[CPMD-list] unknown error message

[Zhenyu LI]

Dear Axel,

I find that both LANCZOS and DAVIDSON are difficult to converge when
some unoccupied states are included. (At least for some metal clusters
in big supercell, according to my experience) Do you have any comment
on this point?

Thanks, 


On Thu, 17 Feb 2005 09:09:24 +0100, Axel Kohlmeyer
<axel.kohlmeyer at theochem.ruhr-uni-bochum.de> wrote:
> 
> well, the program already gave you one: PCG MINIMIZE is not
> implemented for k-points. so you have to use some other scheme
> to optimize your wavefunction, e.g. PGC (without MINIMIZE),
> ODIIS, or - as suggested above - lanczos.
> 
> best regards,
>      axel kohlmeyer.
> 
> JZ> Best
> JZ> Jin Zhao
> JZ> _______________________________________________
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> 
> --
> 
> =======================================================================
> Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
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