Dear Vikas Varshney , the second part of the sentence is obsolete and referred to the case in which the single point calculation was done combining a nscf call to pw.x and one to ph.x...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/
