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Hi All,
I am attempting to determine the lattice constant of graphene. When calculating the total energy of a static sheet of graphene, do I perform the calculation using the same INCAR settings as I would for a bulk calculation
(total energy) of a graphite crystal?

Thanks in Advance for Answering My Question.

concerning the calculation of energies, the same INCAR parameters can be used, but please be aware that you cannot do an automatic cell optimization (ISIF=3) for any kind of system with vacuum in the unit cell. Therefore, you will have do do a series of single-point calculations with different 2D cell parameters a and b (but constant c), and fit the lattice constant from the E/a curve
please also note that your KPOINTS file will have to use a NxMx1 mesh (1 k-point along the axis perpendicular to the graphene sheet)

Sorry for bothering you, but: graphene bulk = graphite??

And: You wish to take van der Waals interactions into account.

Cheers,

alex

[quote author= graphite??

And: You wish to take van der Waals interactions into account.

Cheers,

alex[/quote]</span>