Thank you a lot for your help :)!
Kind Regards,
Nevensky
From: Paolo Giannozzi
Reply: Quantum ESPRESSO users Forum
Date: 6 October 2020 at 22:35:39
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] gvectors.dat gone in QE 6.0 and beyond, how to
extract it?
G-vectors are written to
This is just a gentle reminder of previous mail.
with best regards
Soumyadeep
On 26-09-2020 11:09, Soumyadeep wrote:
Dear All,
In a orbital projected band structure calculation using spin-orbit
coupling (SOC) I get following projections information (*projwfc_up
file),
171 Fe 3D 7
Dear Michal,
What you just reported is almost correct, with a small difference
that the script is located in scripts/ and not in bin/ subdirectory,
hence:
path-to-xcrysden/scripts/pwo2xsf.sh -r 2 -a pw_output.out > movie.axsf
A further remark: if one uses xcrysden from linux distributions (e.g.
Hello, in case someone else struggles with generation of axsf and xsf files
from QE outputs, I'd like to share a tip. The pwo2xsf script from XCRYSDEN
is much more reliable than the one in PW/tools (in my hands, the latter
just dumps the first frame and then complains about not being able to read
Dear Gabriel,
By "consistent box" sizes do you mean that you have
converged the box sizes for all three species?
I rather meant the exact same box size for all
(and this size be converged, ie. large enough for each).
BTW, the systematic differences you observed might be
due to a vdW (or another)
I think that wavefunctions are saved to file (in the internal format used
by QE) at the end of each scf calculation in a structural optimization run,
because of the way the interpolation algorithm works. If one doesn't use
wave function interpolation there is no need to save the wavefunctions. I
Good point - Paolo
On Thu, Oct 8, 2020 at 5:30 AM Takahiro Chiba <
takahiro_ch...@eis.hokudai.ac.jp> wrote:
> Dear Dr. Giannozzi,
>
> For QE input to be portable, not only wfcdir but also max_seconds
> should be read from environment variables. Time limit differs with
> batch queues.
>
> Best
