On 03/29/2013 05:27 PM, Aaditya Manjanath wrote: I would like to know, what is the purpose/logic of this subroutine, since I see that this is an essential part in calculating the dynamical matrices at arbitrary q-points. > > I would be grateful if you could shed some light on this problem.
Dear Aaditya, wsweights does a very simple task in a very complicated way. It assigns this weights: 1) if a point is inside the Wigner-Seitz cell: weight=1 2) if a point is outside the WS cell: weight=0 3) if a point q is on the border of the WS cell, it finds the number N of translationally equivalent point q+G (where G is a lattice vector) that are also on the border of the cell. Than, weight = 1/N I.e. if a point is on the surface of the WS cell of a cubic lattice it'll have weight 1/2, on the vertex of the WS it would be 1/8; the K point of an hexagonal lattice has weight 1/3 and so on. It takes some thought and some time to understand wsweight; if I remember correctly, Schwarz inequality is used < http://en.wikipedia.org/wiki/Cauchy%E2%80%93Schwarz_inequality> <http://en.wikipedia.org/wiki/Cauchy%E2%80%93Schwarz_inequality> bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130329/bfa70159/attachment.html
