Hi,
I want to calculate the magnitude of k point(in Brillouin zone) of graphene
which has a hexagonal unit cell. The lattice parameters of graphene are
given below:
&CONTROL
calculation = 'scf'
/
&SYSTEM
ibrav = 4
a = 2.46639
c = 18
ATOMIC_SPECIES
C 12.0107 C.upf
ATOMIC_POSITIONS (crystal)
C 0.333333333 0.666666666 0.000000000
C 0.666666666 0.333333333 0.000000000
K_POINTS (automatic)
35 35 1 0 0 0
ibrav 4 has the following lattice vectors.
[image: enter image description here] <https://i.sstatic.net/jckbH7Fd.png>
If I open the scf.out and choose a k point (as follows)
cart. coord. in units 2pi/alat
k( 44) = ( 0.3000000 0.5773503 0.0000000), wk = 0.0300000
How can I calculate the magnitude of the |k| in the hexagonal reciprocal
unit cell? considering that I know the value of (kx, ky, 0). The lattice is
a parallelogram so that |k| does NOT simply equal to sqrt(kx^2+ky^2), right?
Best
M J Hasan
PhD Student
Mechanical Engineering
University of Maine
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