[CPMD-list] no convergenc for wavefunctions optimization

[Axel Kohlmeyer]

2008/3/6  <kdong_bj at sina.com>:
> Dear Every cpmd user,
>
> My system did not reache the convergence afer I had attempted to modify
> several parameter, for example, the cutoff (from 60 to 100), timestep (5 and
> 10), maxstep (100 from to 400)
>
> etc. My pseudopotential is Troullier-Martins, for example, C_MT_BLYP,
> H_MT_BLYP, F_MT_BLYP, P_MT_BLYP.
>
> My partial input is as follows,
>
> &CPMD
> OPTIMIZE WAVEFUNCTION
> PCG MINIMIZE
> TIMESTEP
> 10
> CONVERGENCE ORBITALS
> 5.0d-6
> RHOOUT
> ELECTROSTATIC POTENTIAL
> ELF
> EMASS
> 600
> MAXSTEP
> 400
> &END
>
> &DFT
> NEWCODE
> FUNCTIONAL BLYP
> &END
>
> &SYSTEM
> ANGSTROM
> SYMMETRY
> 1
> CELL
> 13.350 1.0 1.0 0 0 0
> CUTOFF
> 100.0
> &END
>
> ....................
>
> The last two lines in my output are as follows,
> .................
>
> LINE SEARCH : LAMBDA=.102     PREDICTED ENERGY = -3203.446690004
>  399  7.504E-04   1.807E-06   -3203.446691   -5.417E-06     86.96
>  LINE SEARCH : LAMBDA=.103     PREDICTED ENERGY = -3203.446695343
>  400  7.371E-04   1.790E-06   -3203.446696   -5.321E-06     87.94
>
> .................
>
> I don't know the reason, who can give me some suggestions?

- unphysical input coordinates
- error in the part of the input that is not shown

axel.

>
> Best Regards
>
> k.dong.
>
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.