[QE-users] Raman intensities in quantum espresso

[Paolo Giannozzi]

If Raman coefficients are correctly computed, there will be a column
labelled "Raman" and one "depol.fact" (depolarization factor) in the output
of dynmat.x. You can plot it the way you prefer. Note that the calculation
of  Raman cross sections was disabled in example15.

Paolo

On Fri, Jun 4, 2021 at 9:17 PM Banhi Chatterjee <Banhi.Chatterjee at ijs.si>
wrote:

> Dear users,
>
> I have calculated the normal modes around Gamma point of a compound using
> ph.x.
>
> All my modes are Raman active. I have followed example15 in the tutorials
> of the
>
> release q-e-qe-6.7MaX-Release.tar.gz.
>
> After completing the phonon calculations I run dynmat.x.
>
> Then I extract and plot the Raman frequecies and intensities
>
> using the following two commands.
>
> awk ‘NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}’ si.dm.out >
> plotdata_si.dat
>
> plot ‘plotdata_si.dat’ u ($2):($3) title ‘ si-RAMAN’ w i lw 2
>
> I want to clarify if this is the correct way to extract the Raman
> intensities. If not,
>
> where can I find how to do this in an appropriate way.
>
> Thanking you,
>
> Banhi Chatterjee
> --
> Dr. Banhi Chatterjee
> Post-doctoral researcher
> Jozef stefan Institute, Ljubljana, Slovenia
> e-mail: Banhi.Chatterjee at ijs.si
>         banhiphy at gmail.com
> _______________________________________________
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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