[Wien] mbj potential in the case without inversion symmetry

[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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