On Wed, Jan 6, 2021 at 7:46 PM Daniel Marchand
wrote:
> I'm trying again, it's not very clear to me why my files are being
> rejected.
>
if (epfl ) problems_with_attachments=.true.
I don't know why you get that error: it should not happen, but it must be
related to the rather extreme kind of pa
Dear Dr. Giuseppe
You suggestion worked for me.
"occupations='smearing', smearing='gaussian', degauss=0.01,"
The structure even converged when I excluded the vdw_corr tag.
Thank you very much
Bhamu
On Tue, Jan 5, 2021 at 11:48 PM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
Hello,
In Reflection-Absorption IR (IR at grazing incidence), only modes that
induce a nonzero dipole in the direction normal to the surface contribute
to the spectrum. Is it possible to simulate this in QE?
In other words: how do I calculate the IR spectrum of flexural phonons of a
2D system?
Be
