Dear All, Thank you very much for all the help :) Regards, Manoj Srivastava University of Florida Gainesville, FL On Mon, 10 Aug 2009, Gabriele Sclauzero wrote:
> Just one additional note of caution: kpoints.x reduces the number of k-points > (and compute > weights) according to the symmetry of the bravais lattice only, while the > subroutine > kpoint_grid in PW/ used by pw.x takes into account the crystal symmetry > (which can be > lower than the lattice symmetry if you have more than one atom per cell or > non-collinear > magnetism) > > HTH > > GS > > Manoj Srivastava wrote: > > Dear Lorenzo, > > Thanks a lot. I will look into the code. In the mean time I found a paper > > which talks about generation of special k points and evaluation of their > > weight. Its by Chadi & Cohen, Phys. Rev. B, 8,5747-5753 (1973). They have > > some examples in it too. > > > > Regards, > > Manoj Srivastava > > University of Florida, > > Gainesville, FL > > > > On Mon, 3 Aug 2009, Lorenzo Paulatto wrote: > > > >> In data 31 luglio 2009 alle ore 16:25:39, Manoj Srivastava > >> <manoj at phys.ufl.edu> ha scritto: > >> > >>> Dear All, > >>> I was wondering if someone can tell me, how to generate k point weights > >>> in the BZ. Reference of a paper would be great! > >> Dear Manoj, > >> you can find the algorithm tha tgenerates points and weights in > >> pwtools/kpoints.f > >> The obvious reference is the original article from Monkhorst and Pack: > >> Phys. Rev. B 13, 5188 - 5192 (1976), although I don't know if they give an > >> > >> explicit formulation for the weights there (weights depend on how many > >> symmetry-equivalent copies of a point are present in the set, not on the > >> generation algorithm). > >> > >> cheers > >> > >> > >> -- > >> Lorenzo Paulatto > >> SISSA & DEMOCRITOS (Trieste) > >> phone: +39 040 3787 511 > >> skype: paulatz > >> www: http://people.sissa.it/~paulatto/ > >> > >> *** save italian brains *** > >> http://saveitalianbrains.wordpress.com/ > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >