Dear Dr. Paulatto, The automatically generated k-points may not be in the high symmetry direction in which one may want to plot the band structure. Am I right?
On Thu, Oct 20, 2011 at 9:12 PM, Lorenzo Paulatto < Lorenzo.Paulatto at impmc.upmc.fr> wrote: > On Thu, 13 Oct 2011 12:50:54 +0200, debbichi mourad <mourad_fsm at yahoo.fr> > wrote: > > ATOMIC_POSITIONS > > Zn 0.666666667 0.333333333 0.000000000 > > Zn 0.333333333 0.666666667 0.500000000 > > O 0.666666667 0.333333333 0.380000000 > > O 0.333333333 0.666666667 0.880000000 > > This choice of atomic positions seems to be appropriate for "crystal" > coordinates (i.e. coordinates as linear combination of the lattice > vectors), but you are using "cartesian" coordinates (i.e. x,y,z > coordinates using celldm(1) as the unit of measure) which is the default > for pw.x. > > In order to use crystal coordinates you have to specify the keyword > "crystal" after ATOMIC_POSITIONS (on the same line). > > > > K_POINTS > > What I said for the atoms hold for the k point too, and BTW why are you > specifying them by hand? Normally automatically generated points are > perfectly fine (and way less cumbersome to check). > > bests > > > -- > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/c7f7b0e2/attachment-0001.htm
