qx, qy, qz are in unit of 2pi/alat which means that, for instance, in a simple cubic lattice the zone boundary along x has coordinates (0.5,0.0,0.0) because b1=(1,0,0)*2pi/a in an fcc lattice the zone boundary in the x direction is instead (1,0,0) because in fcc the smallest G vector in that direction is (2,0,0)*2pi/a
stefano On 05/09/2012 09:38 PM, Elie M wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120509/744c3caf/attachment-0001.htm
