[CP2K-user] KPOINT-SMEARING

[simin pahlavi]

Thank you very much matthew,
about Q3. I apologize, it seems it was our mpi problem,
abuot Q1: you mean coding inside code or it is possible to code it in input?
Thanks again for your reply and help.
Regards, 
Simin

On Friday, August 30, 2019 at 6:53:15 PM UTC+2, 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
>
> 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
>
> 3- I could not understand why in dftb-md calculations some md steps is 
> written in output more than once.
> Thank you in advance,
> Simin
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190902/b1b3dce1/attachment.htm>