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1.22 How do I calculate the electronic heat capacity of a metal?

Use what='scf_dos'. See example18. In the metallic case in addition to a plot of the density of states this option produces also a plot of the electronic energy, free energy, entropy, heat capacity, and chemical potential in the standard temperature range ( T = 1 K - T = 800 K) or in the range requested in input. These quantities are found in the file called by default output_eltherm.ps, a name that can be changed in the THERMO_PW input. Please be careful with the value of deltae or the electronic thermodynamic properties could be wrong at low temperatures.


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2024-09-24