[CP2K-user] KPOINT-SMEARING

Matt W 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 
> ELECTRONIC_TEMPERATURE
>

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 
> correct:
>     &KPOINTS
>       KPOINT 0 0 0 1
>       SCHEME GAMMA
>       FULL_GRID ON
>     &END
>
>
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,
> Simin
>
>
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