[QE-users] Potential energy estimation and thermodynamic integration in Quantum Espresso

[mkondrin at hppi.troitsk.ru]

Dear developers and users,

How the potential energy of ions can be estimated in Quantum Espresso? This 
value is used in calculation of ion dynamics in molecular dynamic 
simulation using cp.x program or in the interface to i-PI software. In the 
later case the QE source code is patched, however the i-PI software uses 
the potential energy output from pw.x. The question is can I use unpatched 
pw.x code to deduce the potential energy of the certain configuration of 
atoms? The question is how much of total energy the potential energy 
consist?

Sincerely yours, 
M. V. Kondrin