[Pw_forum] Character energy band.

[Gabriele Sclauzero]

Prasenjit Ghosh wrote:
> Dear Yanling,
> 
> You can use projwfc.x post-processing tool in the PP directory which 
> projects the DOS on the wavefunction of each atom. Then you can compare 
> the total DOS with the projected dos and you can tell which band is from 
> which wave function of which atom. Regarding the input file for it, you 
> can find the details in Doc/INPUT_PROJWFC.txt

The PDOS can be obtained with lsym=.TRUE. (which is the default), but if you want to know 
the projection on individual KS states (the PDOS is build up on these, by summing up on 
k-point and bands with correct weights), you need lsym=.FALSE.

cheers,

GS

> 
> With regards,
> Prasenjit.
> 
> 2009/3/5 Li YL <ylli at theory.issp.ac.cn <mailto:ylli at theory.issp.ac.cn>>
> 
>     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. 
> 
>     Many thanks. 
> 
>     Best regards,
> 
>     Yanling Li
> 
>     Institute of solid states physics, CAS, China.
> 
> 
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> 
> 
> -- 
> PRASENJIT GHOSH,
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