[QE-users] how to use pp.x for entropy

nanditha sing nandis_86 at yahoo.com
Fri May 8 21:15:37 CEST 2020


Hello quantum espresso users.
I need to calculate the temperature dependent electronic Helmholtz free energy using quantum espresso (i.e. E_el - TS). I found several old posts in QE_forum and several papers claims that it is possible with QE. But I could not find any clear approach which gives the correct procedure for this.
https://lists.quantum-espresso.org/pipermail/users/2017-November/039809.htmlhttps://lists.quantum-espresso.org/pipermail/users/2017-September/039313.html
https://arxiv.org/pdf/1412.7021.pdf
I appreciate very much if someone can give any positive comment on this.Thank youN.SinghUOC
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