mattwa... at gmail.com
Fri Aug 30 17:50:04 UTC 2019
On Friday, August 30, 2019 at 5:53:15 PM UTC+1, simin pahlavi wrote:
> Dear CP2K usrs,
> I have some questions and I appreciate any help.
> 1- Is there a way so in md runs set the temperature of smearing to the
> spontaneous temperature of the system instead a fixed temperature via
No. You could code it, but I'm not sure what the point would be.
> 2- To perform only a Gamma points sampling is the following command is
> KPOINT 0 0 0 1
> SCHEME GAMMA
> FULL_GRID ON
Not sure, but you can just leave out the section. By default calculations
are gamma point only.
> 3- I could not understand why in dftb-md calculations some md steps is
> written in output more than once.
Can't say without more information.
> Thank you in advance,
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