I found a tool by Andrei Postnikov which fits to the Murnaghan equation of state:
http://www.home.uni-osnabrueck.de/apostnik/download.html File mur_fit.f<http://www.home.uni-osnabrueck.de/apostnik/Software/mur_fit.f> But first impression is that it gives seriously wrong results... Ruslan 2010/6/13 Руслан Жачук <[email protected]> > Dear Siesta users, > > does anybody has an utility to share > which takes Ei(ai) as input and performs fitting to Murnaghan equation of > state E(V) and reports E0, a0, B0? > > Regards > Ruslan > > >
