Finite-electronic-temperature DFT study

M. Brehm brehmin... at
Thu Apr 30 12:55:25 UTC 2015

As far as I understand, electronic smearing and finite electronic 
temperature is often used just to reach convergence of the wave function at 
all. In these cases, it is desirable to extrapolate back to zero electronic 
temperature. If I remember it right, CP2k writes the contribution from the 
smearing to the electronic energy to the log file at some point 
("electronic entropic energy", or something like this) before it performs 
the extrapolation. So you should be able to read this value from the log 
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