[CP2K-user] KPOINT-SMEARING

simin pahlavi simin.... at gmail.com
Fri Aug 30 16:53:15 UTC 2019


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

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