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
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tsanghsiu
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Molecular Dynamtic calculation problem
Last edited by tsanghsiu on Mon Jul 27, 2009 10:13 pm, edited 1 time in total.
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pkroll
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Molecular Dynamtic calculation problem
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)
It's all explained there .... (even the fact, that technically you do not perform CPMD with VASP)
Last edited by pkroll on Wed Jul 29, 2009 2:33 pm, edited 1 time in total.