[CPMD-list] unknown error message

[Jin Zhao]

     Thank you very much! The attached file is my origin input file
and I'll try to use the method you suggest. Thanks again!


On Thu, 17 Feb 2005 09:09:24 +0100, Axel Kohlmeyer
<axel.kohlmeyer at theochem.ruhr-uni-bochum.de> wrote:
> 
> >>> "JZ" == Jin Zhao <zhaojin4576 at gmail.com> writes:
> 
> JZ> Dear All,
> 
> dear jin zhao,
> 
> JZ>       I'm trying to do a calculation of TiO2 using CPMD3.7. And it
> 
> please try to update to CPMD v3.9.1 (or at least v3.7.2).
> 
> JZ> doesn't converge for more than 600 circles. So I added the keyword:
> JZ> PCG MINIMIZE, this time I got an error message like:
> 
> please note, that direct minimization for k-points does work as well
> with CPMD as for gamma point calculations. lanczos diagonalization is
> a slower, but more reliable alternative.
> 
> JZ>  ****************************************************************
> 
> JZ>  CPU TIME FOR WAVEFUNCTION INITIALIZATION:          41.82 SECONDS
> JZ>  ***    RWFOPT| THE NEW SIZE OF THE PROGRAM IS  123744 kBYTES ***
> JZ>  EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
> 
> since you are using k-points, you probably have a small cell,
> so please have a look at the TESR parameter. for a small cell
> it should be raised, (or RAGGIO lowered,) or else the ewald sum
> will not be fully converged.
> 
> JZ>  STOPGM! STACK OF MAIN CALLS:
> JZ>  STOPGM! CALL     K_FORC
> JZ>  STOPGM! CALL     K_PCGR
> 
> JZ>  PROGRAM STOPS IN SUBROUTINE k_pcgrad| Line Search not implemented yet
> JZ> ************************************************************************
> 
> JZ> I'm a rather beginner of CPMD. I really appreciate for any suggestions.
> 
> 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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