I've never done a phonon calculation, and I also want to how to do it. By the way, how to build the force-constant matrix? Can I get it from normal Siesta calculation just with the option MD.FCDispl being FC? Thanks in advance!
2014-12-09 11:10 GMT+08:00 Kausala Mylvaganam <[email protected]>: > Dear Siesta Users, > > I would like to do a phonon calculation. According to the Siesta 3.2 > manual (I have access to this version only) after building the > force-constant matrix ( I have already done this), phonon frequencies can > be extracted with the VIBRA package. Has anyone done this on the super > computer at Canberra and if so could you please let me know how? > > > > Best Regards > > Kausala >
