Hi Marcos, > What sort of algorithm is used for the vc-relax? For vc-relax calculations INPUT_PW states that there are 2 possible dynamics you can use:
1) 'damp-pr': damped (Beeman) dynamics of the Parrinello-Raman extended lagrangian 2) 'damp-w': damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian > is it some sort of md algorithm? Yes, I think so. You can read more in Marx & Hutter's textbook (see www.cpmd.org). For more references see refman.tex in /Doc. Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
