[Pw_forum] nscf calculation - k points number

[Paolo Giannozzi]

The latest version of the code prints N k-points, but performs 2N
diagonalizations for spin-polarized calculations (spin up and down)

Paolo

On Fri, Jun 3, 2016 at 9:29 AM, Konrad Gruszka <kgruszka at wip.pcz.pl> wrote:
> Dear community,
>
> Recently I wanted to make some Fermi surface calculations. Therefore I
> need to calculate nscf. In the beginning of PWscf output file (nscf)
> there is a list of k points (preceded by a number of k points and used
> method) in my case:
>   "number of k points=  1313 (tetrahedron method)
>                         cart. coord. in units 2pi/alat
>          k(    1) = (   0.0000000   0.0000000   0.0000000), wk = 0.0000723
>          k(    2) = (   0.0000000   0.0000000   0.0416667), wk = 0.0004340
>           ......
>          k( 1313) = (   0.4583333  -0.4583333  -0.5000000), wk = 0.0004340"
>
> In input file I've used automatic 24x24x24 k-points mesh. Due to
> symmetry my k-points are reduced to this 1313 number.
> My question is: why PWscf computes more k-points  (2015 till now, but
> calculation is still running):
>
> ".... Computing kpt #:  2015
>       total cpu time spent up to now is    87695.8 secs"
>
> Regards
> K. Gruszka
>
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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