Why can't cell optimization converge?

Enlong Liu liuen... at gmail.com
Mon Mar 3 11:03:06 UTC 2014


I am practicing CP2K by doing cell optimization and geometry optimization 
to CNT. In the cell_opt, I choose 'DIRECT_CELL_OPT*: Performs a geometry 
and cell optimization at the same time. The stress tensor is computed at 
every step* '. And the max SCF iteration is 1000. However, every time I run 
the program, the program always used all 1000 iteration to get the result, 
which in my opinion, means the result does not converge. It seems like for 
every step, the threshold for energy is satisfied but between steps the 
threshold for geometry can not be satisfied. Could you help me to solve 
this issue?

PS: the input file is in the attachment in the reply below. Sorry for the 

Thanks a lot for your help!

Best regards,
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