Dear colleagues,
Im trying to calculate the RamanIR part manually using Matlab. Im 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 Im 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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