Plot vibrational density of states

Queries about input and output files, running specific calculations, etc.


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masobhy
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Plot vibrational density of states

#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
Last edited by masobhy on Tue Jun 07, 2005 3:09 am, edited 1 time in total.

admin
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Plot vibrational density of states

#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)
Last edited by admin on Mon Jun 13, 2005 9:11 am, edited 1 time in total.

aarondesk
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Plot vibrational density of states

#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
Last edited by aarondesk on Fri Jun 17, 2005 6:28 pm, edited 1 time in total.

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