[CP2K-user] run geo-opt by gpaw

[shixun sun]

Dear cp2k community,
  I was trying to run a geo-opt for a slab model of graphene(with a single 
water molecule on it) using GPAW method, but It seems something wrong with 
the output file. there isn't any force in the output file, and the SCF 
seems always not converge. I notice I set the "numerous outer SCF loop", 
100, but it seems it's not the domain reason. I use 16 cores to run this, 
But after 1 hour later, there isn't any XYZ file be outputted. 
Can anyone please help me. Any help will be highly appreciated. 
best
sun shixun                                                       
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