VASP couldn't identify the symmetry of a large supercell correctly?

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Locked
Message
Author
link879
Newbie
Newbie
Posts: 2
Joined: Sat Mar 20, 2010 9:08 am

VASP couldn't identify the symmetry of a large supercell correctly?

#1 Post by link879 » Sat Mar 20, 2010 9:14 am

If you want vasp to find a bcc unit cell you have to set your lattice vectors as for a bcc cell and NOT for simple cubic!!!
eg:
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5

The only other possiblility is that the cubic structure is unstable and you converge towards a bcc structure.

greetings
Last edited by link879 on Sat Mar 20, 2010 9:14 am, edited 1 time in total.

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: VASP couldn't identify the symmetry of a large supercell correctly?

#2 Post by support_vasp » Tue Sep 10, 2024 1:49 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


Locked