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.
****************************************************** 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/
RbFe2As2.struct
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