[Pw_forum] MD calculation, and Conjugate Gradient?

[Paolo Giannozzi]

On Jan 10, 2012, at 17:48 , Abdeslam Houari wrote:

> [...] they specify "conjugate gradient" as a type of run of the  
> molecular dynamics !!!

you can perform molecular dynamics, using a conjugate-gradient  
algorithm to
solve the electronic problem at each step. The CP code can also do  
this, by
the way, in addition to Car-Parrinello dynamics (which is a different  
kind of
dynamics)

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222