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 <guechi...@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. > > > > > > > > ******************************************************* Nacir GUECHI * > *Dr. Physique de la matière solide.* > *Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.univ-2Dmedea.dz_fr_&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=W7yFzo0ohgbuwPR9-DdZB0fK6MPGPUMirc0POoHsR80&s=IjVMaJwAapb3fUaR1wOz6jhY6eEP9HgKR0tO42UOhlw&e=>, > 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/ > <https://urldefense.proofpoint.com/v2/url?u=http-3A__laboratoires.univ-2Dsetif.dz_L.E.S.I.M.S_&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=W7yFzo0ohgbuwPR9-DdZB0fK6MPGPUMirc0POoHsR80&s=rYmHk1XozQumH6OsRZld9UGiyKUTe3mWINGUsA8SAKE&e=>* > -- 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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