40 iterations is not much for a problem like this. I have no idea why
your calculation went strange at the end of the first run, and I doubt
that anyone can guess.
Exactly. It looks quite reasonable until the big jumps in :ENE at the
end. I'd either continue, or restart from scratch. You must
I am highly dubious of +U for 4f, as it dumps them low in many cases. I
suggest using -eece and (if you must) runsp_c. You can also use runsp_c
with +U if you want.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Rese
40 iterations is not much for a problem like this. I have no idea why your
calculation went strange at the end of the first run, and I doubt that
anyone can guess.
First, I assume that you bulk material is an insulator. Is your slab also
an insulator -- look at the top of case.scf2up? It is easy t
Dear Lukasz,
The recipe how to perform open-core calculations in wien2k can be found
here:
http://susi.theochem.tuwien.ac.at/reg_user/faq/open_core.html
Best regards,
Jindrich
On Mon, 20 Feb 2023, 12:19 PM (+0100), pluto via Wien wrote:
> Dear All,
>
> I am calculating one of the Kagome mat
Is there a way to artificially shift the 4s level somewhere?
Of course I meant the 4f level. Sorry for the typo.
Lukasz
On 2023-02-20 12:19, pluto via Wien wrote:
Dear All,
I am calculating one of the Kagome materials. It includes a 4f element.
I need non-magnetic bands, because my experim
Dear All,
I am calculating one of the Kagome materials. It includes a 4f element.
I need non-magnetic bands, because my experiments are made above the
magnetic transition temperature. People typically use U around 6 eV on
the 4f level for this material. I know that paramagnetic phase of
local
Dear Prof. Marks, dear All,
I am calculating a large slab of one of the 1T TMDC materials, 30 unique
atoms (this makes it 20 tri-layers, i.e. 20 vdW layers).
The slab of the same material of half size, 15 unique atoms (10
tri-layers) converged well.
I am using TEMP 0.002 (first I tried with
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