Hi,
you might have a go with perturbo code, just google perturbo code or
go at https://perturbo-code.github.io/ .
The first steps are purely qe based and might do the job.
Patrizio
Marcelo Falcão de Oliveira via users
ha scritto:
Dear Hongyi Zhao,
I understand that and have also
Dear Hongyi Zhao,
I understand that and have also checked the Seek-path online tool at
materials cloud website. However I could not figure out a way to get many q
(or k) points along the paths. The matdyn.x needs many points along the
path as an input, let's say 400. That's why I have made
On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao wrote:
>
> On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users
> wrote:
> >
> > Dear QE users,
> >
> > I could not find a script or online tool for automatic generation of
> > explicit q points along BZ paths, necessary as an input
On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users
wrote:
>
> Dear QE users,
>
> I could not find a script or online tool for automatic generation of explicit
> q points along BZ paths, necessary as an input for matdyn.x (PHonon). So, I
> decided to write a script based on the
Dear QE users,
I could not find a script or online tool for automatic generation of
explicit q points along BZ paths, necessary as an input for matdyn.x
(PHonon). So, I decided to write a script based on the Seek-path python
module (https://pypi.org/project/seekpath/).
Perhaps someone can find it
Yes,
we are testing and comparing planewave calculations with dftb in the same
conditions (TS and MBD).
Usually I'm using the non-local vdE-df2, which, in my experience, is
working well.
But for this particular project we need TS (and MBD).
Thanks to Paolo and to you for the reply.
Carlo
Il
Dear Carlo,
Is there any particular reason why you want to use the TS scheme?
If not there are several benchmarking studies (e.g.
https://doi.org/10.1063/1.4981528 ; https://doi.org/10.1063/1.5030493 ;
https://doi.org/10.1016/j.icarus.2021.114611) demonstrating that the TS and
the D2 scheme
On Wed, Jan 19, 2022 at 6:08 PM Carlo Nervi wrote:
Anybody know whether it is a my compiler mistake or the new version of QE
> (7.0?) overrides this limitation?
>
2*no, but it's coming soon in the development version.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Dear QE users and developers,
I'm trying to use the TS dispersion in *QE 6.8*, but I get the following
error:
Error in routine setup (1):
Tkatchenko-Scheffler not implemented with USPP/PAW
Clearly I can't use the SSSP_eff_PBE
Anybody know whether it is a my compiler mistake or the new version of
