[Wien] Query about Kgen for tetragonal system

[Laurence Marks]

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 converged results to a not so good model if you just use PBE or
PBEsol (for instance).....

On Tue, Jul 17, 2018 at 7:42 AM, Nacir GUECHI <guechiphy at yahoo.fr> wrote:

> 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 G)
> length of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> 99 k-points generated, ndiv= *10x10x10.*
> Is the mesh 10x10x10 reasonable?  (I used a CASTEP code and it gives 3
> different divisions).
> In attached you will find case.struct.
>
> Thanks for help.
>
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> ******************************************************* Nacir GUECHI *
> *Dr. Physique de la matière solide.*
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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