Dear Vivek,
I used turbo_eels.x to compute the absorption spectrum (Im(eps)) for bulk Bi:
https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033210
Greetings,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal
Dear all,
Finally, the 'unknown cell_dofree 'ibrav ' error that occurred during VC
relaxation calculation is solved. Initially, I installed pw.x of the old
version. Recently, Q.E.7.0 is installed. But the program was running on the
previous version.
Sorry for the inconvenience.
thank you
On Thu,
Thank you for your response.
On Thu, 28 Apr, 2022, 5:57 pm Giuseppe Mattioli, <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Satya
>
> Like Giovanni, I also don't know why you don't obtain what you expect.
> But I want to offer my own penny to the discussion.
>
> 1) Due to the well known effect
Dear Users
I have been trying to calculate a heterostructure with a slab model. I
have followed most of the examples given in the forum and tried it still I
am getting a metallic band structure. I have used the K-path generation
tool provided in "material project" website to generate k-path. I
Dear Satya,
it is not that easy (at least for me) to provide an answer to your question
using the data you have provided. Maybe the output files (of scf and bands) and
a plot of your band structure might help to infer if there is any issue in your
calculation.
However, before wondering
Yes . Thank you for the clarification. I am trying to match (0001) surface.
But I have observed upon relaxing ZnO loosing its symmetry and this may be
due to the polar surfaces but experimentally we do observe a band gap. I
have also tried dipole correction but results are same. But if I remove Si
> On 28 Apr 2022, at 14:27, Giuseppe Mattioli
> wrote:
>
>
> Dear Satya
>
> …
> 4) Such a strongly polar surface in contact with a non-polar Si surface may
> induce a huge interfacial charge transfer, even enhanced by delocalization
> errors mentioned above, or can lead to significant
Dipole correction might certainly being a point, also given that you are
considering a polar system.
So you could try to share in/out files including dipole correction.
Moreover, you should also try to understand whether or not the metallicity you
find is a spurious effect or not.
Try, for
Congratulations for passing Paolo’s test of the functionality of the mailing
list.
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA
On Apr 28, 2022, at 6:50 AM, remya ud
mailto:remyau...@gmail.com>> wrote:
CAUTION: The Sender
Dear Satya
Like Giovanni, I also don't know why you don't obtain what you expect.
But I want to offer my own penny to the discussion.
1) Due to the well known effect of delocalization errors in GGA-DFT,
the band gap of Si is generally reduced to around 0.6 eV. The
reduction involves
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