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Re: [abinit-forum] anaddb atom masses


Chronological Thread 
  • From: "Erik Ylvisaker" <eylvisaker@physics.ucdavis.edu>
  • To: <forum@abinit.org>
  • Subject: Re: [abinit-forum] anaddb atom masses
  • Date: Thu, 12 Jan 2006 19:58:42 -0800

Michel,

That would be fine. Do you remember which source file(s) you had to edit?

~Erik

----- Original Message ----- From: "Cote Michel" <michel.cote@umontreal.ca>
To: <forum@abinit.org>
Sent: Thursday, January 12, 2006 6:18 PM
Subject: Re: [abinit-forum] anaddb atom masses


Hello Erik,

I remember doing something like that, but we had to recompile anaddb each
time we changed the masses.

Michel


Le 12/01/06 18:22, « Erik Ylvisaker » <eylvisaker@physics.ucdavis.edu> a
écrit :

For the calculation of phonon frequencies, I assume anaddb uses the same
masses as abinit for the calculation of phonon frequencies. Is there an easy
way to change the values anaddb uses to look at isotope effects without
recomputing the time-consuming response function calculation? There doesn't
appear to be an input variable in anaddb like the "amu" variable for abinis.



--
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Michel Cote tel: +1 (514) 343-5628
Professeur agrégé fax: +1 (514) 343-2071
Département de physique
Université de Montréal
C.P. 6128, succ. Centre-ville
Montréal (Québec) H3C 3J7 Michel.Cote@umontreal.ca
Canada www.phys.umontreal.ca/~michel_cote
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