[CP2K-user] [CP2K:13276] run geo-opt by gpaw

[shixun sun]

Dear cp2k community,
  I thought maybe I‘ve added a 15Å vacuum of the slab to absorb the h2o
molecule. and that makes it hard to converge. BUT I am not sure.  Do I need
to fix my vacuum layer or something else?  Sincerely looking for your help
best wishes
sun shixun

shixun sun <suns... at gmail.com> 于2020年5月11日周一 下午3:06写道：

> 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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