13.08.2015 06:46, Seongjae Cho пишет:
So, a simple idea that struck me was it would be really good if there
might be a way to put extrinsic atoms one by one
into that already made supper cell having 100 or so basis atoms.
Yes, this is a right way. With large supercells you should check, with a
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep (irreducible representation) calculation.My system is CeFe2Al10 with spacegroup #63 (Cmcm).I implemented scf cycle, with spin-orbit coupling (init_lapw and initso_lapw) & spin non-polarized, and plotted band w
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep (irreducible representation) calculation.My system is CeFe2Al10 with spacegroup #63 (Cmcm).I implemented scf cycle, with spin-orbit coupling (init_lapw and initso_lapw) & spin non-polarized, and plotted band w
Resp. All
I am doing calculations on TiO2, I made the super cell and doped Ni. I used
GGA+U but when the calculations finished this give me the metallic nature,
but using the GGA+U on TiO2 I got the almost 3.0 eV band.
Please help me in this regards
sikander
Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will
always be metallic (degenerate semiconductor). There is nothing wrong!
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http:/
Resp Sir Laurence Marks
Thank sir for the reply.
*Regards*
*sikander*
On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks
wrote:
> Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will
> always be metallic (degenerate semiconductor). There is nothing wrong!
>
> ---
> Professor Lauren
You might be interested in the concentration x study of Al1-xTix using
ATAT@WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that
hosted the ATAT@WIEN2k package at the link on the unsupported page [3]
was shutdown after the group moved. Although, you can still view some
of the co
Yes, the "WILL BE IMPLEMENTED" message in your email seems to clearly
indicate that the more complicated group theory is still not implemented
in WIEN2k 14.2 [ http://www.wien2k.at/reg_user/limitations/ ].
For a non-spin polarized calculation with spin-orbit, I think you can
still find whether
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