[Pw_forum] Ploting graphene energy band

[Yusuf Zuntu]

Dear QE Users

I am new with QE. I am following a default example for calculating/ploting band structure of simple graphene. The steps followed for relaxing, SCF  NSCF calculations using PWgui was successful.I donot understand the command (steps 4) on how to extract the band energy from graphene.band.out (after nscf calculation, step 3) to grapheneband.dat to be used for ploting the band sructure. following are the defaults steps followed:

1.try to
relax the crystal structure and get equilibrium
configuration.
 
   (using PWgui
to open input file"graphene.rx.in")
    2.try a scf
calculation for further band calculation.
    (using PWgui
to open input file "graphene.scf.in")
    3.try to
calculate band energy for arbitary wavevectors.
    (using PWgui
to open input file "graphene.band.in")
    4.use
bands.x in PP dictionary to extract band energy from
graphene.band.out
to     
      grapheneband.dat.
      (mpiexec -n 2 ./bands.x < graphene.bands.in
> graphene.bands.out)
      Attention:
the number of CPU must be equal to that of
pw.x
      If
.dat file is not found, inspect graphene.band.out file. There will
give
       some valuable suggestion.
    5.use
grapheneband.dat to get picture.
      (./plotband.x graphenebands.dat)
      Then, there will some question
I must answer.
           First:Emin, Emax > (the energy range appear in
picture)
           Second:output file (xmgr) >
                  skipping ...
                  output file (ps) >
                  (choosing the type and giving a name of the picture)
           Third:Efermi >  (giving the ferm
energy. This value can only obtaind after 
                 I check the picture of energy
band)
           Forth:deltaE, reference E (for tics)
                 (deltaE is the major tick of y axis.
                  reference E means the move the y axis. Traditional,
referenceE=Efermi)
           Fifth:show the picture of energy band.
                 ggv grapheneband

Thanks

Yusuf Zuntu
MSC candidate UPM malaysia
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