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 > 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 > >> > >> > >> > >> > > > > > > _______________________________________________ > > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
