[QE-users] Formation energy at finite temperatures

[mac254 at centrum.sk]

Dear all,I have calculated the formation energy of YB4 as the difference of the final energies from the vc-relax calculations. If I understand correctly, the obtained values are for T=0 K.Is there a way to calculated the formation energy at finite temperatures, e.g. 300 K, 600 K, 900 K? In the input file description, I have found the ion_temperature parameter, however if I understand correctly, is it for the molecular dynamic calculation, thus the vc-relax will not take into account. Thank you Marek VidisFaculty of Mathematics, Physics and InformaticsComenius University in Bratislava, Slovakia
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