I guess the UG says, that this restriction applies ONLY for spin-polarized systems !!!
Am 22.04.2011 15:12, schrieb ali ghafari: > Dear Prof. P. Blaha > > I applied successfully mbj potential with spin orbit interaction without > spin-polarized in the ZrTe2 (space group 164) for band structure > calculation. And splitting of two bands is clear. But when I did similar > method for ZrTeSe (space group 156)the band structure is strange.Without > SO the band is OK.Both structures are hexagonal. In the initialization > of ZrTeSe, case.in1c produces while for ZrTe2, case.in1. According to UG > this is due to inversion symmetry (page 19) and also in the page 47 " If > you don?t have inversion symmetry in the original structure, you must > not ?add inversion? in KGEN. > > > But I use w2web for initialization, when I do x kgen in the w2web, > inversion automatically is added. the question is How can I solve this > problem? does the problem is due to inversion symmetry? > > > Best Regards > > Ghafari > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
