'imperfection' in lattlib.F

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


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pkroll
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'imperfection' in lattlib.F

#1 Post by pkroll » Sat Dec 26, 2009 3:54 am

lattlib.F , line 452

the reciprocal volume OMEGA is compared to the value of TINY*TINY*TINY

in my compilation (Intel compiler 11.1), TINY adopts the value 0.03.
If I have very large REAL SPACE volumes [eg, a=b=c=35 Ã…], this results in an error:
" VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3
"
because the RECIPROCAL VOLUME OMEGA is smaller than the product TINY*TINY*TINY.

Please reduce the TINY here to allow working with larger real space unit cell volumes !
Last edited by pkroll on Sat Dec 26, 2009 3:54 am, edited 1 time in total.

support_vasp
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Re: 'imperfection' in lattlib.F

#2 Post by support_vasp » Wed Sep 04, 2024 2:11 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


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