[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.
---
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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