Respected sir/madam,
Referring a paper on calculation of energy with vacancy in CaO, I want to
re-calculate the energy with the same number of atoms used in the paper.
They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From
this information, is it possible to know what could be
Respected sir/madam,
Referring a paper on calculation of energy with vacancy in CaO, I want to
re-calculate the energy with the same number of atoms used in the paper.
They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From
this information, is it possible to know what could be
Thanks Paolo. When I introduced small smearing( about 0.02eV) the issue is
resolved. The smearing is significantly smaller than the bandgap. So is
introducing smearing for semiconductors correct?
On Fri, Jan 17, 2020 at 12:32 PM Paolo Giannozzi
wrote:
> "Negative" actually means "imaginary". If
"Negative" actually means "imaginary". If "negative" frequencies appear in
the three zero-frequency acoustic phonons at Gamma, and if they are small
(no more than a few tens of cm-1), there is nothing to worry about:
http://www.quantum-espresso.org/resources/faq/phonons#7.2
Paolo
On Thu, Jan 16,
Dear Muhammad,
the first of the two issues should have been fixed in one of the recent
commits in the develop branch of QE on GitLab repository, together with a
factor 2 correction on the libxc-gga functionals.
Please try your DOS calculation by downloading the latest develop version.
Best regards,
Dear Valentina,
Maybe you can find some useful information in a previous thread on
rvv10+scan calculations at
https://lists.quantum-espresso.org/pipermail/users/2019-June/042912.html
Regards,
Claudio
On Fri, Jan 17, 2020 at 11:23 AM Valentina Cantatore
wrote:
> Dear Quantum Espresso people,
>
For versions previous to 6.5: run the appropriate executable
generate_*_kernel_table.x, move the file it produces where pseudopotentials
are
For version 6.5, there is no need to do anything
Paolo
On Thu, Jan 16, 2020 at 2:54 AM 角野 樹
wrote:
> Can you tell me the steps to create the interaction k
Dear Quantum Espresso people,
For some reasons I would like to start calculation using SCAN functional on Hg
Cuprates.
Can someone give me a hint on where to start, which libraries to use and,
mostly, if it is possible to run such calculations?
Thank you very much for your support.
Best regard