[Pw_forum] How to draw the wave function

[loc duong ding]

> > The input for k_point is integer. Does  it mean the order of k-point
> > we use in  the input file to calculate  band structure?
> 
> yes
> 
> > Another point is the band we want to  draw. If I want to draw the band
> > just below the fermi level, how I can  know the order of the band?
> 
> look into the output, look at the Fermi  energy (or the top of
> the valence band), count the bands at the k-point you  want
> to plot.

Where is the first kband (kband=1)? Is it the minimum value of energy (the first 
value in the out-put (-20)) or at the valence band?  


Actually, I want to consider whether certain states are localized or 
delocalized. From the calculation, how we can know one state is localized or 
delocalized?  

> P.
> ---
> Paolo Giannozzi, Dept of  Chemistry&Physics, Univ. Udine
> via delle Scienze 208, 33100 Udine,  Italy
> Phone +39-0432-558216, fax  +39-0432-558222
> 
-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu