[CPMD-list] geometry optimization

[gte835g at mail.gatech.edu]

Dear Ari,
  
Thanks for the clarification. Is there any other optimization options for 
atomic positions? 

Xia

Quoting Ari.P.Seitsonen at iki.fi:

> 
> Dear Xia,
> 
>   In bulk Al there are no free parameters (except the lattice
> constant) to be optimised, thus there's nothing which could change in
> the atomic coordinates.
> 
>     Greetings from Ascona/CPMD2003 meeting,
> 
>        apsi
> 
> > I am working on the geometry optimization of some metal and metal oxides 
> > crystals. I modified Al001geo.inp in the cpmd-test package, which is about
> 001 
> > plane calculation, to do bulk Al calculation. The input file is as follows.
> 
> > However, I got the optimized geometry exactly the same as the initial
> guess, no 
> > matter how tight convergence I chose and what initial guess is. 
> > 
> > I am very appreciated if someone helps me out.
> > 
> > Best,
> > 
> > Xia Lu
> > 
> > 
> > &CPMD
> >     oPTIMIZE WAVEFUNCTIONS
> >     OPTIMIZE GEOMETRY
> >     UNIT HESSIAN
> >     BFGS
> >     rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST
> >     FREE ENERGY FUNCTIONAL
> >     LANCZOS DIAGONALISATION 
> >     LANCZOS PARAMETERS
> >       1   6 10   1.D-18
> >     TROTTER FACTOR
> >       0.001
> >     BOGOLIUBOV CORRECTION OFF 
> >     GRAM-SCHMIDT ORTHOGONALISATION
> >     CONVERGENCE
> >       1.D-4  5.D-4
> >     MAXSTEP
> >       500
> >     BROYDEN MIXING
> >       0.15 200   0.01  0   8
> >     ALEXANDER MIXING
> >       1.1
> >     ELECTRON TEMPERATURE
> >       1000.
> >     COMPRESS WRITE32
> >     STRUCTURE BONDS
> >  &END
> > 
> >  &SYSTEM
> >    POINT GROUP
> >     AUTO
> >    SYMMETRY
> >     1
> >    CELL
> >     4.0494    1.0    1.0   0.0 0.0 0.0   
> >    CUTOFF
> >     15.000
> >    ANGSTROMS
> >    STATES
> >     16
> >    SCALE
> >    TESR
> >      3
> >    KPOINTS MONKHORST-PACK fULL
> >    8  8  1   
> >  &END
> > 
> >  &ATOMS
> > *AL_SGS KLEINMAN-BYLANDER
> >    LMAX=D
> >    4  
> >    0    0    0 
> >    1/2 1/2   0 
> >    0   1/2   1/2  
> >    1/2  0    1/2   
> >  &END
> > 
> >  &BASIS
> >      PSEUDO AO 2
> >       0  1   
> >  &END
> >  &DFT
> >    NEWCODE
> >  &END
> >   
> > 
> > -- 
> > 
> > 
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list
> > 
> 
> -- 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>  Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
>  Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich
> (UniZh)
>  Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
>  Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland
> 


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