Hello,
I was trying to run a very simple calculation of one metal atom in a box for all alkali metals.
I was using the PBE fuctional in Vasp 5.3.
My calculations converge well for all atoms but the Cs-atom. Everytime I run this calculation, I receive the same error: Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8
(I was trying to change ENCUT, ISPIN, etc....) Apparently this means there is an error in the Davidson, which is strange. (I also changed the electronic algorithm at one point without success...)
However, when I used the Cs LDA pseudopotential, the calculation converged and yielded reasonable values.
Is it possible that there is a bug in the pseudopotential?
Thanks a lot!!!
Problem with the Cs-PBE pseudopotential
Moderators: Global Moderator, Moderator
-
iciquser
- Newbie
- Posts: 12
- Joined: Tue Oct 20, 2009 8:04 am
- License Nr.: 458
- Location: Tarragona (SPAIN)
- Contact:
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Problem with the Cs-PBE pseudopotential
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP