Molecular Dynamtic calculation problem
Posted: Mon Jul 27, 2009 10:13 pm
Dear all,
I am trying to do Car-Parrinello molecular dynamtic calculation. Can I use vasp to do Car-Parrinello molecular dynamtic calculation? If I can, what is the setting for IBRION ?
Any advice will be appreciated.
Tsang-Hsiu Wang
I am trying to do Car-Parrinello molecular dynamtic calculation. Can I use vasp to do Car-Parrinello molecular dynamtic calculation? If I can, what is the setting for IBRION ?
Any advice will be appreciated.
Tsang-Hsiu Wang