[Pw_forum] lm decomposed band structure

[Gabriele Sclauzero]

Gianluca Giovannetti wrote:
> Dear Gabriele,
> 
> can i find somewhere in the web more informations on how to use plotproj.x ?

I don't know. I doubt so. It seems a new (maybe experimental) tool, seldom used. I don't 
know who wrote it. I think you should do some effort to read the code (which should not be 
complicated, though) and experiment a little bit.

> foe example what is "filename1" in PW language?

What do you mean exactly with "PW language"?

Anyway,

 >     !  The second file is written by the projwfc.x program with the option
 >     !  lsym=.false.

It should coincide with the filproj produced by projwfc.x I suppose.


GS


> 
> thank you.
> 
> G.
> 
> On Thu, Mar 4, 2010 at 6:06 PM, Gabriele Sclauzero <sclauzer at sissa.it 
> <mailto:sclauzer at sissa.it>> wrote:
> 
>     Something like this?
> 
>     PROGRAM plotproj
>     !
>     !  This small program is used to select the band eigenvalues whose
>     !  wavefunctions projected on atomic wavefunctions have projections
>     larger
>     !  than a given threshold. It requires two input files. The first is a
>     !  file with the band eigenvalues, written in the output of pw.x.
>     !  The input file with the bands has the following format:
>     !  nbnd, nks     ! number of bands, number of k points
>     !  --- blank line
>     !  kvector coordinates
>     !  --- blank line
>     !  bands eigenvalues
>     !  ...
>     !  --- blank line
>     !  kvector coordinates
>     !  --- blank line
>     !  bands eigenvalues
>     !  ...
>     !
>     !  The second file is written by the projwfc.x program with the option
>     !  lsym=.false.
>     !
>     !  The input of this program is:
>     !  filename     ! name of the file with the band eigenvalues
>     !  filename1    ! name of the file with the projections
>     !  fileout      ! name of the output file where the bands are written
>     !  threshold    ! see below
>     !  ncri         ! number of criterions for selecting the bands
>     !  for each criterion
>     !  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
>     !                                        sum of the projections on
>     !                                        the atomic wavefunctions
>     between
>     !                                        first_atomic_wfc and
>     !                                        last_atomic_wfc is larger than
>     !                                        threshold. The sum is done on
>     !                                        all criterions.
>     !
>     #include "f_defs.h"
> 
>     It is the plotproj.x utility in the PP directory. I never used it
>     actually, since at the
>     time I needed this kind of thing this utility was not included in
>     the QE distro and I made
>     something similar by my own, so I cannot tell you how this works.
> 
> 
>     GS
> 
> 
>     Duy Le wrote:
>      > Dear all,
>      >
>      > Is there a way (already implemented) to do site-lm decomposed band
>      > structure? I want to know characters of bands and also which atoms
>      > contribute to those bands.
>      >
>      > Best regards,
>      >
>      > --------------------------------------------------
>      > Duy Le
>      > PhD Student
>      > Department of Physics
>      > University of Central Florida.
>      >
>      > "Men don't need hand to do things"
>      > _______________________________________________
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>      >
> 
>     --
> 
> 
>     o ------------------------------------------------ o
>     | Gabriele Sclauzero, PhD Student                  |
>     | c/o:   SISSA & CNR-INFM Democritos,              |
>     |        via Beirut 2-4, 34014 Trieste (Italy)     |
>     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>              
>               |
>     | phone: +39 040 3787 511                          |
>     | skype: gurlonotturno                             |
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-- 


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