I attached 2 inputs files. One with smaller volume works and one with greater volume with the corresponding *.out file, which works not. Since I have already done phonon calculations for 5 different volumes, I don't want to change the FFT dimension. I fixed it to 48 48 200 and the not fixed FFT dimension would be 50 50 200. Any suggestions?
Regards, Thomas Gruber On 02/06/2014 12:00 PM, pw_forum-request at pwscf.org wrote: > Message: 11 > Date: Wed, 05 Feb 2014 19:45:00 +0100 > From: Paolo Giannozzi<paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell "lone > vector" with fixed FFT dimension > To: PWSCF Forum<pw_forum at pwscf.org> > Message-ID:<1391625900.28572.9.camel at pania.fastwebnet.it> > Content-Type: text/plain; charset="UTF-8" > > Very strange. The error signals a failure in the algorithm > that finds shells of G-vectors that transform into each other > under symmetry operations. It might however be due to too small > FFT dimensions, maybe. It is hard to figure out what happens > without an input file. > > P. > > On Wed, 2014-02-05 at 15:49 +0100, Thomas Gruber wrote: >> > Dear all, >> > >> > I try to determine the heat capacity at constant pressure and calculate >> > the phonon DOS at different volumes. Since I get jumps in free energy >> > when the FFT dimension change, I fix it to the one from the starting >> > volume. But for on of my systems everything works fine up to 4% >> > isotropic increase of the cell axis and at 5% I get the following error >> > in the starting scf calculation: >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > Error in routine sym_rho_init_shell (2): >> > lone vector >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > This error does not show up, when I do not fix the FFT dimension. >> > Without fixing the FFT dimension the FFT dimension is different to the >> > one I choose. >> > Is there a way to keep my fixed FFT dimension and get rid of this error? >> > >> > Thanks in advise. >> > > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, > via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax > +39-0432-558222 -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14 D-09599 Freiberg Tel: +49 3731 39-2006 Email: thomas.gruber at physik.tu-freiberg.de Webseite: tu-freiberg.de -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: works.in Url: http://pwscf.org/pipermail/pw_forum/attachments/20140206/c4b0d356/attachment.pl -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: worksnot.in Url: http://pwscf.org/pipermail/pw_forum/attachments/20140206/c4b0d356/attachment-0001.pl -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: worksnot.out Url: http://pwscf.org/pipermail/pw_forum/attachments/20140206/c4b0d356/attachment-0002.pl