[CPMD-list] problem with geometry optimisation

[Ari P Seitsonen]

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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