units for thermodynamic data in THERMO.OUT

Elk Users
  • Vitaliy Romaka

    Vitaliy Romaka - 2013-06-11

    Hello everybody
    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?)?

    • Sean

      Sean - 2013-06-25

      How are you doing thermodynamic calculations? I don't see these in the Elk manual.

  • Markus

    Markus - 2013-06-13


    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.


  • hamza

    hamza - 2013-06-25

    Hello everybody
    in THERMO.OUT the heat capacity = 1,01579E-7; how value equal in KB/atom,-in FCC structure-


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