simin pahlavi simin.... at gmail.com
Mon Sep 2 09:35:35 UTC 2019

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.

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 
> 2- To perform  only a Gamma points sampling is the following command is 
> correct:
>     &KPOINTS
>       KPOINT 0 0 0 1
>       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
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