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 -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050909/6285b192/attachment.htm
