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[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Hi, I have just took a glance, but what is "kptopt2 -1" ?
http://www.abinit.org/Infos_v4.6/varbas.html#kptopt

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Thanks.

Good luck,
Masayoshi

On 2006/01/22, at 18:25, berdinc@cu.edu.tr wrote:

> Dear Users
>
> I  investigate the electronic band structure of cubic BaTiO3, but I do 
> not
> obtain the electronic band structure of BaTiO3. "input variable" 
> entered the
> electronic band structure of BaTiO3 are given as following. Thank you
>
>
> # Cubic BaTiO3: the ectronic band structure
>
> ndtset 2
> kptopt1 1
> nshiftk1 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  4 4 4
> prtden1  1
> toldfe1  1.0d-6
> prteig2 1
> iscf2    -2
> getden2  -1
> kptopt2  -1
> nband2   16
> ndivk2   20
> kptbounds2  0.0  0.0  0.0 # Gama Point
>             0.0  0.5  0.0 # X point
> tolwfr2  1.0d-12
> enunit2  1
> acell  7.54 7.54 7.54
> rprim  1.0  0.0  0.0
>        0.0  1.0  0.0
>        0.0  0.0  1.0
>
> ntypat 3
> znucl 56 22 8
> natom 5
> typat 1 2 3 3 3
> xred  0.0  0.0  0.0
>       1/2  1/2  1/2
>       0.0  1/2  1/2
>       1/2  0.0  1/2
>       1/2  1/2  0.0
> ecut  20.0
> nstep 30