[SIESTA-L] Conversion factor in vibra.f

Sat, 26 Oct 2024 13:00:38 -0700 

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!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 (http://www.max-centre.eu/)

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