[Pw_forum] wannier calculation

soroush pakseresht spakinform at gmail.com
Tue Dec 21 05:23:43 CET 2010

Dear Wu,

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.

Good luck

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
> of
> 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
> 2010-12-20
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Soroush Pakseresht
Advanced Science Institute (RIKEN)
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