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'imperfection' in lattlib.F

Posted: Sat Dec 26, 2009 3:54 am
by pkroll
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 !

Re: 'imperfection' in lattlib.F

Posted: Wed Sep 04, 2024 2:11 pm
by support_vasp

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