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
2- To perform only a Gamma points sampling is the following command is
KPOINT 0 0 0 1
3- I could not understand why in dftb-md calculations some md steps is
written in output more than once.
Thank you in advance,
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