[Pw_forum] Band structure calculation

[Stefano Baroni]

why don't you try to practice a little bit with a simple system, and  
learn therein the tricks of the trade? SB

On Oct 5, 2009, at 5:50 PM, Bertrand SITAMTZE wrote:

> Hi all,
>
> I which to calculate the Band structure for an ionic conductor. But  
> it seems as there is something wrong.The structure has 222 electrons  
> and 133 kohn-sham states. The problem is that I dont know if I have  
> to indicate the number of bounds (nbnd) during the band calculation.
> According to me, I should allow it and the code will consider it as  
> the half of electrons(Which could be very high in this case). But  
> when I do  that, the code runs until the line:
>
> "Band structure calculation"
>
> and continue running without writing anything
>
> Please can somebody give me some hint about this?
>
> ***********************************
> Bertrand SITAMTZE YOUMBI
> Laboratory of material Sciences
> Department of Physics
> University of Yaoundé I-Cameroon
> PO Box 812 Yaoundé-Cameroon
> *****************************
>
>
>
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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de la pensée - Jean Piaget

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