Error EDDDAV: Call to ZHEGV failed. Returncode = 234 2 240

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sohamr
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Error EDDDAV: Call to ZHEGV failed. Returncode = 234 2 240

#1 Post by sohamr » Tue Jul 06, 2021 12:09 pm

Dear all,

I was running an optimization calculation, when I ran into the error mentioned in the subject line. I have run the exact same calculation earlier as well, but without the Sm atom and the ISPIN=2 line in the INCAR file, and it ran fine. I have attached the pastebin link with the INCAR, POSCAR files and the OUTCAR files herewith.

https://pastebin.com/SfCUZp3V

Yours sincerely,
Soham

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Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 234 2 240

#2 Post by henrique_miranda » Tue Jul 06, 2021 4:33 pm

Dear Soham,

Did you start the calculations from an empty folder?
In particular, check that your calculation is not starting from a pre-existing WAVECAR file for a different POSCAR file.

Are you using the latest POTCARs distributed on the VASP website?
It looks like you might be using a very old Sm POTCAR.

Cheers,
Henrique Miranda

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