Dear Pablo, Stefano Thank you very much for the clarification.
Best Regards, Vikas On Sun, Jun 26, 2011 at 9:15 AM, Stefano de Gironcoli <degironc at sissa.it> wrote: > Dear Vikas Varshney , > > the second part of the sentence is obsolete and referred to the case > in which the single point calculation was done combining a nscf call > to pw.x and one to ph.x... the two call ought obviously to be > consistent. > > As stated somewhat above in the manual page you linked > "NOTE: the alternative procedure in which a band-structure calculation > with calculation='phonon was performed as an intermediate step is no > longer implemented since version 4.1. It is also no longer needed to > specify lnscf=.true. for q$ \ne$ 0 . " > > so just specify the q point you desire and the code wil run the > nscf+dfpt calculation in sequence. > > stefano > > Quoting Vikas Varshney <vv0210 at gmail.com>: > >> Dear QE usesrs, >> >> I wanted to have a clarification on the following sentence from the >> phonon calculations part of the manual: "After the namelist you must >> specify the q-vector of the phonon mode. This must be the same >> q-vector given in the input of pw.x.". The link for the following text >> is given below. >> http://www.quantum-espresso.org/user_guide/node31.html >> >> In ph.x, we specify three values for q-vector (0,0,0) for gamma point, >> for example. >> >> However, in pw.x, the k points are often specified as >> >> K_POINTS automatic >> 4 4 2 0 0 0. >> >> I wanted to understand if these are related. If not, what does the >> above sentence mean. I am not sure but it might be a silly question to >> ask but I am trying to clear it in my head. >> >> Any insights will be highly appreciated. >> >> Best Regards, >> >> Vikas Varshney >> Computational Materials Scientist, >> Wright Patterson Air Force Base, ?Dayton OH >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > ---------------------------------------------------------------- > ? SISSA Webmail https://webmail.sissa.it/ > ? Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
