[Pw_forum] Doubt in k-point=gamma

Padmaja Patnaik padmaja_patnaik at yahoo.co.uk
Wed Jul 23 07:47:06 CEST 2008


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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