Thank all of you very much for your help.
Concerning what prof. Sitangshu suggestion: the raising of the cutoff over
plane waves works, now I can recover the right
(semi)quadratic dispersion for the acoustic out-of-plane phonons. I used
smeared occupation because if not
effective charges are
On 12/12/2017 14:03, Lorenzo Paulatto wrote:
> Phys. Rev. B 91, 165428.
The BN is also discussed in detail here:
http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.7b01090
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Prof Nicola Marzari, Chair of Theory and Simulation
On 11/12/17 23:21, Francesco Delodovici wrote:
> 1) the out-of-plane acoustic branch at low wave vector is not quadratic,
> istead is linear.
This would indicate that your mono-layer structure is strained, although
you say you did a vc-reax, you may try to double-check this part. What
if you
Sorry: Highest (not lowest converged...)
On Tue, Dec 12, 2017 at 10:43 AM, Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear Francesco,
>
> As far as I understood, smearing is probably creating you a problem. This
> is preferably used when you deal with metallic system. Try with
Dear Francesco,
As far as I understood, smearing is probably creating you a problem. This
is preferably used when you deal with metallic system. Try with "occupation
= fixed". The other thing could be due to the ecutwfc. You need to check
this cut off with respect to each element and take the
