How can I construct an orthorhombic simulation cell corresponding to my hexagonal structure.
Thanks
Well.
If you have a hexagonal unit cell with angle of gamma = 120 degrees with n atoms in it with unit cell size of a, you can orthorhombic unit cell with following dimensions.
anew=aold
bnew=sqrt(3)/2bold
cnew=cold
gamma_new=90 degrees
n_unitcell_new=2n_unitcell_old
Regards,
Vikas