I think it should be correct.
And it is easy to verify: Just calculate also the matrix elements for n+-1 and you should see that this crossing occurs ....

On 11/30/2016 04:05 PM, Yong Woo Kim wrote:
Dear Prof. P. Blaha

Thank you very much for your reply. I understood about the change of
sign relating to the phase change.

About the abrupt change, I have checked my band structure and yes there
were indeed places where the bands cross each other. The abrupt change
occurs quite a lot near the Gamma point, where I cannot see a clear
'cross over' but the valence bands are located very close to each other
within about 0.003 eV. Would this also affect the results?

Also then if the cross over is causing this change, can the results that
I have obtained be thought of as 'correct'? Or is there something that I
need to do in order to deal with the cross over?

Thank you once again for your kind reply.

Yong Woo Kim


_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to