[CPMD-list] unknown error message

[Jin Zhao]

Dear Axel,

       I have tried to use LANCZOS to optimize the wavefunction. And
increase the TESR to 2 and 4. The input file is in the attachment. But
still doesn't converge after 300 circles. During the process the DETOT
almost decrease to mangitude 1e-5, but after that it increase to 1e-0
again. Can you give more suggestions? Thank you very much.

Best
Jin

On Thu, 17 Feb 2005 14:41:23 -0500, Zhenyu LI <zhenyu.li at gmail.com> wrote:
> 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> _______________________________________________
> > JZ> CPMD-list mailing list
> > JZ> CPMD-list at cpmd.org
> > JZ> http://cpmd.org/mailman/listinfo/cpmd-list
> >
> > --
> >
> > =======================================================================
> > 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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