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Molecular Dynamtic calculation problem

Posted: Mon Jul 27, 2009 10:13 pm
by tsanghsiu
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

Molecular Dynamtic calculation problem

Posted: Wed Jul 29, 2009 2:33 pm
by pkroll
Why don't you consult the VASP manual for this question?
It's all explained there .... (even the fact, that technically you do not perform CPMD with VASP)