I'm working on relaxing a structure (Ni3F2(OH)4) which comes out
ferromagnetic when I allow the Ni to have magnetism. However, I'm
interested in comparing with experimental observations at RT, where the
actual material is probably not magnetic. Which crystal structure
should I believe, the lo
Hi there,
I'm trying to compile QE-GPU 6.5a1 on my system but I failed with the first
step: run 'configure' executable. I followed the instructions here:
https://gitlab.com/QEF/q-e-gpu/-/wikis/home
The error Info I have, the full info of running 'configure' can be seen at
the end of the email:
c
I would try to use the recommended pseudo from the SSSP library. For
Gd, the recommended pseudo is from the Wentzcovitch library. I do not
know if f electrons are included, though, one has to check.
It's here:
https://www.materialscloud.org/discover/sssp/plot/efficiency/Gd
Z=18, so with the
On Mon, 2020-02-10 at 16:21 +, Timrov Iurii wrote:
> Dear Giovanni,
>
>
> > I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that
> > is what I have understood) that while in Modules/set_hubbard_l.f90
> > it is set
>
> hubbard_l = 3 for that atomic species, in the pseudo poten
Dear Giovanni,
> I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I
> have understood) that while in Modules/set_hubbard_l.f90 it is set
hubbard_l = 3 for that atomic species, in the pseudo potential file (see e.g.
http://www.quantum-espresso.org/upf_files/Gd.pbe-spd
Dear all,
I’m trying to make a test calculation of a crystal containing the Gd atom. I
use the DFT+U scheme.
However, as the program starts, I’ve immediately facing the following error:
%%
Error in routine offset_at
