[CPMD-list] geometry optimization

[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
>   
> 
> -- 
> 
> 
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> 

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 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)
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