[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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