> --- En date de?: Mar 10.1.12, Paolo Giannozzi <giannozz at democritos.it> a > ?crit?:
>> 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. Dear Paolo; How to do it in PW-scf (QE-4.3.2) ? I didn't find it in the INPUT-PW or somewhere else ! >The CP code can also do? this, by >the way, in addition to Car-Parrinello dynamics (which is a different? >kind of >dynamics) Best regards and thanks in advance ASH -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120111/51825d23/attachment.htm
