291 0.018166
BFGS: 29 22:34:42 -112.232528 0.012416
BFGS: 30 22:34:43 -112.234569 0.006645
BFGS: 31 22:34:43 -112.235398 0.001085
BFGS: 32 22:34:44 -112.235418 0.000212
BFGS: 33 22:34:44 -112.235418 0.000149
BFGS: 34 22:34:45 -112.235418 0.000000
Minimization converged after 34 steps.
Maximum force component: 1.1443591742477596e-09 eV/Angstrom
Maximum stress component: 3.278064178648552e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[1.25000000e-01 7.18207027e-01 5.31792973e-01]
[3.75000000e-01 2.81792973e-01 3.17929734e-02]
[8.75000000e-01 2.18207027e-01 9.68207027e-01]
[6.25000000e-01 7.81792973e-01 4.68207027e-01]
[5.31792973e-01 1.25000000e-01 7.18207027e-01]
[3.17929734e-02 3.75000000e-01 2.81792973e-01]
[9.68207027e-01 8.75000000e-01 2.18207027e-01]
[4.68207027e-01 6.25000000e-01 7.81792973e-01]
[7.18207027e-01 5.31792973e-01 1.25000000e-01]
[2.81792973e-01 3.17929734e-02 3.75000000e-01]
[2.18207027e-01 9.68207027e-01 8.75000000e-01]
[7.81792973e-01 4.68207027e-01 6.25000000e-01]
[4.68207027e-01 3.75000000e-01 7.18207027e-01]
[3.17929734e-02 6.25000000e-01 2.18207027e-01]
[9.68207027e-01 1.25000000e-01 2.81792973e-01]
[5.31792973e-01 8.75000000e-01 7.81792973e-01]
[8.75000000e-01 7.81792973e-01 5.31792973e-01]
[1.25000000e-01 2.81792973e-01 9.68207027e-01]
[6.25000000e-01 2.18207027e-01 3.17929734e-02]
[3.75000000e-01 7.18207027e-01 4.68207027e-01]
[2.81792973e-01 9.68207027e-01 1.25000000e-01]
[7.81792973e-01 5.31792973e-01 8.75000000e-01]
[7.18207027e-01 4.68207027e-01 3.75000000e-01]
[2.18207027e-01 3.17929734e-02 6.25000000e-01]
[8.75000000e-01 2.81792973e-01 4.68207027e-01]
[6.25000000e-01 7.18207027e-01 9.68207027e-01]
[1.25000000e-01 7.81792973e-01 3.17929734e-02]
[3.75000000e-01 2.18207027e-01 5.31792973e-01]
[4.68207027e-01 8.75000000e-01 2.81792973e-01]
[9.68207027e-01 6.25000000e-01 7.18207027e-01]
[3.17929734e-02 1.25000000e-01 7.81792973e-01]
[5.31792973e-01 3.75000000e-01 2.18207027e-01]
[2.81792973e-01 4.68207027e-01 8.75000000e-01]
[7.18207027e-01 9.68207027e-01 6.25000000e-01]
[7.81792973e-01 3.17929734e-02 1.25000000e-01]
[2.18207027e-01 5.31792973e-01 3.75000000e-01]
[3.75000000e-01 7.81792973e-01 9.68207027e-01]
[1.25000000e-01 2.18207027e-01 4.68207027e-01]
[6.25000000e-01 2.81792973e-01 5.31792973e-01]
[8.75000000e-01 7.18207027e-01 3.17929734e-02]
[9.68207027e-01 3.75000000e-01 7.81792973e-01]
[4.68207027e-01 1.25000000e-01 2.18207027e-01]
[5.31792973e-01 6.25000000e-01 2.81792973e-01]
[3.17929734e-02 8.75000000e-01 7.18207027e-01]
[7.81792973e-01 9.68207027e-01 3.75000000e-01]
[2.18207027e-01 4.68207027e-01 1.25000000e-01]
[2.81792973e-01 5.31792973e-01 6.25000000e-01]
[7.18207027e-01 3.17929734e-02 8.75000000e-01]
[3.75000000e-01 1.00000000e+00 2.50000000e-01]
[1.25000000e-01 1.00000000e+00 7.50000000e-01]
[6.25000000e-01 5.00000000e-01 2.50000000e-01]
[8.75000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 3.75000000e-01 8.68719112e-17]
[7.50000000e-01 1.25000000e-01 8.68719112e-17]
[2.50000000e-01 6.25000000e-01 5.00000000e-01]
[7.50000000e-01 8.75000000e-01 5.00000000e-01]
[1.00000000e+00 2.50000000e-01 3.75000000e-01]
[1.00000000e+00 7.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[5.00000000e-01 7.50000000e-01 8.75000000e-01]
[7.50000000e-01 6.25000000e-01 1.73743822e-16]
[7.50000000e-01 3.75000000e-01 5.00000000e-01]
[2.50000000e-01 8.75000000e-01 1.73743822e-16]
[2.50000000e-01 1.25000000e-01 5.00000000e-01]
[1.25000000e-01 5.00000000e-01 2.50000000e-01]
[8.75000000e-01 1.00000000e+00 2.50000000e-01]
[3.75000000e-01 5.00000000e-01 7.50000000e-01]
[6.25000000e-01 1.00000000e+00 7.50000000e-01]
[1.00000000e+00 2.50000000e-01 8.75000000e-01]
[5.00000000e-01 2.50000000e-01 1.25000000e-01]
[1.00000000e+00 7.50000000e-01 6.25000000e-01]
[5.00000000e-01 7.50000000e-01 3.75000000e-01]]
cellpar = Cell([[10.017218428781305, 3.2515161606418513e-32, -4.941905586833285e-32], [5.535086277613935e-32, 10.017218428781305, 3.722928348091243e-18], [3.950164341418991e-32, 3.7229283480911205e-18, 10.017218428781305]])
forces = [[ 1.15111684e-31 1.14435917e-09 -1.14435917e-09]
[ 2.46943500e-31 -1.14435917e-09 -1.14435917e-09]
[ 5.14465625e-32 1.14435917e-09 1.14435917e-09]
[-7.81987750e-31 -1.14435917e-09 1.14435917e-09]
[-1.14435917e-09 4.25880615e-28 1.14435917e-09]
[-1.14435917e-09 -4.24964866e-28 -1.14435917e-09]
[ 1.14435917e-09 4.25474187e-28 1.14435917e-09]
[ 1.14435917e-09 -4.25695408e-28 -1.14435917e-09]
[ 1.14435917e-09 -1.14435917e-09 -4.24645898e-28]
[-1.14435917e-09 -1.14435917e-09 -4.25036892e-28]
[ 1.14435917e-09 1.14435917e-09 4.25139785e-28]
[-1.14435917e-09 1.14435917e-09 4.24975156e-28]
[ 1.14435917e-09 4.24398954e-28 1.14435917e-09]
[-1.14435917e-09 4.25386728e-28 1.14435917e-09]
[ 1.14435917e-09 -4.25962930e-28 -1.14435917e-09]
[-1.14435917e-09 -4.25736565e-28 -1.14435917e-09]
[-1.23471750e-30 -1.14435917e-09 -1.14435917e-09]
[-7.40830500e-31 -1.14435917e-09 1.14435917e-09]
[ 3.49836625e-31 1.14435917e-09 -1.14435917e-09]
[-8.64302250e-31 1.14435917e-09 1.14435917e-09]
[-1.14435917e-09 1.14435917e-09 4.24625319e-28]
[-1.14435917e-09 -1.14435917e-09 -4.25551357e-28]
[ 1.14435917e-09 1.14435917e-09 4.24450401e-28]
[ 1.14435917e-09 -1.14435917e-09 -4.24645898e-28]
[ 4.63019062e-31 -1.14435917e-09 1.14435917e-09]
[ 1.64629000e-31 1.14435917e-09 1.14435917e-09]
[-4.11572500e-32 -1.14435917e-09 -1.14435917e-09]
[-4.11572500e-32 1.14435917e-09 -1.14435917e-09]
[ 1.14435917e-09 -4.24975156e-28 -1.14435917e-09]
[ 1.14435917e-09 4.25304414e-28 1.14435917e-09]
[-1.14435917e-09 -4.25551357e-28 -1.14435917e-09]
[-1.14435917e-09 4.25458753e-28 1.14435917e-09]
[-1.14435917e-09 1.14435917e-09 4.25510200e-28]
[ 1.14435917e-09 1.14435917e-09 4.25613093e-28]
[-1.14435917e-09 -1.14435917e-09 -4.25880615e-28]
[ 1.14435917e-09 -1.14435917e-09 -4.25492194e-28]
[-2.46943500e-31 -1.14435917e-09 1.14435917e-09]
[ 6.17358750e-32 1.14435917e-09 1.14435917e-09]
[ 1.23471750e-31 -1.14435917e-09 -1.14435917e-09]
[-7.51119812e-31 1.14435917e-09 -1.14435917e-09]
[ 1.14435917e-09 -4.25551357e-28 -1.14435917e-09]
[ 1.14435917e-09 4.25633672e-28 1.14435917e-09]
[-1.14435917e-09 -4.25715986e-28 -1.14435917e-09]
[-1.14435917e-09 4.25119206e-28 1.14435917e-09]
[-1.14435917e-09 1.14435917e-09 4.24769369e-28]
[ 1.14435917e-09 1.14435917e-09 4.25571936e-28]
[-1.14435917e-09 -1.14435917e-09 -4.24933998e-28]
[ 1.14435917e-09 -1.14435917e-09 -4.25469043e-28]
[ 4.93887000e-31 4.11572500e-32 8.23145000e-32]
[-5.65912187e-32 -3.29258000e-31 3.70415250e-31]
[-4.11572500e-32 2.67522125e-31 3.08679375e-31]
[ 1.23471750e-31 -3.90993875e-31 1.64629000e-31]
[-6.66720548e-64 -2.67522125e-31 2.05786250e-31]
[ 4.52729750e-31 8.23145000e-32 -3.29258000e-31]
[ 8.23145000e-32 1.44050375e-31 -1.02893125e-31]
[ 1.23471750e-31 3.29258000e-31 -4.57874406e-31]
[-2.57232812e-31 -1.64629000e-31 8.23145000e-32]
[-1.81157307e-63 -4.01283187e-31 1.02893125e-31]
[ 2.72666781e-31 3.70415250e-31 1.56912016e-31]
[-5.76201500e-31 3.54981281e-31 9.05459500e-31]
[-3.29258000e-31 -2.05786250e-31 -2.05786250e-31]
[-2.79412714e-63 -5.35044250e-31 4.11572500e-32]
[-1.23471750e-31 4.52729750e-31 4.11572500e-32]
[ 2.37035545e-63 1.64629000e-31 3.70415250e-31]
[-4.11572500e-32 2.88100750e-31 -3.70415250e-31]
[-8.23145000e-32 7.81987750e-31 -1.29902570e-31]
[ 8.23145000e-32 -8.23145000e-32 -3.05924232e-50]
[-1.64629000e-31 -3.29258000e-31 -3.29258000e-31]
[ 5.55622875e-31 -1.64629000e-31 -1.64629000e-31]
[-2.46943500e-31 -3.29258000e-31 2.05786250e-31]
[-2.57232812e-31 4.11572500e-32 -2.36332646e-31]
[-7.71698437e-32 1.44050375e-31 -1.85207625e-31]]
stress = [-3.27806418e-10 -3.27806418e-10 -3.27806418e-10 -6.07586807e-27
2.04726905e-35 2.95128444e-52]
energy per atom = -1.5588252459233265
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0