Plot vibrational density of states

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masobhy · #1 Post by **masobhy** » Tue Jun 07, 2005 3:09 am

Hello,
I am wondering if you recommend a code or a script that can plot the vibrational density of states from the frequencies in the OUTCAR file of VASP. I have the frequencies from the OUTCAR put I want to construct a grid to plot the vibrational density of states

Thank you so much for your help.
Best Regards,

email
samehx78@yahoo.com

#2 Post by **admin** » Mon Jun 13, 2005 9:11 am

I recommend to do the following (as suggested eg by Peter Feibelman, Fig 4 in PRB 67, 035420 (2003):
set the intensities of the calculated frequencies 1, fold them with a broadening function, eg. a Gaussian and sum up the resulting intensities)

aarondesk · #3 Post by **aarondesk** » Fri Jun 17, 2005 6:28 pm

I'm sorry, but just to clarify.

In this method, are you just taking the calculated frequencies, setting intensity to 1 and half-width to 20 cm-1, then plotting all frequencies (with intensity and width) on one plot?

Is there a theoretical justification for this?

Also, in the paper you mentioned, what was the reason for quartic and cubic fits of the plots?

Thank you,

Aaron