[Wien] Concerns on the obtained values of momentum matrix elements

[Peter Blaha]

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
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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