VASP 5.2.11; After commenting USE_ZHEEVX and recompiling VASP- Error EDDDAV: Call to ZHEGV failed

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magnon963 · #1 Post by **magnon963** » Mon May 23, 2011 3:54 pm

Dear VASP Administrator and users,

I am using VASP 5.2.11. For smaller systems it was working nicely. But for bigger systems (more than 30 atoms) it's giving me error
Error EDDDAV: Call to ZHEGV failed. Returncode = 17 1 16

In the forum it was suggested by Admin. (see http://cms.mpi.univie.ac.at/vasp-forum/ ... php?3.1192) to avoid the usage of the ZHEGV subroutine
by commenting the line #define USE_ZHEEVX in davidson.F, subrot.F, and wavpre_noio.F and recompile VASP.

I commented USE_ZHEEVX in the .f files which was suggested by admin. and recompiled VASP, but again it's giving the same error.

Please somebody suggest me how can I avoid such problem?

Many thanks.

best regards,
PS

#2 Post by **admin** » Mon May 23, 2011 7:50 pm

almost always there errors show up because the geometry of that ionic configuration is unreasonable, not because of using a 'wrong' ZHEGV.

magnon963 · #3 Post by **magnon963** » Tue May 24, 2011 9:31 am

Thanks a lot for your reply.

But it's a simple graphene (& BN) sheet. I checked geometry, interatomic distances are correct.

And I checked same system with same INCAR, POSCAR, POTCAR and KPOINTS files at some other place. There it worked but now at new place with latest version of VASP it's not working.

If this is due to some installation error, then if anyone can guess what mistake I have made. And how to correct it?

best regards,
PS