[Pw_forum] Doubt in k-point=gamma

[Prasenjit Ghosh]

are you doing a spin-polarized calculation? Because usually in spin
polarized cal. the code uses 2 k-pts....one for spin up and one for spin
down.

Prasenjit.

2008/7/23 Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>:

> Dear All
>
> While performing the scf calculations for a super cell i am using k-points
> as Gamma. So the expected output file should reflect :
>
> number of k points=    1
>         cart. coord. in units 2pi/a_0
> k(    1) = (   0.0000000   0.0000000   0.0000000), wk = 2.0000000
>
>
> But in the calculations for 128 atoms supercell, with an
> impurity or vacancy is giving the following lines in oputput file:
>
>
> number of k points=    2
>             cart. coord. in units 2pi/a_0
> k(    1) = (   0.0000000   0.0000000   0.0000000), wk = 1.0000000
> k(    2) = (   0.0000000   0.0000000   0.0000000), wk = 1.0000000
>
>
> Can anyone plese suggest why is it so?
>
> Regards
> Padmaja
>
>
>
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