No, I don't think so. In the kgen file it is said, which k-points form the vertices of a tetrahedra, i.e. 1st tetrahedra, built by k-points 1,2,5,9 2nd " n,m,o,p and so on. When you change the mesh, this assignment will not hold anymore. In particular at the border of the BZ some tratrahedra will consist of k-points from the "left" and "right" side of the BZ and thus I doubt it would would still fit.
Yongbin Lee schrieb: > Dear Prof. Blaha > Thank you for your help. > Does it make any problem if I just scale down k_z ans use same *.kgen file ? > I have tetragonal structure and generate k-points as standard method. > After that I make new klists by k_x*5, k_y*5, kz, IDIV*5 for 0.0 < k_z <0.1 > and > by k_x*5, k_y*5, kz+0.2*IDIV*5, IDIV*5 for 0.2 < k_z <0.3 > Can I use these "klist" with standard *.kgen file which generated by "x kgen" > for k-slab DOS ? > > Regards, > Yongbin > >> No, not with the standard WIEN2k tools. >> >> Most easy solution: Select only those k-points you want in your k-region, >> run lapw1, take the resulting case.energy file and create a "histogram" >> of the energies (and broaden it afterwards a bit). >> >> Alternatively you would have to dig into SRC_kgen and "understand" case.kgen. >> Every tetrahedra has 4 vertices of k-points and by some means you have to >> select, which tetrahedra you want to sum together. These selected summations >> have to be done in SRC_tetra. >> >> Yongbin Lee schrieb: >>> Dear Users, >>> Is it possible to calculate DOS for a specific k-space ? >>> I am wondering if I can calculate DOS for just 0.1 < k_z < 0.3 region, not >>> whole >>> zone. >>> >>> Best >>> Yongbin >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien