Dear Zhou: > > Dear Yin: > > > Thank you for your answers. Sorry, I didn't make myself clear. > > For A1: > > QHA is what I want. Thank you. > > For A2: > The soft modes are not from numerical error. It is high temperature > phase. > > For A3: > It is not what I want. The discontinuity happens when two phonon > bands cross. The phonon eigenvalues in the output file xxx.freq are > always arranged ascendingly. When ploting with gnuplot, the cross two > bands turn to two ugly separate lines.
I don't understand what you want. > Another represention, how do you plot just a single phonon band among > the phonon dispersion ? > The frequency is stored in a nband*nks array. xxx.freq file always starts with a line such as, &plot nbnd=??, nks=?? /. Then output loop each qpoint, at each qpoint, loop each band. > Zhou Bo Your affiliation? > 2009.8.9 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
