On Thursday 04 November 2004 02:26, Yi Kong wrote: > I have followed the example06 to calculate the phonon spectra of B2 > FeAl alloy. The pwscf program run and ended normally, but the two > files named matdyn.out and phdos.out only have the following messages: > %%%%%%%%%%%%%%%%%%%%%%%%%%% > from matdyn : error # -1 > non-analytic term for q=0 missing ! > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
the meaning and reasons of the message is explained here: http://www.democritos.it/pipermail/pw_forum/2003-May/000320.html http://www.democritos.it/pipermail/pw_forum/2004-August/001249.html http://www.democritos.it/pipermail/pw_forum/2004-August/001250.html Anyway the code does not stop, it goes on. The desired output files should be produced with no LO-TO splitting at q=0 (if any). Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
