After completing thermodynamic calculations the THERMO.OUT file is created and it contains different type of energies + entropy + Cp.
The question is - in what units all these data are presented?
I think - Ha / unit cell (except Cp), am I right, or they are in Ha/atom (or mole?)?
How are you doing thermodynamic calculations? I don't see these in the Elk manual.
it is Ha / unit cell. The heat capacity is Ha / K / unit cell. You can check the latter by comparing the high temperature limit with the Dulong-Petit value.
in THERMO.OUT the heat capacity = 1,01579E-7; how value equal in KB/atom,-in FCC structure-
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