Dear Siesta Users I want to calculate band structure of Hydrogen passivated graphene nanoribbon, my system has periodicity in z-direction.
In order to avoid the interactions from neighboring cells x and y lattice sizes should be 10 Ang more than highest x and y coordinates of my system. I am having a doubt that what should be the lattice size in z-direction? Should I kept z-direction lattice size such that it is 10 ang higher than my highest z-coordinate? or Should I kept z-direction lattice size such that if i repeat my lattice it forms a bigger lattice? Kindly give me the possible solution, I will be highly obliged. Thanking You With Regards Rajan Singh
