element(s):
['Si']
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:
['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0. 0.28578699]
[0.73333873 0.76862656 0.24665043]]
spacegroup = 148
cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]]
=========================================
Step Time Energy fmax
BFGS: 0 16:16:09 -102.130089 0.459077
BFGS: 1 16:16:10 -102.163831 0.360314
BFGS: 2 16:16:10 -102.229217 0.233465
BFGS: 3 16:16:10 -102.235676 0.232170
BFGS: 4 16:16:10 -102.245974 0.768662
BFGS: 5 16:16:10 -102.268443 0.206266
BFGS: 6 16:16:10 -102.276258 0.191870
BFGS: 7 16:16:10 -102.294703 0.174764
BFGS: 8 16:16:10 -102.300664 0.152531
BFGS: 9 16:16:11 -102.304060 0.137324
BFGS: 10 16:16:11 -102.310476 0.110300
BFGS: 11 16:16:11 -102.316910 0.101872
BFGS: 12 16:16:11 -102.325629 0.169154
BFGS: 13 16:16:11 -102.335431 0.213433
BFGS: 14 16:16:11 -102.345328 0.212530
BFGS: 15 16:16:11 -102.352983 0.165828
BFGS: 16 16:16:12 -102.358153 0.100620
BFGS: 17 16:16:12 -102.361485 0.097686
BFGS: 18 16:16:12 -102.364060 0.112996
BFGS: 19 16:16:12 -102.365804 0.131305
BFGS: 20 16:16:12 -102.366968 0.143354
BFGS: 21 16:16:13 -102.368408 0.149936
BFGS: 22 16:16:13 -102.371130 0.148308
BFGS: 23 16:16:13 -102.375079 0.131810
BFGS: 24 16:16:14 -102.378991 0.106785
BFGS: 25 16:16:14 -102.382663 0.075536
BFGS: 26 16:16:14 -102.385551 0.047860
BFGS: 27 16:16:14 -102.386791 0.008891
BFGS: 28 16:16:15 -102.386833 0.003211
BFGS: 29 16:16:15 -102.386843 0.000038
BFGS: 30 16:16:15 -102.386843 0.000007
BFGS: 31 16:16:16 -102.386843 0.000001
BFGS: 32 16:16:16 -102.386843 0.000000
BFGS: 33 16:16:16 -102.386843 0.000000
BFGS: 34 16:16:17 -102.386843 0.000000
Minimization converged after 34 steps.
Maximum force component: 7.602722837859087e-09 eV/Angstrom
Maximum stress component: 8.278756061430623e-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']
basis = [[0. 0. 0.27311214]
[0.66666667 0.33333333 0.60644547]
[0.33333333 0.66666667 0.9397788 ]
[1. 1. 0.72688786]
[0.66666667 0.33333333 0.0602212 ]
[0.33333333 0.66666667 0.39355453]
[0.73380462 0.76962326 0.24974113]
[0.23037674 0.96418135 0.24974113]
[0.03581865 0.26619538 0.24974113]
[0.40047129 0.1029566 0.58307446]
[0.8970434 0.29751469 0.58307446]
[0.70248531 0.59952871 0.58307446]
[0.06713795 0.43628993 0.91640779]
[0.56371007 0.63084802 0.91640779]
[0.36915198 0.93286205 0.91640779]
[0.26619538 0.23037674 0.75025887]
[0.76962326 0.03581865 0.75025887]
[0.96418135 0.73380462 0.75025887]
[0.93286205 0.56371007 0.08359221]
[0.43628993 0.36915198 0.08359221]
[0.63084802 0.06713795 0.08359221]
[0.59952871 0.8970434 0.41692554]
[0.1029566 0.70248531 0.41692554]
[0.29751469 0.40047129 0.41692554]]
cellpar = Cell([[9.588799321296472, -1.0705352751082076e-13, -4.818269762477144e-17], [-4.794399660648141, 8.304143804033787, -2.037256712979984e-16], [-2.8709978018748016e-17, 4.630084385488699e-15, 5.4813049078828735]])
forces = [[ 3.98208051e-26 -6.42205568e-24 -7.60272284e-09]
[ 3.98212254e-26 -6.42205568e-24 -7.60272284e-09]
[ 3.98206475e-26 -6.42205541e-24 -7.60272284e-09]
[-3.98217506e-26 6.42205659e-24 7.60272284e-09]
[-3.98215405e-26 6.42205695e-24 7.60272284e-09]
[-3.98213304e-26 6.42205659e-24 7.60272284e-09]
[-5.46871404e-09 -6.29493308e-10 2.01670324e-09]
[ 3.27951421e-09 -4.42129863e-09 2.01670324e-09]
[ 2.18919982e-09 5.05079194e-09 2.01670324e-09]
[-5.46871404e-09 -6.29493308e-10 2.01670324e-09]
[ 3.27951421e-09 -4.42129863e-09 2.01670324e-09]
[ 2.18919982e-09 5.05079194e-09 2.01670324e-09]
[-5.46871404e-09 -6.29493308e-10 2.01670324e-09]
[ 3.27951421e-09 -4.42129863e-09 2.01670324e-09]
[ 2.18919982e-09 5.05079194e-09 2.01670324e-09]
[ 5.46871404e-09 6.29493308e-10 -2.01670324e-09]
[-3.27951421e-09 4.42129863e-09 -2.01670324e-09]
[-2.18919982e-09 -5.05079194e-09 -2.01670324e-09]
[ 5.46871404e-09 6.29493308e-10 -2.01670324e-09]
[-3.27951421e-09 4.42129863e-09 -2.01670324e-09]
[-2.18919982e-09 -5.05079194e-09 -2.01670324e-09]
[ 5.46871404e-09 6.29493308e-10 -2.01670324e-09]
[-3.27951421e-09 4.42129863e-09 -2.01670324e-09]
[-2.18919982e-09 -5.05079194e-09 -2.01670324e-09]]
stress = [ 2.34210040e-11 2.34210040e-11 -8.27875606e-11 -5.81257957e-26
-1.27886008e-26 -2.78170201e-27]
energy per atom = -4.26611844525549
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0