The normal modes are computed in routine "dyndia.f90", that diagonalizes
the dynamical matrix
Paolo
On 20/01/2023 20:38, [email protected] wrote:
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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
