Dear all, I have a simple question about the coordinates of the point at which one would like to perform phonon calculations. It is just a quick check really. I am talking about the following input file for example: Phonon dispersion for monolayer grapheme at the gamma point
&inputph tr2_ph=1.0d-14, prefix='phmonog', trans=.true., recover=.true., amass(1)=12.0107, outdir='/tmp/', fildyn='mgraph.dynG', / qx qy qz <------The point at which the phonon calculation is run. In what coordinate system must (qx,qy,qz) be expressed? Is it written in units of 2Pi/alat? and if so, should alat be in Angstroms or a.u.? Thanks Elie Moujhes University of NottinghamNG7 2RDUK -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120509/5425bdb0/attachment.htm
