[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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