[Pw_forum] lm decomposed band structure

[Duy Le]

Thank Gabriele, I will have a look on this utility.

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Thu, Mar 4, 2010 at 12:06 PM, Gabriele Sclauzero <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                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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