Can CP2K be used in finite electronic temperature DFT-MD calculation? if can, how to use?

Matt W MattWa... at
Thu Jun 25 10:05:34 UTC 2015


we've run some MD with metallic systems at ~10-20,000K electronic 
temperature, and everything seemed to work fine (this isn't actually that 
massive an energy, exciting into orbitals 2-3 eV above the fermi energy, in 
some senses). Check for warnings that you don't have enough orbitals for 
the smearing to work properly. We only ran at normal nuclear temperatures.


On Thursday, June 25, 2015 at 8:29:36 AM UTC+1, Samuel Andermatt wrote:
> If you go to very high temperatures you might need large bass_sets.
> On Thursday, June 25, 2015 at 3:41:51 AM UTC+2, jia... at wrote:
>> may the electronic temperature reach to 10000 K?
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