Graphene Bulk Calculation

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Micah · #1 Post by **Micah** » Sat Feb 05, 2011 1:06 am

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.

#2 Post by **admin** » Wed Feb 09, 2011 3:02 pm

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)

alex · #3 Post by **alex** » Wed Feb 09, 2011 5:07 pm

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

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

Cheers,

alex

clinton · #4 Post by **clinton** » Wed Mar 09, 2011 9:50 am

[quote author= graphite??

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

Cheers,

alex[/quote]</span>