[Pw_forum] Structural relaxation

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sun May 1 15:34:52 CEST 2005

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.


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