On Tue, Jun 8, 2021 at 9:32 PM John Stoppelman
wrote:
> Thank you for the advice, I was using an older version of the code
> (6.2.1). I don't receive the same error when running with Quantum ESPRESSO
> 6.7, so whatever was wrong must have been fixed.
>
not necessarily so, unfortunately. That err
Thank you for the advice, I was using an older version of the code (6.2.1). I
don't receive the same error when running with Quantum ESPRESSO 6.7, so
whatever was wrong must have been fixed.
From,
John Stoppelman
> On 06/08/2021 9:32 AM Paolo Giannozzi wrote:
>
>
> If the st
If the structure is correct and pseudopotentials reasonably good, there
isn't much that can be done. You may want to use "ParO" or "PPCG"
diagonalization instead of "cg" that is very slow.
Paolo
On Mon, Jun 7, 2021 at 6:44 PM John Stoppelman
wrote:
> Hello,
> I am running a vc-relax calculation
Hello,
I am running a vc-relax calculation for a crystal structure, and I'm trying to
compare the results between PBE and PBEsol. The SCF converges with PBE using
the default Davidson diagonalization. When I switch to PBEsol pseudopotentials
from the PSlibary, I receive the error:
Error in rou
