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Bug with PAW_GW Pseudopotentials

Posted: Mon Jan 06, 2014 4:15 pm
by sponza
Hallo to everybody,
I signal here a problem I encoutered using new PAW_GW pseudopotentials, and I ask the community to help me in fixing it.

I'm trying to run HSE03 calculations on bulk wurtzite ZnO.

For Zn I used the "PAW Zn_sv_GW 01Dec2010" pseudopotential, with ZVAL=20. I played around with ALGO and TIME tags and I tried starting from scratch or from preconverged PBE calculations. In all cases some processors got stuck causing the others to wait. As a consequence the simulations had to be killed. The standard output then displayed an error like "EDWAV: internal error, the gradient is not orthogonal" for each stucked node.

Instead, if I use different pseudopotentials (e.g., "PAW Zn_pv_GW 09Oct2010" or "PAW Zn_GW 09Oct2010" with 18 and 12 electrons rispectively) I had no problem at all. Playing around with the tags became then just a matter of convergence speed.

If you have any hint of what's going on, please answer.
Thanks!

Re: Bug with PAW_GW Pseudopotentials

Posted: Tue Sep 10, 2024 2:38 pm
by support_vasp

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