[CPMD-list] surface GaAs

[Ari.P.Seitsonen at iki.fi]

Dear Carlos,

  To converge the wave functions the program should never need more
than one thousand iterations, and usually it is more of the order of
tens, in some cases 100-200. Is your system maybe metallic? Or have
you tried with the conjugate gradients?

    Greetings from the Sunny Zurich,

       apsi

> hello all,
> 
> I trying of optimze the GaAs(110) surface. I used the keymord SURFACE,part
> of input file is:
> 
> &CPMD 
> OPTIMIZE GEOMETRY
> CONVERGENCE
> 1.E-5 1.E-4
> PRINT ON COORDINATES
> 2000
> &END
> &SYSTEM
> SYMMETRY
> 0
> CELL
> 7.987563  1.4142135  1.75 0.0 0.0 0.0
> ANGSTROM
> CUTOFF
> 8.
> SURFACE
> &END
> &ATOMS
> *GA_SGS KLEINMAN-BYLANDER
> LMAX=P
> 
> and the convergence is nota allowed:
> 
> 1734  5.197E-04   2.804E-05    -283.528555   -1.095E-05      3.54
> 1735  9.953E-04   5.188E-05    -283.528544    1.154E-05      3.56
> 1736  2.434E-04   1.421E-05    -283.528538    6.260E-06      3.74
> 1737  2.287E-04   1.396E-05    -283.528528    9.860E-06      3.69
> 1738  2.574E-04   1.482E-05    -283.528521    6.811E-06      3.64
> 1739  3.178E-04   1.660E-05    -283.528516    4.883E-06      3.63
>  ODIIS| Insufficient progress; reset!
> 1740  3.818E-04   1.907E-05    -283.528494    2.226E-05      3.32
> 1741  2.434E-04   1.425E-05    -283.528542   -4.818E-05      3.27
> 1742  4.322E-04   2.173E-05    -283.528406    1.355E-04      3.46
> 1743  2.029E-04   1.053E-05    -283.528554   -1.473E-04      3.43
> 1744  7.680E-05   4.076E-06    -283.528521    3.293E-05      3.49
> 1745  8.463E-05   3.239E-06    -283.528517    3.959E-06      3.51
> 
> help please, what`s the problem?
> 
> thanks 
> 
> 
> Carlos
> 
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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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