Thank Pro. Gavin Abo and Pro. Mehmet Topsakal
i just read paper "Calculating the effective U in APW methods. NiO // Georg
K. H. Madsen and Pavel Novak"
For NiO , element Ni (3d^6 4s^2) - has 8 d electrons. we can make two
calculations. One with 4.5 ↑, 4 ↓ and one with 4.5↑, 3 ↓ constrained
d-elec
Dear Wien2k community,
I am working on an Iron Selenide superconductor with a formula
(Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below:
[image: Inline image 1]
My question is how can one include the Li/Fe1 contribution in the master
case.struct file as the 3rd position is partially
Dear Farshad,
There is no way but using a supercell with 100 of these sites populated with 81
Li atoms and 19 Fe atoms. Otherwise, you have to use an approximate model of
the real structure.
HTH
Pascal
Le 1 juin 2015 à 15:48, Farshad Nejadsattari a écrit :
> Dear Wien2k community,
>
> I a
Thank you Pascal for your kind response, I will try both ways to see what
I get.
regards,
Farshad
On Mon, Jun 1, 2015 at 10:03 AM, Pascal Boulet
wrote:
> Dear Farshad,
>
> There is no way but using a supercell with 100 of these sites populated
> with 81 Li atoms and 19 Fe atoms. Otherwise, y
Dear Wien2k experts,
I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA*
correlation function. I am getting following error during "*ord*"
execution.
=
*end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
=
i used following *case.ino
Dear Farshad,
As mentionned by Pascal you must use a supercell.
For instance, if you use a small supercell with 2a x 2b x c, you will
have 8 positions for the 2a site. In such a sitiuation you will be able
to do the following occupation:
- 1Li and 7 Fe, i.e. occupations of 0.125/0.875
- 2Li an
As described in section "4.5.6 Orbital potentials" on page 47 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic
LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).
It looks like you ran "x orb" instead of "x orb -up" (or "x o
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