[Wien] mbj potential in the case without inversion symmetry

[ali ghafari]

Dear Prof. Blaha

Thank you for your answer. yes you are right it  happens for spin-polarized 
systems. But I cann't understand what is the  problem. There are 6 valence bands 
in ZrTe2 with and without SO splitting is appear in the A point. but for ZrTeSe  
I see different situation, without SO 6 valence bands and with SO 12 valence 
bands.  I think something is wrong. 

Thank you for your attention
Best Regards     



________________________________
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Sat, April 23, 2011 7:31:44 AM
Subject: Re: [Wien] mbj potential in the case without inversion symmetry

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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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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