We have enforced the sum rule in phonon calculations, e.g. see PRB http://prb.aps.org/abstract/PRB/v75/i20/e205413.
You might also want to have a look at this: http://www.mail-archive.com/[email protected]/msg01942.html Best wishes, Magnus ----------------------------------------------- Magnus Paulsson Assistant Professor School of Computer Science, Physics and Mathematics Linnaeus University Phone: +46-480-446308 Mobile: +46-70-6942987 ________________________________ From: "François Varchon" [mailto:[email protected]] Sent: 26 November 2010 17:18 To: [email protected] Subject: [SIESTA-L] Acoustic sum rule in SIESTA Dear Siesta users, I am currently calculating the vibration frequencies of one molecule on a Cu(111) surface using SIESTA and Vibra codes. I have just one broad question. I was wondering if there is a way to impose the acoustic sum rule (i.e. impose the three acoustic modes to be equal to 0) in SIESTA ? Regards, François Varchon UCL/IMCN/NAPS, Louvain-la-neuve, Belgium
