[CPMD-list] Warning message in LSD calculation

[Bernd Kallies]

On Fri, 2005-05-27 at 10:20, Hong Won Keon wrote:
> Dear CPMD-lists,
> 
>  
> 
> I’m calculating C atom’s lowest energy with LSD calculation
> 
> I’ve faced two problems.
> 
> One is the warning message like this “!!WARNING FROM DETDOF : WHY IS
> GRIB LESS THAN UNITY!!”
> 
> What’s wrong with this? And Is it a big problem? I mean, does it
> affect the result seriously?
> 
>  
> 
> Two is for Carbon the orbital doesn’t converge to 10-6, it takes long.
> How can I manage to do this? 

I have good experience with the following WF optimization protocol

&CPMD
  LSD
  OPTIMIZE WAVEFUNCTION
  LANCZOS DIAGONALISATION RESET=2
  ODIIS NO_RESET=30
  5
  CONVERGENCE ORBITALS
  1.0e-6
  ISOLATED MOLECULE
&END


> Is it ok to lessen the convergence criteria to 10-4? 
> 
> Or are there any other methods?
> 
>  
> 
> Thanks in advance,
> 
>  
> 
> HONG W.K. 
> 
>  
> 
> 
> 
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-- 
Dr. Bernd Kallies
Konrad-Zuse-Zentrum für Informationstechnik Berlin
Takustr. 7
14195 Berlin
Tel: +49-30-84185-270
Fax: +49-30-84185-311
e-mail: kallies at zib.de