2 errors when doing HSE calculation

Message

alirezaa66 · #1 Post by **alirezaa66** » Tue Apr 02, 2013 2:30 am

I am doing Hartree Fock part of the HSE calculation and I got this error at first:
'LAPACK: Routine ZPOTRF failed!',INFO,NK,ISP

which is coming from Choleski2.F
After doing all the suggestion made in this forum about this error I am still getting either the same error or this:

'EDWAV: internal error, the gradient is not orthogonal',NK,NP,DORT

which is coming from rot.F

I understand that orthogonality of anything might be related to my input; however, the problem is I run the same calculation on another cluster and it successfully finishes but when I try it again on Stampde (one of TACC clusters) I get the same error! So I guess my inputs are fine. I have tried installing LAPACK and using it instead of Stampede LAPACK too and it didn't work. Any suggestion will be appreciated, please help!!

#2 Post by **admin** » Mon Apr 08, 2013 6:16 pm

which vasp-release do you use?
maybe you have started from an incompatible WAVECAR?

alirezaa66 · #3 Post by **alirezaa66** » Tue Apr 16, 2013 8:22 pm

Thanks admin for your reply; I tried 5.3.3 and 5.2.12 but the issue has been resolved with help of TACC. They tested my calculation with a vasp 5.3.3 compiled with intel_12 compiler and it worked! so it might be useful information for people who want to do HSE, intel_13 compiler might cause some numerical instability in the steps that Hartree-Fock calculations are done. So this was NOT VASP issue.