[Pw_forum] MD calculation, and Conjugate Gradient?
Abdeslam Houari
habdslam at yahoo.fr
Tue Jan 10 15:32:52 CET 2012
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
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Abdesalem HOUARI
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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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