Good morning! > > It was said to resolve this problem by using the proceeding of kpoints.x. >
Since the kpoints produced by pw.x and kpoints.x should be equal or at least equivalent, I don't think that the problem is there, but I will check it this evening. Thanks for the hint! Katalin > > > >Today's Topics: > > > >????1. q not allowed (Katalin Gaal-Nagy) > > > >--__--__-- > > > >Message: 1 > >Date: Sun, 16 Jul 2006 15:25:56 +0200 (CEST) > >From: Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de> > >To: pw_forum at pwscf.org > >Subject: [Pw_forum] q not allowed > >Reply-To: pw_forum at pwscf.org > > > >Dear all, > > > >I am presently working on some phonon calculations for silicon in an > >two-atomic orthorhombic cell and I got an error message from the q2r: > > > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >?????? from init : error #???????? 1 > >?????? q not allowed > > > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > >I have to admit that I was not working with the "ESPRESSO" for quite a > >while (mayby I overlook something ...), and I just need some hints where > >to start with the search for the error. > > > >Time ago (a long time ago...), I did some phonons on a 4x4x4 grid (at that > >time with the pw.1.2.0) and now I would like to extend this to a 4x4x8 > >grid by calculating the "missing" q points for that grid. I succeded to > >receive the dynamical matrices for the missing q points from calculations > >I did on CINECA with the espresso-3.0 version. > > > >The first use of q2r yields an error due to the masses (last two digits > >...) which I solved already. > > > >Now my questions are: > >1) Is there anything essential which I could have overlooked? > >2) Is there a problem due to the use of different versions of ESPRESSO? > >???? Maybe some change related to symmetry operations? > >???? Or a bug in the "old" version I use for the q2r which is solved now? > >3) Besides installing the new espresso and looking through q2r.f90, is > >???? there anything else which I could do? > > > >Thanks in advance, > >Katalin > > > >
