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QE Maillist
QE Maillist
6:40 PM
users: Re: [QE-users] Phonon with SOC calculation in ver6.3 and older version
posted on January 07, 2022

2022/01/07 -- Paolo Giannozzi

 
 
3 hours later…
EspressoFinder
EspressoFinder
9:54 PM
1
Q: What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid?

Paulie BaoI understand that it's possible to calculate the Gibbs free energy of a system ab initio, see for example: How can we calculate the Gibbs free energy from first principles? I'm wondering how I can do it for a simple solid in Quantum ESPRESSO?

quantum-espresso electronic-structure thermodynamics software-input-file-request free-energy
 

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