chosen?
--
Best Regards,
Natalia Andreeva.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
nly these standard functionals
> are implemented. It only provides a starting density and the selection
> of core/valence states (in1, in2 and inc files).
>
>
> Am 02.06.2023 um 18:22 schrieb Natalia Andreeva:
> > I am running WIEN2k version 21.1 on AMD Ryzen Threadripper 2990WX
> >
ng to change the energy parameters and set the in1new flag, an
nband error appeared.
Thank you in advance,
Best Regards,
Natalia Andreeva.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARC
,
Natalia Andreeva
On Fri, Jul 7, 2023 at 6:15 PM Peter Blaha wrote:
> I need some more information:
>
> Are you using wien23 or an earlier version ?
>
> What is your system (struct file), in particular what is atom 1; its RMT,
> ...
>
> Such a large EF is rather unusual (ex
through.
>
> But this does not mean that such a calculation is good. You should use
> more bands for the second variation HF step, depending on your case.
>
> You have above EF 5 empty Ti-d bands and a Ba-s band. So the minimum for
> NBAND is NE+6, larger values are better.
&
> But this does not mean that such a calculation is good. You should use
> > more bands for the second variation HF step, depending on your case.
> >
> > You have above EF 5 empty Ti-d bands and a Ba-s band. So the minimum
> > for NBAND is NE+6, larger values are better.
>
Dear WIEN2k users,
I am calculating the band gap of bulk BaTiO3 using the LDA+U with PBE
functional. For the values below, the band gap was 2.002 eV (which I can
explain by the choice of the PBE functional). When I moved to a supercell
with a defect (oxygen vacancy, supercell dimensions 2x2x1), th
trust a single number from this simulation. Check
>
> https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.5.033080
>
> On 9/13/2023 13:19, Natalia Andreeva wrote:
> > Dear WIEN2k users,
> >
> > I am calculating the band gap of bulk BaTiO3 using the LDA+
"metallic" and conducting, otherwise a computer would not work ...).
>
> PS: Draw the DOS and compare with the undoped DOS. Maybe you understand
> then better.
>
>
> Am 13.09.2023 um 19:19 schrieb Natalia Andreeva:
> > Dear WIEN2k users,
> >
> &g
Dear WIEN2k users,
I am trying to perform a calculation on a large LSMO/BTO/Co slab.
I start the calculation with automatically determined RMT values.
At the StructGen stage, I reduce RMT by 5% because I want to perform force
minimization.
I have successfully initialized structure with the comman
Dear Win2k users,
I am trying to calculate a sufficiently large 2x3x15 supercell based on a
tetragonal barium titanate (BaTiO3) cell. In this calculation, I create an
oxygen vacancy and a surface. The calculation is successfully initialized
with the parameters of atomic spheres equal to Rmt(Ba)=
tern University
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ&hl=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Wed, Mar 27, 2024, 21:22 Natalia Andr
e still being incomplete about the information you provide:
>
> On Tue, Apr 2, 2024 at 1:34 AM Natalia Andreeva wrote:
>
>> Dear Professor Laurence Marks,
>> Thank you very much for your reply. I will try to reveal the question
>> of what I use for the calculation.
>>
13 matches
Mail list logo