[Pw_forum] ELF plotting problem

[Pablo García Risueño]

Dear Rita

By a coincidence, I had a very similar problem today (I use plot_num=7
instead of 8). Finally, everything went all right with the input file below.


&INPUTPP
   filplot='wavefunction700.wfn',
   kband=700,
   outdir='./',
   plot_num=7,
   kpoint=1,
   lsign=.true.,
   spin_component=0,
/
&plot
   iflag=3,
   output_format=5
   fileout = 'Si35H36-band700.xsf'
/

Please note that it is necessary that you run pw.x and pp.x with the same
number of cores, e.g. using:

 mpirun -np 32 /QE_files/pw.x < scf.in
 mpirun -np 32 /QE_files/pp.x < wfcs.in

I hope that this can help you. Best regards.

2017-05-02 19:45 GMT+02:00 Rita Maji <rita.maji at niser.ac.in>:

> Hi All,
> There is some problem in ELF calculation . following is the input file,
> can anybody help me .
>
> &INPUTPP
>   outdir = './tmp'
>   prefix = 'nh3'
>   filplot = 'local'
>   plot_num = 8
> /
> &PLOT
>   iflag = 3
>   output_format = 5
>   fileout = 'diff.xsf'
> /
>
>
>
>
> Thanks,
> Rita
> NISER, BHUBANESWAR
> INDIA
>
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> Pw_forum at pwscf.org
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>



-- 
--

Dr. Pablo García Risueño

Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg

Tel. +49 040 42 83 84 82 7
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