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 relief effort. >>> http://store.yahoo.com/redcross-donate3/ >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> 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 > > > >
