[CPMD-list] problem with geometry optimisation

[Emmanuel Baribefe Naziga]

Thanks Apsi,

I did like you suggested but the problem still persists .

Emmanuel

On 4/20/07, Ari P Seitsonen <ari.p.seitsonen at iki.fi> wrote:
>
> Dear Emmanuel,
>
>   I don't know whether this has anything to do with it, but using LMAX=P
> for Pt does _NOT_ sound like the first thing I would do... I guess that
> LMAX=D LOC=S might do better. Also neglecting the d in Cl might not be
> very accurate.
>
>   I usually use the algorithm 'LBFGS' for direct (i.e. when not
> simulated annealing) structural minimisation.
>
>     Greetings from Sunny Paris,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   IMPMC, CNRS & Université Pierre et Marie Curie
>   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
>
> On Fri, 20 Apr 2007, Emmanuel Baribefe Naziga wrote:
>
> > Dear  CPMD users,
> >
> > I am trying to do a geometry optimisation of cisplatin and for some
> > reason it is not converging, instead CPMD sees two molecules instead
> > of one. My input file is
> >
> > &INFO
> > Gas phase: geometry optimisation of cisplatin
> > &END
> >
> > &CPMD
> >  OPTIMIZE GEOMETRY XYZ
> >  CONVERGENCE ORBITALS
> >  1.0d-7
> >  CONVERGENCE GEOMETRY
> >  3.0d-4
> >  MAXSTEP
> >  2000
> > &END
> >
> > &SYSTEM
> >  ANGSTROM
> >  SYMMETRY
> >  0
> >  CELL
> >  15. 1. 1. 0. 0. 0.
> >  CUTOFF
> >  70.0
> > &END
> >
> > &ATOMS
> >
> > *H_MT_BLYP
> >   LMAX=S
> >   6
> >   2.354418516159      0.019093690440     -0.064243108034
> >   1.411824822426     -1.303389430046     -0.234962448478
> >   1.443768382072     -0.502316892147      1.187707781792
> >  -1.643410801888     -1.234962463379     -0.349684238434
> >  -2.232093095779     -0.069135926664      0.630641579628
> >  -0.998527586460     -1.013527393341      1.133388400078
> >
> > *Cl_MT_BLYP.psp KLEINMAN-BYLANDER
> >   LMAX=P
> >   2
> >  -1.733747005463      2.059042453766     -1.119829893112
> >   1.383087396622      2.222492933273     -1.282287359238
> >
> > *N_MT_BLYP KLEINMAN-BYLANDER
> >   LMAX=P
> >   2
> >   1.485479116440     -0.403016984463      0.193374127150
> >  -1.406602025032     -0.555594444275      0.344115614891
> >
> > *PT_MT_GIA_BLYP KLEINMAN-BYLANDER
> >   LMAX=P
> >   1
> >   -0.064197830856      0.781314134598     -0.438224017620
> > &END
> >
> > &DFT
> > NEWCODE
> > FUNCTIONAL BLYP
> > GC-CUTOFF
> > 0.1E-05
> >
> > I am using version 3.12 of CPMD. Any suggestions will be appreciated.
> > Thanks.
> >
> > Emmanuel.
> > _______________________________________________
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> >