[Pw_forum] MD calculation, and Conjugate Gradient?

[Yunpeng Wang]

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 LaboratoryUniversity of Bejaia-06000. Algeria.E-mail: abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.frhttps://sites.google.com/site/houariabdeslam/homepagePhone: +213 34 21 53 04Fax: +213 34 21 59 86Cell phone: +213 551 36 29 01 (emergency only !!)========================================

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