nd just
> the
> example that wasn't updated.
>
> Leonardo Jorge
> PhD Student at USP - Brazil
> Nanomol Group
> http://nanomol.if.usp.br
>
> On Tue, Nov 20, 2012 at 10:48 AM, Jianpeng Liu
> wrote:
>
>> Hi Layla,
>>
>> Your comments are really really
off in the wigner Seitz cell of your supercell
> until a reciprocal space cutoff of ecutvcut. The more is your cell
> anisotropic bigger has to be ecutvcut. If you are dealing with bulk
> materials, you do not have to care about this!!!
>
> hope it helps cheers
>
> Layla
>
&g
just set as
default which is 0.0Ry. Could anyone explain why? For a typical
semiconductor with s or p valence orbitals, what kind of ecutvcut value is
recommended?
Thanks a lot.
best,
Jianpeng Liu
-
Ph.D. candidate,
Department of physics and astronomy,
Rutgers
Dear QE users and developers,
I wonder if hybrid functionals are implemented with
fully-relativistic(frl) norm-conserving pseudopotentials(and also
spin-orbital interaction and non-collinear magnetism).
Thank you.
best,
Jianpeng Liu
Graduate student,
Department of Physics,
Rutgers University
Hi Dmitry,
I always did wannierisation after a nscf calculation before. I will follow
your suggestion and try to do wanniersiation immediately after scf. Thanks
a lot for your help.
best,
Jianpeng
> Dear Jianpeng Liu,
> I am not familiar with the hybrid functionals implementation in QE,
&g
comments.
best,
Jianpeng Liu
Graduate student,
Department of Physics and Astronomy,
Rutgers University
