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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

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
>
>



-- 
Pierre-Matthieu Anglade