Mansoureh Pashangpour wrote: > Dear all > I'm using phonon calculation for a system. I would like to know do > calculated phonon modes change within GGA and LSDA calculation?
Definitely they do. They can even change within LDA or GGA if you try different XC functionals. > and which of them is closer to experimental results? I don't know if anyone would give a definite answer to this... LDA and GGA are both _approximations_ to the XC functional, but gradient corrected functionals are believed to reproduce more accurately structural properties (though sometimes for some kind of systems LDA can do better, maybe because of cancellation of errors). While waiting for a more helpful answer, I suggest you to give a look at the following review and references therein: Baroni et al., RMP 73, pp 515 (2001) HTH GS > I would like to know the answer before testing of both calculation. > regards > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
