Finite-electronic-temperature DFT study
M. Brehm
brehmin... at googlemail.com
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
file.
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