Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
aijitha_john
Newbie
Newbie
Posts: 11
Joined: Wed Feb 28, 2024 6:52 am

Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#1 Post by aijitha_john » Tue Sep 17, 2024 6:20 am

ear VASP Team,

I am performing temperature-dependent band gap calculations using VASP 6.4.2 and encountered the following error during the SCF cycle:

"Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384"

This error occurs when going from a 1x1x1 to a 2x2x2 supercell to check the convergence of bandgap. The issue is resolved when I set ISYM=0, but disabling symmetry significantly increases the calculation time, which I would prefer to avoid.

Could you please advise on how to resolve this issue without setting ISYM=0? I have attached the input files for reference.

Thank you for your assistance.

You do not have the required permissions to view the files attached to this post.

marie-therese.huebsch
Full Member
Full Member
Posts: 205
Joined: Tue Jan 19, 2021 12:01 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#2 Post by marie-therese.huebsch » Wed Sep 18, 2024 6:14 am

Hi,

thank you for your concise description. Not using symmetry can indeed significantly increase the computational time.

Could you please share your output files and submission scripts of both, the run with ISYM=0 and symmetry?

Thanks,
Marie-Therese


aijitha_john
Newbie
Newbie
Posts: 11
Joined: Wed Feb 28, 2024 6:52 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#3 Post by aijitha_john » Thu Sep 19, 2024 11:32 am

Dear Marie-Therese,

Please see the attached OUTCAR and submission scripts with and without symmetries.

Regards
Ajitha

You do not have the required permissions to view the files attached to this post.

michael_wolloch
Global Moderator
Global Moderator
Posts: 103
Joined: Tue Oct 17, 2023 10:17 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#4 Post by michael_wolloch » Wed Sep 25, 2024 9:46 am

Dear aijitha_john,

I apologize for the long waiting time for this reply.

I have a couple of suggestions to try without turning symmetry off:

  • Try to switch to a different algorithm for electronic convergence, e.g. ALGO = Fast.

  • If your electronic system does still not converge, try to increase your smearing width. SIGMA = 0.05 is quite small.

  • In general it is a good idea to follow the advice given in the Troubleshooting electronic convergence article on our wiki.

Other inefficiencies in your calculation could significantly speed up the calculation, even with ISYM = 0:

  • If you are using only the Γ point, use the Γ-only version of VASP.

  • Please heed the suggestions and warnings printed by VASP in the stdout and the OUTCAR file. In this case, please set NCORE appropriately.

Please note that you have selected the PBE functional by setting GGA = PE in your INCAR file. Not the PBEsol functional as you state in your comment. That would be selected by setting GGA = PS

Let me know if any of these strategies help you to finish your calculation.
Cheers, Michael


alex
Hero Member
Hero Member
Posts: 579
Joined: Tue Nov 16, 2004 2:21 pm
License Nr.: 5-67
Location: Germany

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#5 Post by alex » Thu Sep 26, 2024 6:35 am

Hello aijitha_john,

I typically observe your kind of behaviour if the granularity of the parallelisation does not match the INCAR settings. I'm using the old fashioned NPAR, which I set to twice the number of nodes or even four times as high (not cores. On an AMD machine with 2 CPUs and 128 cores in total). No other parallisation settings in INCAR for me.
However, I only get this error for Davidson, e.g. ALGO = N.

So if you have an electronically well bahaving system you may consider to changing to ALGO=V for two reasons: getting faster and getting rid of the error message. If not, try the suggested NPAR settings. :-)

Good luck

alex


aijitha_john
Newbie
Newbie
Posts: 11
Joined: Wed Feb 28, 2024 6:52 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#6 Post by aijitha_john » Tue Oct 01, 2024 10:33 am

Dear Alex,

Thank you for your suggestion.
But I am running frequency calculations with IBRION = 6 flag and in this case I cannot set NPAR!


marvin_poul
Newbie
Newbie
Posts: 4
Joined: Tue Sep 07, 2021 8:14 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#7 Post by marvin_poul » Thu Oct 03, 2024 8:24 am

In my library of fixes I switch to `ALGO=All` when this error occurs (I think I got this from custodian), so switching away from Normal as alex suggests seems worth a shot.


aijitha_john
Newbie
Newbie
Posts: 11
Joined: Wed Feb 28, 2024 6:52 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#8 Post by aijitha_john » Sun Oct 06, 2024 6:39 am

Dear michael_wolloch,
By Setting ISYM=0, and using Gamma only version of VASP, I could set NCORE and the frequency calculation completed within the walltime.


michael_wolloch
Global Moderator
Global Moderator
Posts: 103
Joined: Tue Oct 17, 2023 10:17 am

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384

#9 Post by michael_wolloch » Mon Oct 07, 2024 6:57 am

Dear aijitha_john,

great that you were able to finish your calculation.

I still suggest you heed the other advice in this thread and try a different ALGO if you get this error.

Please let me know if you are working further on this issue, or if I can lock the topic.
Cheers, Michael


Post Reply