[Pw_forum] band structure (.xmgr) divided into 3 diff parts

[Giovanni Cantele]

If you try to open PP/src/plotband.f90, you discover that, at the point where bands are written to file:

  IF (.NOT.exist_rap) THEN
!
!  Here the symmetry analysis has not been done. So simply save the bands
!  on output. The odd one from left to right, the even one from right to
!  left.
!
….. WRITES BANDS IN THE WAY YOU EXPECT
…
 ELSE
!
!   In this case we write a diffent file for each line and for each
!   representation. Each file contains the bands of that representation.
!   The file is called filename.#line.#rap
!
!   First determine for each line how many representations are there
!   in each line
!
….
filename1=TRIM(filename) // "." // TRIM(int_to_char(lines))
….
DO irap=1, nrap(ilines)
!
!     open a file
!
           filename1=TRIM(filename) // "." // TRIM(int_to_char(ilines)) &
                                   //  "." // TRIM(int_to_char(irap))
….

That means that you have done symmetry analysis, and in this case different files are written, according to it!


Giovanni



> On 27 Jan 2016, at 12:14, Sohail Ahmad <sohailphysics at yahoo.co.in> wrote:
> 
> While using plotband.x i am getting some strange band structure
> my band structure (.ps) is good enough but 
> .xmgr file is divided into three diff parts and getting  
> .xmgr 1.1
> .xmgr 2.1
> .xmgr 3.1
> I never faced such difficiulty before, have been using for long time
> How to merge these and why i am getting such ??
> What could be the possible reason ?
> Any help is appreciated
> -----------------
> 
> Reading   16 bands at    181 k-points
> Range:  -15.5150    7.1990eV  Emin, Emax > -16.0  8.0 
> high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.0000
> high-symmetry point:  0.3333 0.5773 0.0000   x coordinate   0.6667
> high-symmetry point:  0.5000 0.2887 0.0000   x coordinate   1.0000
> high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   1.5773
> output file (xmgr) > bands.xmgr 
>  lines nrap           1           1
>  lines nrap           2           1
>  lines nrap           3           1
> bands in xmgr format written to file bands.xmgr                                                                                                                                                                                    
>  
> --------------------------------------------------------------------- 
> 
> Dr. Sohail Ahmad
> Assistant Professor
> Department of Physics
> Faculty of Science, P. O. Box - 9004
> King Khalid University
> Abha, Saudi Arabia
>  
> Contact:   +966 (0) 556776986 (M)
> --------------------------------------------------------------------
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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