[Wien] mbj potential in the case without inversion symmetry

[Peter Blaha]

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
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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