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
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