problem regarding symmetry and structure

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

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Bindiya Babaiya
Posts: 3
Joined: Fri Aug 26, 2016 9:14 am

problem regarding symmetry and structure

Post by Bindiya Babaiya » Fri Jan 06, 2017 7:41 am

Hello,
I have problem regarding symmetry and structure. The system for which I am computing electronic band structure, has structure of Rhombohedral with space group 166. I have defined the parameters according to structure, but the output has no symmetry of space group rather than the symmetry is Primitive triclinic or face-center monocl. and if i got symmetry then the parameters were not according to structure.
here I have attached both the file.
Please Guide me what should i do??
Attachments
As_2.in
file not according to parameter
(2.48 KiB) Downloaded 315 times
As_2.out
(252.3 KiB) Downloaded 285 times

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: problem regarding symmetry and structure

Post by ebousquet » Thu Feb 09, 2017 2:00 pm

Dear Bindiya,
Did you try to reduce the precision at which Abinit detect the symmetry? I just looked quickly and see that the positions an cell parameters you have in your input have some deviations after the 5th/6th digit.
The input flag to do that is tolsym.
Best wishes,
Eric

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