Thank you very much Paolo. It helps a lot. Best regards, Xin
-----Original Message----- From: Paolo Giannozzi <[email protected]> Sent: January 21, 2023 05:26 To: Quantum ESPRESSO users Forum <[email protected]> Cc: [email protected] Subject: Re: [QE-users] Where and how the "eigendisplacements z" is calculated? 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 > > > _______________________________________________ > 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 -- 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
