[Pw_forum] How to draw the wave function

loc duong ding mambom1902 at yahoo.com
Fri Oct 22 17:56:11 CEST 2010


>> By the way, I hope to receive replies from all of you

>really? there are 1200 subscribers to pw_forum

>There are examples, there is input documentation. Generically
>asking for more help is a sure way to irritate people.

I try to read the input document for pp processing. There are some points I can 
not understand.
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? Example for calculation band, I put 
these K-points: K_points {crystal} 

              5 
              0      0     0      1
              0      0     0.1   1
              0      0     0.3   1
              0      0     0.4   1
              0      0     0.5   1
If I chose k-point =2, it is at the (0, 0, 0.1) point?

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? 


I appreciate all your help. 


Sincerely, 
 -----------------------------------------------
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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