[QE-users] Where and how the "eigendisplacements z" is calculated?

[xin.jin at mail.com]

Dear colleagues, 

 

 

I’m trying to calculate the RamanIR part manually using Matlab. I’m blocked
by the z(3*nat,3*nat). 

 

Can I get the “z” from the *.dyn file (or somewhere else) directly, or do I
need additional arrangements for calculation?

 

I see in “dynamt_sub.90,” the description  of the subroutine “RamanIR (nat,
omega, w2, z, zstar, eps0, dchi_dtau)” right there: “on input: z =
eigendisplacements (normalized as <z|M|z>).” I know what this normalization
is, but I’m still confused about how and where this eigendisplacement “z” is
calculated in PHonon.

 

This question may sound fundamental and dumb, but I would greatly appreciate
it if someone could explain it a bit more to me.

 

 

Best regards,

 

Xin Jin

 

Ph.D. in Energy Science and Materials

 

Postdoctoral Researcher

Institut National de la Recherche Scientifique

- Énergie, Matériaux et Télécommunications (INRS-EMT)

Address: 1650, Boulevard Lionel Boulet, Varennes, Quebec J3X 1P7, Canada

 

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