Problem CELL_OPT

carlo antonio pignedoli c.pig... at
Tue Jun 13 07:35:57 UTC 2017

Dear all I have a problem with CELL_OPT
I am using cp2k 5.0 svn 17619.

If I do


i have in the output that Max grad is always 0.001
but the atoms are not moving and the job runs forever.

If I do

in the several .out files of the geometry optimization steps
I see that Max gradient converges to my requested threshold 0.0001

but in cp2k.out I have Max Gradinet 0.001 and the job never stops.

Also, I would like to avoid having a .restart and a .out and a .wfn saved
for each step of the CELL_OPT
but what I specified in the cp2k.inp seems not effective.

Can you help me?

Kind regards

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