On 06/30/2011 03:48 PM, Stefano de Gironcoli wrote: > for certain bravais lattice (notably the cubic ones) XCrysDen sometime > recognizes the conventional unit cell (the cube). > pw always works in the primitive unit cell, the one defined by the > fundamental lattice vectors. > > Beware that this depends on your input. > if you define an FCC crystal using a SC Bravais lattice and putting 4 > atoms in the unit cell the BZ displayed is going to be the one for SC
Thanks a lot. So the correct way is give the correct primitive unit cell vectors in the input file. Otherwise, it may cause a waste of time and cpu. Regards. > > stefano > > On 06/29/2011 02:30 PM, Hongsheng Zhao wrote: >> On 06/29/2011 02:29 PM, Paolo Giannozzi wrote: >>> On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote: >>> >>>> > For a set of lattice vectors used for our supercell, the >>>> corresponding >>>> > reciprocal vectors may have two different forms: >>> no, the three vectors that generate the reciprocal lattice are uniquely >>> determined by the three lattice vectors that generate the lattice: >>> b_i = 2pi (a_j x a_k)/(a_1 . a_2 x a_3) >> >> From the k path selection function of xcrysden, for specific lattice, >> you can see two options in the band path selection panel: Primitive >> Brillouin Zone and Conventional Brillouin Zone. If only one set of >> unique reciprocal vectors was generated for three real lattice >> vectors, what is the difference between Primitive Brillouin Zone and >> Conventional Brillouin Zone? >> >> Attached please find the the BZ for Si from within xcrysden, could you >> please give me some hints? >> >> Regards. >> >> >> _______________________________________________ >> 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 -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
