[Pw_forum] How to draw the wave function

[Gabriele Sclauzero]

On 10/26/2010 03:26 AM, loc duong ding wrote:
>
>    
>>> 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?
>    

The first possibility you've mentioned, of course. At the end of the scf 
or nscf calculation, for each k-point the bands are written on output in 
order of increasing eigenvalue (energy). kband=1 correspond to the 
lowest eigenvalue, then comes kband=2, etc. up to kband=nbnd.

>
> 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?

Look at the electronic band dispersions.


HTH

GS
>
>
>    
>> 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
>
>
>
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-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne