Dear QUANTUM ESPRESSO developers and users, I fixed espresso-4.3.1/PH/matdyn.f90 for correct phonon branch connection in the same manner described in http://forum.abinit.org/viewtopic.php?f=12&t=483#p1503 . It uses absolute values of "similarity of eigenvectors".
New matdyn.f90, matdym.patch (also applicable to the svn HEAD file), si.before.pdf, si.after.pdf, and zzz.gp (quick plot script in gnuplot) are attached to this email. I checked it with the example of silicon in http://people.sissa.it/~degironc/QE-Tutorial/tutorial_disp.htm . But I have not checked it with ionic crystals with LO-TO splitting. Please check it with your systems, -- love && peace && free_software Takeshi Nishimatsu @ IMR, Tohoku University http://loto.sourceforge.net/feram/ Fast MD program for perovskite-type ferroelectrics -------------- next part -------------- A non-text attachment was scrubbed... Name: matdyn.patch Type: application/octet-stream Size: 2189 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120315/dbf10c6c/attachment-0003.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: matdyn.f90 Type: application/octet-stream Size: 75472 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120315/dbf10c6c/attachment-0004.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: si.after.pdf Type: application/pdf Size: 5000 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120315/dbf10c6c/attachment-0002.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: si.before.pdf Type: application/pdf Size: 5000 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120315/dbf10c6c/attachment-0003.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: zzz.gp Type: application/octet-stream Size: 532 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120315/dbf10c6c/attachment-0005.obj
