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</o:shapelayout></xml><![endif]--></head><body lang=EN-CA link="#0563C1" vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear colleagues, <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’m trying to calculate the RamanIR part manually using Matlab. I’m blocked by the z(3*nat,3*nat). <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Can I get the “z” from the *.dyn file (or somewhere else) directly, or do I need additional arrangements for calculation?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>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.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>This question may sound fundamental and dumb, but I would greatly appreciate it if someone could explain it a bit more to me.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US>Xin Jin<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US>Ph.D. in Energy Science and Materials<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>Postdoctoral Researcher<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>Institut National de la Recherche Scientifique<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>- Énergie, Matériaux et Télécommunications (INRS-EMT)<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>Address: 1650, Boulevard Lionel Boulet, Varennes, <span style='color:black;background:white'>Quebec</span> J3X 1P7, <span style='color:black;background:white'>Canada</span><o:p></o:p></span></p></div><p class=MsoNormal><span lang=FR-CA><o:p> </o:p></span></p></div></body></html>