[Pw_forum] example05

[Giovanni Cantele]

Aritz Leonardo wrote:

> Hello all!
>
> I want to make a band structure plot and from example05 I don't 
> understand some lines
> Can somebody tell me what are the following numbers for?
>
> # plotband.x
> cat > si.plotband.in << EOF
> sibands.dat
> -6.0 10  <-------------------------------  ?????
> sibands.xmgr
> sibands.ps
> 6.255 <-------------------------------------??????
> 1.0 6.255 <----------------------------------- ??????????
> EOF
> $ECHO "  running plotband.x to generate sibands.ps...\c"
> $PLOTBAND_COMMAND < si.plotband.in > si.plotband.out
> $ECHO " done"
>
>
> Thank you very much
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If you try to run interactively plotband.x, instead of passing the needed
input parameters within the file you get:

input file > bands.in                                                   
                                 *******************
Reading   30 bands at   21 k-points
Range:-18.7100  8.4070eV  Emin, Emax > -18.7100 8.4070                  
     *******************
high-symmetry point:  0.5000 0.5000 0.5000
high-symmetry point:  0.0000 0.0000 0.0000
high-symmetry point:  0.0000 0.0000 0.5000
high-symmetry point:  0.0000 0.5000 0.5000
high-symmetry point:  0.0000 0.0000 0.0000
output file (xmgr) > prova.xmgr                                         
                        *******************
bands in xmgr format written to file prova.xmgr
output file (ps) > prova.ps                                             
                             *******************
Efermi > 0.0                                                            
                                      *******************
deltaE, reference E (for tics) 0.1 0.0                                 
                          *******************
bands in PostScript format written to file prova.ps


the lines I marked with * are the ones corresponding to the input file 
you find in example05,
If I'm right.

So:

-6.0 10  <-------------------------------  ?????     Energy range to be 
plotted (Emin, Emax)
6.255 <-------------------------------------??????  Fermi energy
1.0 6.255 <----------------------------------- ??????????      deltaE 
(tics in the ps file) and reference E

I guess that if you use 0.0 for both Efermi and reference E, the bands 
are plotted as they are, with
no shift.

Giovanni

-- 




Dr. Giovanni Cantele
INFM-Coherentia and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele