[Pw_forum] wannier calculation
spakinform at gmail.com
Tue Dec 21 05:23:43 CET 2010
This problem is usually due to the shift of kpoints enforced by the symmetry
of your unitcell. To avoid it, turn of symmetry in your calculations by
nosym = .true.
to your &system namelist.
2010/12/21 wumindt2 <wumindt2 at zju.edu.cn>
> Dear All,
> In the seedname.win file of wannier function calculation, the number of K
> points has to
> be equal to the product of n1*n2*n3, where n1, n2 and n3 are the component
> the mp_grid= n1 n2 n3.
> However, in the nscf calculation, the number of Kpoints is always smaller
> than the product of n1*n2*n3.
> For instance, if the mp_grid = 4*4*4 in the nscf calculation, but we may
> have only 36 Kpoints.
> In this case, we can not move on to the wannier calculation.
> So, in order to do wannier calculation, how to get the number of Kpoints
> equals to the product of mp_grid n1*n2*n3 ?
> Thanks for any help.
> With regards,
> Min Wu
> Pw_forum mailing list
> Pw_forum at pwscf.org
Advanced Science Institute (RIKEN)
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