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
VASP couldn't identify the symmetry of a large supercell correctly?
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link879
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VASP couldn't identify the symmetry of a large supercell correctly?
Last edited by link879 on Sat Mar 20, 2010 9:14 am, edited 1 time in total.
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support_vasp
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Re: VASP couldn't identify the symmetry of a large supercell correctly?
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