[QE-users] Question for produced number of k-points

[Paolo Giannozzi]

50 is the  number of k-points in the IBZ Irreducible Brillouin Zone for
full lattice symmetry (24 symmetry operations). Your cell has 12 symmetries
and the IBZ contains more points.

Paolo


On Sat, Mar 23, 2019 at 2:53 PM Hüseyin Yasin Uzunok <
hyuzunok at sakarya.edu.tr> wrote:

> Dear community,
>
> I have got a question of the produced k-point numbers in the QE program.
> When I use kpoints.x, I have obtain below results;
>
>
>      ***************************************************
>      *                                                 *
>      *       Welcome to the special points world!      *
>      *________________________________________________ *
>      *    1 = cubic p (sc )      8 = orthor p (so )    *
>      *    2 = cubic f (fcc)      9 = orthor base-cent. *
>      *    3 = cubic i (bcc)     10 = orthor face-cent. *
>      *    4 = hex & trig p      11 = orthor body-cent. *
>      *    5 = trigonal   r      12 = monoclinic  p     *
>      *    6 = tetrag p (st )    13 = monocl base-cent. *
>      *    7 = tetrag i (bct)    14 = triclinic   p     *
>      ***************************************************
>
>      bravais lattice  >> 4
>      filout [mesh_k]  >> ll
>      enter celldm(3)  >> 1.2544
>      mesh: n1 n2 n3   >> 8 8 8
>      mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0
>      write all k? [f] >>
>
>      # of k-points   ==    50  of   512
>
>
> On the other hand when I tried to calculate a similar hexagonal material
> that is given in the attached file, it gave 60 k-points instead of 50. This
> has happened time to time, but I could not figure how to overcome it. Is
> there anyone know the reason or how to overcome it?
>
> Thanks in advance.
>
> Yasin
>
> --
> -----------------------------------------------------------
>
>
> *Arş. Gör. Dr. H. Yasin UZUNOKRes. Asst. Dr. H. Yasin UZUNOK*
>
>
> *Sakarya Üniversitesi Fizik Bölümü*
> *Sakarya University Physics Department*
>
> *Tel:+90 264 2956192*
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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