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LDA - 0.5

Posted: Thu Aug 23, 2012 12:10 pm
by magal
Hi

I'm trying to calculate ZnO with LDA - 0.5 method. As was shown in the article AIP Advances 1, 032119 (2011), first I should create a new POTCAR files for oxide with different self energy potential by changing the parameter named CUT. I did it.
Then I relaxed the bulk structure of ZnO for different values of CUT. For a few jobs the calculations stops with an error:
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 5804


or
LAPACK: Routine ZPOTRF failed! 1

Do somebody know what is wrong? What I can do?

Thank you in advance
Marta

Re: LDA - 0.5

Posted: Tue Sep 10, 2024 2:22 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.

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