[Pw_forum] Character energy band.

[Gabriele Sclauzero]

Li YL wrote:
> Dear all users, 
> 
> How to plot character energy band using PWSCF code?  That is to 
> say, I want to know how to classify the energy bands across Fermi level. For example, 
> when both /s/-electron of A atom and /p/-electrons of B atom have 
> contributions to Fermi 
> level, how to distinguish which band is from /s/-electron of A atom and which band is from the p-electron of B atom. 

The projwfc.x postprocessing program is all what you need. If things haven't benn changed 
much since last time I used it for such kind of study, you have to use an input file like 
this:


   &inputpp
     prefix= "CoatPtwire",
     outdir= "/local_scratch/sclauzer/tmp/",
     lsym= .FALSE.,
     filproj= "COatPtwire.proj",
   /

using your values for prefix and filenames. In the  filproj file you should find, for each 
atomic state available in your system, the projection of the atomic states onto all KS 
states produced by the calculation, indexed by k-point and band (so that you can relate 
the KS eigenstates to the corresponding eigenvalue from the scf calculation output).

HTH

GS


> 
> Many thanks. 
> 
> Best regards,
> 
> Yanling Li
> 
> Institute of solid states physics, CAS, China.
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o