[Wien] Query about Kgen for tetragonal system

[Nacir GUECHI]

thank you for reply.
my query is: why the same number 10 in the plane and out-plane?

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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 d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

    Le mardi 17 juillet 2018 à 13:58:59 UTC+1, Laurence Marks <L-marks at northwestern.edu> a écrit :  
 
 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 12.342Shift 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.Enseignant-Chercheur à l'université duDr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ- setif.dz/L.E.S.I.M.S/



-- 
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.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-Editor, Acta Cryst A_______________________________________________
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