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[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Bahareh Malvandi,

For rhombohedral structure, the simplest is the best :
do not specify nshiftk (it will default to nshiftk 1  shiftk 0.5 0.5  
0.5),
simply rely on ngkpt to do your convergence study on the k points.

X.

On 29 Dec 2009, at 07:31, Bahareh Malvandi wrote:

> Hi
> I want to know for rhombohedral structure with nshift=4 what is my  
> shiftk?
> my inputs are below for LaCoO3
>
> acell    3*10.163
> ntypat   3
> znucl    57 27 8
> natom    5
> typat    1 1 2 2 3 3 3 3 3 3
> xred    0.2500  0.2500  0.2500
>            0.7500  0.7500  0.7500
>            0.0000  0.0000  0.0000
>            0.5000  0.5000  0.5000
>            0.1982  0.3018  0.7500
>            0.8018  0.6982  0.2500
>            0.3018  0.7500  0.1982
>            0.6982  0.2500  0.8018
>            0.7500  0.1982  0.3018
>            0.2500  0.8018  0.6982
> angdeg   3*60.798
> ecut     45.0
> kptopt   1
> ngkpt    2 2 2
> nshiftk  4
> ??shiftk   0.5  0.5  0.5
>                 0.5  0.0  0.0
>                 0.0  0.5  0.0
>                 0.0  0.0  0.5
> nstep    20
> toldfe   1.0d-6
> diemac   12