I believe this got fixed in 5, please use 5, or change according to what 5 has.
Thanks! ---------- Forwarded message --------- From: Francisco Garcia <[email protected]> Date: Sat, 26 Oct 2024, 22:00 Subject: [SIESTA-L] Conversion factor in vibra.f To: SIESTA <[email protected]> Dear Users, In the vibra.f (under the Util/Vibra folder in siesta 4.1.5), one finds the following lines: c Conversion factor from dsqrt(K/M) in eV and Ang to cm**-1 is 519.6 real*8 xmagic parameter (xmagic=519.6d0) But if one follows Prof. Andrei Postnikov's notes here, the conversion factor is actually 521.46 (see page 6): https://urldefense.com/v3/__https://wiki.physics.udel.edu/wiki_qttg/images/2/23/Atomic_vibrations_with_and_around_siesta.pdf__;!!D9dNQwwGXtA!XPitSRG4PtNOFP4n1WM7t2zmMbgBK5Zta1yaU9OD8YQmy5CxvQNND_3m5Rt0fpNYhp4V8z7obcks3n8yvg$ <https://urldefense.com/v3/__https://wiki.physics.udel.edu/wiki_qttg/images/2/23/Atomic_vibrations_with_and_around_siesta.pdf__;!!D9dNQwwGXtA!SV3nuY59rSDlZFLHjzf39tRmyV9K3QGWOsKT33CP0FnBDZmC--HU0YQ54U6mrxHD8LeOTPL_T7ls7ZtKn_MF5w$> I kindly need confirmation before making the change from 519.6 to 521.46 in vibra.f Thank you. -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!XPitSRG4PtNOFP4n1WM7t2zmMbgBK5Zta1yaU9OD8YQmy5CxvQNND_3m5Rt0fpNYhp4V8z7obck5AdwTSA$ )
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
