[Pw_forum] plot bands

[Paolo Giannozzi]

Hi

> Well, I have not used the bands.x program, but you can obtain a "clean"
> bands file, i.e., one containing only the k-points coordinates and the
> ordered eigenvalues -along with an estimate crossing- using pp.x
>
> &inputpp
> tmp_dir='your_tmp_dir'
> prefix='your_prefix'
> filband='your_desired_bands_file'
> /

now I remember...the bands.x code was meant to do exactly the same 
thing. Since the postprocessing code pp.x is doing too many different
things, it was planned to split it into several smaller pieces. The process 
was started but not completed, so that energy bands are still calculated
by pp.x (and bands.x does not work).

> By the way: I guess the combination of pp.x / band_plot.x program is
> broken because of the use of different formats in the write statement at
> punch_bands.f90 (line 135) and in the read statement of band_plot.f90
> (lines 34 and 36)...

thank you for bringing this to our attention: it will be fixed

Paolo

--
Paolo Giannozzi e-mail:  giannozz at nest.sns.it
Scuola Normale SuperiorePhone:   +39/050509412
Piazza dei Cavalieri 7  Fax: +39/050509417, 050563513
I-56126 Pisa, Italy Office:  Lab. NEST, Via della Faggiola 19

[Pw_forum] plot bands

[FELIPE VALENCIA]

Dear Zyli, 

Well, I have not used the bands.x program, but you can obtain a "clean"
bands file, i.e., one containing only the k-points coordinates and the
ordered eigenvalues -along with an estimate crossing- using pp.x  

&inputpp
tmp_dir='your_tmp_dir'
prefix='your_prefix'
filband='your_desired_bands_file'
/


Then you can use the program band_plot.x to get a file ready to use with
gnuplot (you should feed the program with the number of calculated bands,
the number of bands you want to plot, the fermi energy -do not worry if
you have not calculated it, you can just put it to zero-, the name of the
file produced by pp.x and the output file,  and that's it.
If you want to know  exactly what band_plot.x does, take a look at the
$PW/pwtools/band_plot.f90 file.

By the way: I guess the combination of pp.x / band_plot.x program is
broken because of the use of different formats in the write statement at
punch_bands.f90 (line 135) and in the read statement of band_plot.f90
(lines 34 and 36)... If you change line 36 of band_plot.f90 in order to
agree with format in line 135 of punch_band.f90  -i.e.:  format(10f8.3)
everything should work fine. 


Best regards,
Felipe

> Dear PWscf users:
> 
>  When i finished a nscf calculation for bands, how
> can I use bin/bands.x and bin/band_plot.x to plot it?
> 
>  Thanks!
> 
> ZYLI
> 
> ===
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[Pw_forum] plot bands

[zyli]

Dear PWscf users:

 When i finished a nscf calculation for bands, how
can I use bin/bands.x and bin/band_plot.x to plot it?

 Thanks!

ZYLI

===