> Any plan for future implementation?
Regarding meta-GGA in the HP code, no plans for the near future. If you are
interested in this, your contribution would be welcome.
Cheers,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of
Thanks for replying so quickly
On Thu, Jul 9, 2020, 12:10 PM Giovanni Cantele
wrote:
> It is possible to simulate a doped system. However, the only way to do it
> is using a supercell approach.
>
> Indeed, doping is usually meant as a “random” distribution of
> non-interacting (or almost non-int
Dear QE users and developers,
I am performing calculations of geometry optimization using lfcpopt (QE develop
version), but the calculation always exited after the first step of the
optimization. Prior to the second optimization step, It simply stopped after
the following message:
Writing
Dear QE users and developers,
I am performing calculations of geometry optimization using lfcpopt (QE develop
version), but the calculation always exited after the first step of the
optimization. Prior to the second optimization step, It simply stopped after
the following message:
Writing
Dear all,
I’m writing to ask whether anybody is (successfully) trying to run qe-gpu on
the new CINECA infrastructure MARCONI100.
While at the beginning thinks seemed to work fine, in the last days there are
lots of instabilities that I think are partly
related to the system instability.
Howev
Dear Dr. Jibiao Li,
Yes, this is the bug of the FCP(fictitious charge particle) calculation. Both
lfcpopt and lfcpdyn do not work correctly. Now we are working on fixing it.
Please wait for a couple of weeks.
Best regards,
Minoru
---
Hi, Minoru
What I saw in your email is the garbled codes. Could you please reply again to
my email box: jibia...@foxmail.com
Let me repeat the previous email
I am performing calculations of geometry optimization using lfcpopt (QE develop
version), but the calculation always exited after th
Dear Dr. Andrea,
Thanks a lot for your help, it was very useful! I've paid attention and ran
the pw.x calculation imposing non-symmetries.
It is good to hear that the Epsilon.x code was updated. Is there a
possibility of getting the newer version of it, before the inclusion in the
official distri