Page 1 of 1

Configurational Entropy in standard relaxation

Posted: Mon Jul 10, 2023 6:32 pm
by prince_sharma
Dear Admin,
As a result of a dft calculation using vasp, we get a typical result (see attachment) as shown.

My question is weather the TOTEN includes configurational entropy?
exactly which entropy is vasp talking about?

Thanks

Re: Configurational Entropy in standard relaxation

Posted: Tue Jul 11, 2023 3:53 pm
by jonathan_lahnsteiner2
Dear prince_sharma,

The TOTEN output in vasp contains the entropy arising due to
the electrons. There is no ionic entropy included.

With kind regards

Jonathan