[Pw_forum] Error during CP calculations

Sergey Lisenkov proffess at yandex.ru
Wed Jul 20 19:42:48 CEST 2005


Dear Espresso users and authors,

I try to run cp.x code but I got the next message:

....
 iprsta =  1

 
 unit vectors of full simulation cell
 in real space:                         in reciprocal space:
   58.5815    0.0000    0.0000              1.0000    0.0000    0.0000
    0.0000   33.0891    0.0000              0.0000    1.7704    0.0000
    0.0000    0.0000   33.0891              0.0000    0.0000    1.7704

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from set_fft_para : error #     64512
     ncplanex too small
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

It seems I have to increase the parameter 'ncplanex'. What is preffered value?

 Thanks,
   Sergey



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