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_Tersoff_1989_SiGe__MO_350526375143_004
==== 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 09:36:01 -102.146340 0.458811
BFGS: 1 09:36:01 -102.180062 0.360119
BFGS: 2 09:36:01 -102.245464 0.233995
BFGS: 3 09:36:01 -102.251926 0.232666
BFGS: 4 09:36:01 -102.273723 0.225950
BFGS: 5 09:36:01 -102.283423 0.217438
BFGS: 6 09:36:01 -102.295991 0.194665
BFGS: 7 09:36:01 -102.308483 0.192295
BFGS: 8 09:36:01 -102.318286 0.167981
BFGS: 9 09:36:01 -102.322959 0.141211
BFGS: 10 09:36:01 -102.326306 0.118260
BFGS: 11 09:36:01 -102.331269 0.104571
BFGS: 12 09:36:01 -102.341521 0.148885
BFGS: 13 09:36:01 -102.353406 0.160147
BFGS: 14 09:36:01 -102.364603 0.137661
BFGS: 15 09:36:01 -102.373653 0.105604
BFGS: 16 09:36:01 -102.377809 0.127944
BFGS: 17 09:36:01 -102.378655 0.132436
BFGS: 18 09:36:01 -102.380425 0.139470
BFGS: 19 09:36:01 -102.382042 0.141620
BFGS: 20 09:36:01 -102.385608 0.138447
BFGS: 21 09:36:01 -102.389402 0.126098
BFGS: 22 09:36:01 -102.393066 0.107873
BFGS: 23 09:36:01 -102.396589 0.084814
BFGS: 24 09:36:01 -102.399720 0.061966
BFGS: 25 09:36:01 -102.401443 0.090439
BFGS: 26 09:36:01 -102.402186 0.039467
BFGS: 27 09:36:01 -102.402814 0.013505
BFGS: 28 09:36:01 -102.402954 0.006310
BFGS: 29 09:36:01 -102.402885 0.025748
BFGS: 30 09:36:01 -102.402973 0.000760
BFGS: 31 09:36:01 -102.402973 0.000088
BFGS: 32 09:36:01 -102.402973 0.000017
BFGS: 33 09:36:01 -102.402973 0.000003
BFGS: 34 09:36:01 -102.402973 0.000000
BFGS: 35 09:36:01 -102.402973 0.000000
BFGS: 36 09:36:01 -102.402973 0.000000
BFGS: 37 09:36:01 -102.402973 0.000000
Minimization converged after 37 steps.
Maximum force component: 8.153002635206797e-09 eV/Angstrom
Maximum stress component: 2.0022493793328054e-10 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. 0.27339687]
[0.66666667 0.33333333 0.6067302 ]
[0.33333333 0.66666667 0.94006354]
[1. 1. 0.72660313]
[0.66666667 0.33333333 0.05993646]
[0.33333333 0.66666667 0.3932698 ]
[0.73378903 0.76955579 0.24989221]
[0.23044421 0.96423324 0.24989221]
[0.03576676 0.26621097 0.24989221]
[0.4004557 0.10288912 0.58322555]
[0.89711088 0.29756658 0.58322555]
[0.70243342 0.5995443 0.58322555]
[0.06712237 0.43622246 0.91655888]
[0.56377754 0.63089991 0.91655888]
[0.36910009 0.93287763 0.91655888]
[0.26621097 0.23044421 0.75010779]
[0.76955579 0.03576676 0.75010779]
[0.96423324 0.73378903 0.75010779]
[0.93287763 0.56377754 0.08344112]
[0.43622246 0.36910009 0.08344112]
[0.63089991 0.06712237 0.08344112]
[0.5995443 0.89711088 0.41677445]
[0.10288912 0.70243342 0.41677445]
[0.29756658 0.4004557 0.41677445]]
cellpar = Cell([[9.587116856125547, -6.786941101313937e-14, -4.7201427622902955e-17], [-4.793558428062718, 8.302686746454757, -2.005302445757346e-16], [-2.813426123707451e-17, 4.631830161212233e-15, 5.485134806653634]])
forces = [[-1.61016324e-26 2.65087886e-24 3.13924008e-09]
[-1.61019475e-26 2.65087904e-24 3.13924008e-09]
[-1.61017375e-26 2.65087868e-24 3.13924008e-09]
[ 1.61014223e-26 -2.65087813e-24 -3.13924008e-09]
[ 1.61019475e-26 -2.65087904e-24 -3.13924008e-09]
[ 1.61017375e-26 -2.65087868e-24 -3.13924008e-09]
[-3.45187154e-09 7.42133757e-09 3.67468786e-09]
[-4.70113109e-09 -6.70007723e-09 3.67468786e-09]
[ 8.15300264e-09 -7.21260337e-10 3.67468786e-09]
[-3.45187154e-09 7.42133757e-09 3.67468786e-09]
[-4.70113109e-09 -6.70007723e-09 3.67468786e-09]
[ 8.15300264e-09 -7.21260337e-10 3.67468786e-09]
[-3.45187154e-09 7.42133757e-09 3.67468786e-09]
[-4.70113109e-09 -6.70007723e-09 3.67468786e-09]
[ 8.15300264e-09 -7.21260337e-10 3.67468786e-09]
[ 3.45187154e-09 -7.42133757e-09 -3.67468786e-09]
[ 4.70113109e-09 6.70007723e-09 -3.67468786e-09]
[-8.15300264e-09 7.21260337e-10 -3.67468786e-09]
[ 3.45187154e-09 -7.42133757e-09 -3.67468786e-09]
[ 4.70113109e-09 6.70007723e-09 -3.67468786e-09]
[-8.15300264e-09 7.21260337e-10 -3.67468786e-09]
[ 3.45187154e-09 -7.42133757e-09 -3.67468786e-09]
[ 4.70113109e-09 6.70007723e-09 -3.67468786e-09]
[-8.15300264e-09 7.21260337e-10 -3.67468786e-09]]
stress = [ 2.00224938e-10 2.00224938e-10 -1.49604614e-10 -2.38458933e-25
-2.23453204e-26 5.30264358e-26]
energy per atom = -4.26679054402184
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0