[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
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