How to set smass parameter when doing MD calculation

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fanghz · #1 Post by **fanghz** » Fri Apr 02, 2010 2:41 am

I know this is an old topic, but is there any improvement in the newest vasp.5.2 version about the rules of setting the smass keyword?

The vasp manual says for liquids something like 'phonon'-frequencies might be obtained from the spectrum of the velocity auto-correlation function (VACF). I have got the VACF spectrum, but how can I get the thing like 'phonon'-frequencies ?

#2 Post by **admin** » Fri Apr 02, 2010 8:20 am

the use of SMASS has not been changed in vasp.5.2.
the vibrational spectrum can be obtained via FT from the velocity autocorrelation function
[ Edited Fri Apr 02 2010, 10:32AM ]

fanghz · #3 Post by **fanghz** » Fri Apr 02, 2010 8:30 am

Well, how about the second question?? somebody has got to help me.

The vasp manual says for liquids something like 'phonon'-frequencies might be obtained from the spectrum of the velocity auto-correlation function (VACF). I have got the VACF spectrum, but how can I get the thing like 'phonon'-frequencies ?

<span class='smallblacktext'>[ Edited Fri Apr 02 2010, 10:31AM ]</span>