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
LDA - 0.5
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Re: LDA - 0.5
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