[Pw_forum] wannier calculation
wumindt2 at zju.edu.cn
Mon Dec 20 22:24:21 CET 2010
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.
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