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