[Pw_forum] MD calculation, and Conjugate Gradient?

[Abdeslam Houari]

> --- En date de : Mar 10.1.12, Paolo Giannozzi <giannozz at democritos.it> a écrit :

>> 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

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