The ABINIT Users Mailing List ( CLOSED )

["Erik Ylvisaker" <eylvisaker@physics.ucdavis.edu>]

Pietro,

Thanks, this suggestion worked.  So, for archival purposes, one can modify 
the atomic masses used by anaddb in the calculation of eigenvectors and 
eigenvalues of the dynamical matrix by manually editing the DDB file saved 
by the code or mrgddb.

~Erik

----- Original Message ----- 
From: "Pietro Delugas" <delugas@dsf.unica.it>
To: <forum@abinit.org>
Sent: Friday, January 13, 2006 12:27 AM
Subject: Re: [abinit-forum] anaddb atom masses


> atomic massess are also given in the DDB files anaddb processes,
> wouldn't be enough just to change them there ?
>          greetings
>                 pietro
>
> > 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.
> > >
> > >
> > > --
> > > ***************************************************************
> > >  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
> > > ***************************************************************