Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?
Samuel Andermatt
samuel.a... at student.ethz.ch
Thu Jun 25 07:29:01 UTC 2015
I don't think this temperature regime has been tested. You will have to try
it out what happens if you specify such conditions.
You will probably have to specify an electronic temperature in
FORCE_EVAL%DFT%SCF%SMEAR%ELECTRONIC_TEMPERATURE and the nuclei temperature
in MOTION%MD%TEMPERATURE.
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