[Pw_forum] MD calculation, and Conjugate Gradient?

[Abdeslam Houari]

I understand ... may be I was deceived by another ab inito code (without citing the name) where they specify "conjugate gradient" as a type of run of the molecular dynamics !!!  
Thanks a lot Y.P

--- En date de : Mar 10.1.12, Yunpeng Wang <yunpengwang at live.com> a écrit :

De: Yunpeng Wang <yunpengwang at live.com>
Objet: Re: [Pw_forum] MD calculation, and Conjugate Gradient?
À: pw_forum at pwscf.org
Date: Mardi 10 janvier 2012, 15h37





Meaning of MD is to follow the Newton equation with the total energy (kinetic energy plus interaction energy). However, the CG method is used to find the minimum interaction energy and kinetic energy makes no sense in CG method.

YP

Date: Tue, 10 Jan 2012 14:32:52 +0000
From: habdslam at yahoo.fr
To: pw_forum at pwscf.org
Subject: [Pw_forum] MD calculation, and Conjugate Gradient?

Dear QE developers and users; 
I'm using QE-4.3.2 and I wanna do Molecular Dynamics calculations, with Conjugate Gradient scheme... When looking to PWscf documentation (INPUT_PW) I find only the "verlet" and "langevin" algorithm for "calculation=md" !! I wanna be sure if the conjugate gradient is included (possible) or not? 

Thanks in advance
Best regards    

=======================================
Abdesalem HOUARI
-------------------------------------------------------------------------------------------
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
Phone: +213 34 21 53 04
Fax: +213 34 21 59 86
Cell phone: +213 551 36 29 01 (emergency only !!)
========================================

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