The ABINIT Users Mailing List ( CLOSED )

["Eric J. Walter" <ewalter@particle.physics.wm.edu>]

Dear Dr. Wang, 

There are example param files in the Opium distribution (including
Ti).  Look in the tests/params/ directory.  I would be happy answer
any other questions or issues you have with Opium, but you should
probably email me directly or mail the Opium mailing list
(opium-talk@sourceforge.net) from this point forward.

Thanks, 

Eric



On Fri, Sep 10, 2004 at 02:55:33PM +0900, WANG Yuan Xu wrote:
> Dear Dr. Andrew M. Rappe,
> 
> How should write case.param file
> 
> such as Ti atom,
> 3s2 3p6 3d2 4s2
> 
> 
> 
>       
> 
> 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
> 
> 
> ======= 2004-09-10 12:18:37 you wrote=======
> 
> >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>
> >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:
> >
> >
> ><excerpt>Dear all<fontfamily><param>Hiragino Kaku Gothic Pro</param>??
> >
> >
> ></fontfamily>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></excerpt>
> 
> = = = = = = = = = = = = = = = = = = = =
>                       
>