Dear PWSCF community, I have a simple question whether the variable-cell metadynamics is implemented in the PWSCF code. I have head a look on the manual and on the mailing list, and all what I found was that now metadynamics is handled by the external routines of the Plumed package.
It would be helpful if you could point me towards a manual or any kind of description regarding how one can perform variable cell metadynamics simulations either with stand-alone PWSCF or with PWSCF combined with Plumed or some similar open-source metaMD driver. By looking at the manual of Plumed I am afraid that such thing is not possible because there are no collective variables implemented for this purpose. Any hints/comments are welcome. Best regards, Janos Kiss. ========================================== Dr. Janos Kiss e-mail: kissi at uni-mainz.de Johannes Gutenberg-Universitaet Institut f. Anorg. u. Analyt. Chemie AK Prof. Dr. Claudia Felser Staudinger Weg 9 / Raum 01-230 55128 Mainz/ Germany Phone: +49-(0)6131-39-22703 Fax: +49-(0)6131-39-26267 Web: http://www.superconductivity.de/ =========================================
