[Pw_forum] Bands for Te and Se not appears in Zn2Te2Se

[zafar rasheed]

Dear All
I am working on ZnSe and ZnTe. I want to check the electronic and mechanical behaviour as the structure changes from ZnSe to ZnTe in zinc blende phase using ibrav=1 4 Zn and 2 Se and 2Se atoms.. Upto two defects mean 4 Zn atoms 2 Se 2 Te the bandstrcuture is write both valace band and conduction bands appears but when I replace 3rd and Se with Te the only bands due to Zn are appears but due to Se and Te Not appears. The results with 

Zn   65.409  Zn.pz-van_ak.UPF 
 Te   127.60  Te_pz-bhs_UPF 
Se   78.960  Se_pz-bhs_UPF    

are well But When I use 

Zn   65.409  Zn.pw91-van_ak.UPF 
 Te   127.60  Te.pw91-dn-rrkjus.UPF
 Se   78.960  Se.pw91-n-rrkjus.UPF


Only Bands due to Zn appears and for other Se and Te not appears. Would any body helps.

Regards    
Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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