[Pw_forum] nscf calculation - k points number

Konrad Gruszka kgruszka at wip.pcz.pl
Fri Jun 3 09:29:05 CEST 2016


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




More information about the users mailing list