[Pw_forum] phonon dos normalization

[Eyvaz Isaev]

Hi Nicola,

I enjoyed very much your excellent jock!!!
Thank you!!1

Bests,
Eyvaz.

--- Nicola Marzari <marzari at MIT.EDU> wrote:

> 
> 
> Hi Mousumi,
> 
> no problems ! It's very important to know what to
> have first,
> the siesta, or the espresso.
> 
> (Sorry, I couldn't resist).
> 
> 
> 				nicola
> 
> 
> Mousumi Upadhyay Kahaly wrote:
> 
> > Hi, I am extremely sorry for my wrong mail.
> > 
> > I mistook PWSCF with "Siesta" and in Siesta,
> following is the cause for
> > getting phonon FC matrix size = 2 times the total
> degrees of freedom.
> > 
> > Am really sorry,   mousumi.
> > 
> > 
> > 
> >>On Sep 9, 2005, at 12:42 PM, Mousumi Upadhyay
> Kahaly wrote:
> >>
> >>
> >>>Hi,
> >>>
> >>>In order to cancel first order errors in d/dx
> form,
> >>>and to get better results, each atom is once
> displaced by
> >>>+delta and then by -delta. Then Dynamical
> matrices are
> >>>calculated. Hence matrix size= 2 times the total
> degrees
> >>>of freedom, i.e. twice what you expect.
> >>
> >>???
> >>
> >>May I suggest that only people who i) unrerstand
> questions and ii)
> >>know sensible answers provide the latter?
> >>
> >>SB
> >>
> >>
> >>
> >>>regards.
> >>>
> >>>
> >>>
> >>>
> >>>>Dear PW users,
> >>>>
> >>>>After several testing, I found that the phonon
> density
> >>>>of state from the PWscf calculations are
> normalized to
> >>>>six times the number of atoms in a unit cell.
> That is
> >>>>twice of the degrees of freedom. I wonder why
> don't we
> >>>>just normalize it to the degrees of freedom or
> just to
> >>>>one?
> >>>>
> >>>>I would appreciate it very much if someone could
> give
> >>>>me an explanation.
> >>>>
> >>>>W. YU
> >>>>
> >>>>
> >>>>
> >>>>
>
>>>>______________________________________________________
> >>>>Click here to donate to the Hurricane Katrina
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> >>>>_______________________________________________
> >>>>Pw_forum mailing list
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>
>>>>http://www.democritos.it/mailman/listinfo/pw_forum
> >>>>
> >>>>
> >>>
> >>>_______________________________________________
> >>>Pw_forum mailing list
> >>>Pw_forum at pwscf.org
>
>>>http://www.democritos.it/mailman/listinfo/pw_forum
> >>>
> >>
> >>---
> >>Stefano Baroni - SISSA  &  DEMOCRITOS National
> Simulation Center -
> >>Trieste
> >>[+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
> >>
> >>Please, if possible, don't  send me MS Word or
> PowerPoint attachments
> >>Why? See: 
>
http://www.gnu.org/philosophy/no-word-attachments.html
> >>
> >>
> >>
> >>
> > 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> -- 
>
---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials
> Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge
> MA 02139-4307 USA
> tel 617.4522758  fax 617.2586534  marzari at mit.edu 
> http://nnn.mit.edu
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> 


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