[Pw_forum] honeycomb

[Stefano de Gironcoli]

Aritz Leonardo wrote:

>Thank you for th reply Stefano, but are you really sure that it is ok?
>
>I have drawn in xcrysden one monolayer and does not look good at all.
>
>thank you again
>  
>
are you specifying cristal coordinates for ATOMIC_POSITIONS ?
bravais lattice = 4 should give
     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 ) 
               a(2) = ( -0.500000  0.866025  0.000000 ) 
               a(3) = (  0.000000  0.000000 16.000000 ) 

0 0 0 in crystal coordinates           becomes                     0 0 0 
in cartesian coordinates
0.333 0.6666 0 in crystal coordinates  becomes    0 .0 1.0/sqrt(3.0)  0 
 in cartesian coordinates
that I think is the correct position

stefano