I opened the struct file with Xcrysden and I found that the primitive cell has
a=b=c. Now, I am convinced for 10x10x10 k-points.
Thank you very much for your reply.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à
Hi,
kgen generates the k-points for the primitive cell, which has a=b=c
in your case (open your struct file with xcrysden and press F3 to
see the primitive cell).
F. Tran
thank you for reply.
my query is: why the same number 10 in the plane and out-plane?
thank you for reply.
my query is: why the same number 10 in the plane and out-plane?
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire
The general approach is to increase the k-mesh until the results converge
"adequately". I deliberately added quotes, as everything depends upon what
you are trying to do! I don't know for certain, but I would wonder about
whether +U or -eece is needed for the Fe -- in which case your are
obtaining
For a tetragonal system: RbFe2As2 ( a=b=7.407923 Bohr, c= 29.324817Bohr), it
has a space group 139_I4/mmm. Notice that it has a primitive cell. The Kgen
(wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces:
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of
Dear wien uses,
I've made a new release, which contain all the bug fixes discussed so
far for version 18.1.
It is a minor update and upgrade from 18.1 is only necessary if you are
using
gfortran (lapw1 + iterative diag)
pes
nlvdw
3ddens
For details see
Dear Prof. Laurence,
thank you very much for the reply.
thanks,
On Tue, Jul 17, 2018 at 4:17 PM, Laurence Marks
wrote:
> Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of
> the nickelates as well.
>
> N.B., you had a a typo; Ca 3+ is
Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of
the nickelates as well.
N.B., you had a a typo; Ca 3+ is impossible in compounds.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert
Dear Dr. Victor,
I am looking for the bandstructure of a compound in
which the mixed valence state exists for an element between +2 and +3
states. Now I want to find the bandstructure for both +2 and +3 states,
that is why I asked the question in the forum.
thanks,
On Tue,
* pachineela rambabu [2018-07-17 09:35:49 +0530]:
> Dear Users,
> I am working on CaCdGe compound. I want to do the
> calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
> Wien2k.
Rambabu,
Solid state is made of neutral molecules. In gas phase you can think of
10 matches
Mail list logo
