The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Takeshi,

For the DOS with the tetrahedron method,
one should avoid having tetrahedra that have corners with the same  
energies,
as mentioned by Matthieu.
A shifted (shiftk 1/2 1/2 1/2) grid will usually present such a problem.
So, you should try a non shifted grid (shiftk 0 0 0) for the DOS.
Moreover, if the band gap happens at the Gamma point, you will have  
it correctly
reproduced in your DOS.

Xavier


On 10 Oct 2007, at 19:41, Takeshi Nishimatsu wrote:

> Dear Ganesh,
>
> > How to get LDOS if I use PAW potentials?
>
> Use 5.4.3, though its DOS is peaky (Do you know why?).
>
> Example input (SrTiO3):
> ### Definition of the k-point grid
> kptopt 1
> nshiftk 1
> shiftk 0.5 0.5 0.5
> ngkpt  6 6 6
>
> ndtset 3
> #DATASET 1
> tolvrs1  1.0d-20
> tolwfr1  0.0d0
>   iscf1  7
> prtden1  1
>
> #DATASET 2
> tolvrs2  0.0d0
> tolwfr2  1.0d-18
> getden2  1
> getwfk2  1
> prtden2  0
>  prtwf2  0
>   iscf2  -2
> prtdos2  2
>
> #DATASET 3
> spgroup3  1           # To use, or not to use...
> tolvrs3  0.0d0
> tolwfr3  1.0d-18
> getden3  1
> getwfk3  1
> prtden3  0
>  prtwf3  0
>   iscf3  -2
> prtdos3  3
> ratsph3  2.7212056200 1.1432843056 2.6456165750 2.6456165750  
> 2.6456165750
> ##### CONVERGENCE PARAMETERS
> ecut 20.0
>
> acell 7.26 7.26 7.26
>
> rprim  1     0     0
>       0     1     0
>       0     0     1
>
> #Definition of the atom types
> ntypat 3
> znucl 38 22 8
>
> #Definition of the atoms
> natom 5
> typat 1*1 1*2 3*3
> xred
>  0.0 0.0 0.0  0.5 0.5 0.5  0.0 0.5 0.5  0.5 0.0 0.5
>  0.5 0.5 0.0
>
>
> ### Definition of the SCF procedure
> nband 35
> nstep 200
> diemac 12.0
> occopt 7 tsmear 5.0d-3
> pawecutdg  30.0
>
>
> Sincerely,
> --
> Takeshi Nishimatsu
> http://loto.sourceforge.net/feram/
> http://loto.sourceforge.net/