[Pw_forum] quantum-volume based NPT sim. of finite systems

[Ganesh, Panchapakesan]

DearAll,

Is the quantum-volume based NPT simulation of nanoparticles coded in the latest versions of quantum espresso, and if so, what part of the source code (I guess it is 'CP') and input parameters are relevant to turn on this feature?   This is the paper I have in mind (PRL 94, 145501 (2005), DOI: 10.1103/PhysRevLett.94.145501) where calculations were done in espresso.

Thank you.

Sincerely,
P. Ganesh



=========================================================
P. Ganesh, Ph.D.,
R&D Staff Member
Center for Nanophase Materials Sciences Division
Oak Ridge National Laboratory

One Bethel Valley Road
PO Box 2008, MS-6494
Oak Ridge, TN 37831-6494
USA

Phone: +1-865-574-1999
FAX:+1-865-574-1753

Email: ganeshp at ornl.gov<http://ornl.gov>
http://cnms.ornl.gov/contact_us/GANESH_Panchapakesan.pdf
=========================================================