[Pw_forum] K points coordinate type
Paolo Giannozzi
giannozz at democritos.it
Sun Oct 7 11:17:21 CEST 2012
On Oct 7, 2012, at 6:39 , Caloma Trumica wrote:
> After calling the subroutine to create a set of k points based on
> the Monkhorst-Pack method, what is the type of the output
> coordinates? In other words, are they Cartesian or crystal
> coordinates?
you mean: in the outout? like here?
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk =
0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk =
1.5000000
P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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