[CPMD-list] unknown error message

[Abraham Alaka]

What was your input file?

Your TESR (EWALD SUM) value should probably be higher
than 1 (In the &SYSTEM section).

As a beginner you'll find this helpful: 

http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-tutor/index.html

Also try www.cpmd.org for the online manual.

The latest version of cpmd is version 3.9


 --- Jin Zhao <zhaojin4576 at gmail.com> wrote: 
> Dear All,
>       I'm trying to do a calculation of TiO2 using
> CPMD3.7. And it
> doesn't converge for more than 600 circles. So I
> added the keyword:
> PCG MINIMIZE, this time I got an error message like:
> 
>
****************************************************************
> 
>  CPU TIME FOR WAVEFUNCTION INITIALIZATION:         
> 41.82 SECONDS
>  ***    RWFOPT| THE NEW SIZE OF THE PROGRAM IS 
> 123744 kBYTES ***
>  EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
>  STOPGM! STACK OF MAIN CALLS:
>  STOPGM! CALL     K_FORC
>  STOPGM! CALL     K_PCGR
> 
> 
>  PROGRAM STOPS IN SUBROUTINE k_pcgrad| Line Search
> not implemented yet
>
************************************************************************
> 
> I'm a rather beginner of CPMD. I really appreciate
> for any suggestions.
> 
> Best
> Jin Zhao
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>  


	
	
		
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