The ABINIT Users Mailing List ( CLOSED )

["Andrew M. Rappe" <rappe@sas.upenn.edu>]

Dear Dr. Wang,

We have found that our OPIUM pseudopotentials (see http://opium.sourceforge.net) give quite good results for BaTiO3.  I would encourage you to try the OPIUM code.

Sincerely,
Andrew

On Sep 9, 2004, at 8:03 PM, WANG Yuan Xu wrote:

> Dear all，
>
> I optimmize the lattice constant cubic BaTiO3 by abinit. But the result lattice constant(7.909) is larger 5% than experimental one(7.55).
> Could you tell me the reason?
> I have test the k-points and ecut.
>
> ndtset 1 
> getwfk -1
> kptopt 1
> 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
> ngkpt   4 4 4
> acell 3*7.07
> angdeg 90 90 90
> xred
> 0.0000000000    0.0000000000    0.0000000000
> 0.5000000000    0.5000000000    0.5000000000
> 0.0000000000    0.5000000000    0.5000000000
> 0.5000000000    0.0000000000    0.5000000000
> 0.5000000000    0.5000000000    0.0000000000
> optcell   1 
> ionmov   3 
> ntime     30
> dilatmx  1.4
> ecutsm    0.5
> ntypat   3
> znucl    56 22 8
> natom 5
> typat 1 2 3 3 3
> ixc 1 
> ecut 40.0
> nstep  60
> toldfe  1.0d-5
> diemac   12.0
>
>
>
>
> Best
>
>
> WANG Yuan Xu
> National Institute for Materials Science
> Computational Materials Science Center
> Namiki 1-1, Tsukuba 305-0044, Japan
> Phone +81-29-8513354-8092; Fax +81-29-8531207
> wang.yuanxu@nims.go.jp
> 2004-09-10
> <bto.in>