huh? no eigenvalues computed

Message

mff7d · #1 Post by **mff7d** » Wed Jul 16, 2008 1:27 am

Hello All,

Strange, strange problem:

I have a supercell and I'm trying to do the very simple calculation of the energy of that supercell.

When I perform this calculation I get the following error message:
"WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9"

and several others in similar caculations:
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 8
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 8
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 8
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 7
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 8
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 8

After doing some searching I learned that this meant that VASP failed for some reason to compute the eigenvalues and eigenvectors of the system. What's going on? Similar calculations have worked before but this is failing. How can I get this to work?

forsdan · #2 Post by **forsdan** » Wed Jul 16, 2008 10:26 am

This have been discussed in previous threads, for example

http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?3.214
<span class='smallblacktext'>[ Edited Wed Jul 16 2008, 12:27PM ]</span>

mff7d · #3 Post by **mff7d** » Wed Jul 16, 2008 7:00 pm

Thank you! We've also found a bug in the VASP code and a work around, which I will post on the thread you referred me to.