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
