[Pw_forum] Error during CP calculations

[Axel Kohlmeyer]

On Wed, 20 Jul 2005, Sergey Lisenkov wrote:

SL> 
SL> Dear Espresso users and authors,

dear sergey,

please always state which version of espresso you are using.

SL> 
SL> I try to run cp.x code but I got the next message:
SL> 
SL> ....
SL>  iprsta =  1
SL> 
SL>  
SL>  unit vectors of full simulation cell
SL>  in real space:                         in reciprocal space:
SL>    58.5815    0.0000    0.0000              1.0000    0.0000    0.0000
SL>     0.0000   33.0891    0.0000              0.0000    1.7704    0.0000
SL>     0.0000    0.0000   33.0891              0.0000    0.0000    1.7704
SL> 
SL>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
SL>      from set_fft_para : error #     64512
SL>      ncplanex too small
SL>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
SL> 
SL>      stopping ...
SL> 
SL> It seems I have to increase the parameter 'ncplanex'. What is preffered value?

how about 65000?

seems like you need at least 64512... ;-)
hope, you have a machine able to handle such a big job
and don't run into other internal limitations.

good luck,
	axel.


SL> 
SL>  Thanks,
SL>    Sergey
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SL> 
SL> 

-- 

=======================================================================
Dr. 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/
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If you make something idiot-proof, the universe creates a better idiot.