Re: [Spglib-users] Large mesh problem

[Tianshi W. <ts...@ud...>]

Dear users,

 

Please evaluate whether the following measure works:

1.	I calculate on a mesh 100x100x100 instead of 500x500x500.
2.	Filter data to get both reducible and irreducible kpoints with
coordinates between (-0.15, 0.15) instead of (-0.03, 0.03).
3.	Divide all the kpoints by 5. The Brillouin area goes to (-0.03,
0.03), and density is the same as 500x500x500.

Thank you very much for your help!

 

Tianshi 

 

From: Tianshi Wang [mailto:ts...@ud...] 
Sent: Friday, May 12, 2017 5:00 PM
To: 'spg...@li...'
<spg...@li...>
Subject: Large mesh problem

 

Dear spglib users,

 

I am dealing with a very large mesh (500x500x500), but I only care a very
small region near gamma, e.g. (-0.03, 0.03) for three coordinates. 

 

I am trying to find the reducible points for the small region and the
mapping relation between irreducible and reducible points. I tried to use
Spglib for the full Brillouin zone, but the code crashed for overwhelming
data. Is there a way I can do it? Thank you very much!

 

Tianshi Wang

Graduate student in materials science, University of Delaware, US