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[Denis Dolgos <dolgos@iis.ee.ethz.ch>]

Dear Pierre-Matthieu Anglade,

I thank you a lot for your reply. My first problem is solved except for 
the fact that all bands are shifted by approx. 4 eV (!) towards positive 
energy.


Thank you very much and greets,

Denis




Anglade Pierre-Matthieu wrote:
> Hi,
>
> You may want to set explicitely the number of bands you wnat to
> include in your calculation. Remember that the upper bands may not be
> accurately converged...
> If this doesn't solve your problem would you mind sending some part of
> your output ?
> Also what do you mean by "The lower energy bands are somehow compressed" ?
>
> regards
>
> PMA
>
> On Fri, Apr 11, 2008 at 3:17 PM, Denis Dolgos <denisd81@gmail.com> wrote:
> > Dear all,
> >
> > I tried to use HGH pseudopotentials and tested it for GaAs. I put ecut to
> > 100 and nstep to 100 because of convergence. The other parameters are the
> > same as from the tutorial. The problem I face is that the band structure
> > does not look like it should. The lower energy bands are somehow compressed.
> > Can anybody please tell me, what I'm doing wrong?
> >
> >
> > Thanks a lot and best wishes,
> >
> > Denis
> >
> >
> >
> >
> > Here my input file:
> >
> >
> > ndtset 2
> >
> >
> > #Dataset 1 : usual self-consistent calculation
> > kptopt1 1
> > nshiftk 4
> > shiftk1  0.5 0.5 0.5
> >           0.5 0.0 0.0
> >          0.0 0.5 0.0
> >          0.0 0.0 0.5
> > ngkpt1  10 10 10
> > prtden1 1
> > toldfe1  1.0d-6
> >
> >
> > #Dataset 2 : the band structure
> > iscf2    -2
> > getden2  -1
> > kptopt2  -4
> > nband2   8
> >  ndivk2  43 50 18 35
> >
> > kptbounds2  0.5  0.0  0.0 # L point
> >             0.0  0.0  0.0 # Gamma point
> >             0.0  0.5  0.5 # X point
> >             1/4 5/8 5/8   # U point
> >             0  0  0       # Gamma point in another cell.
> >  tolwfr2  1.0d-12
> > enunit2  1
> >
> > ecut 100
> >
> >
> > #Definition of the unit cell
> > acell  3*10.683
> > rprim  0.0  0.5  0.5
> >        0.5  0.0  0.5
> >        0.5  0.5  0.0
> >
> >
> > #Definition of the atom types
> >  ntypat 2
> > znucl 31 33
> >
> >
> >
> > #Definition of the atoms
> > natom 2
> > typat 1 2
> > xred
> >
> >    0.0  0.0  0.0
> >    1/4  1/4  1/4
> >
> >
> >
> > #Definition of the SCF procedure
> > nstep 100
> > diemac 12.0