Graphite MBD binding energy

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Task

Determine the interlayer binding energy of graphite in its experimental structure using the MBD@rsSCS method of Tchatchenko et al. to account for van der Waals interactions.

Input

POSCAR

Graphite:

graphite
1.0
1.22800000 -2.12695839  0.00000000
1.22800000  2.12695839  0.00000000
0.00000000  0.00000000  6.71
4
direct
   0.00000000  0.00000000  0.25000000
   0.00000000  0.00000000  0.75000000
   0.33333333  0.66666667  0.25000000
   0.66666667  0.33333333  0.75000000

Graphene:

graphite
1.0
1.22800000 -2.12695839  0.00000000
1.22800000  2.12695839  0.00000000
0.00000000  0.00000000  20.
2
direct
   0.00000000  0.00000000  0.25000000
   0.33333333  0.66666667  0.25000000

INCAR

IVDW = 202           
LVDWEXPANSION =.TRUE. 
NSW = 1 
IBRION = 2
ISIF = 4
PREC = Accurate
EDIFFG = 1e-5
LWAVE = .FALSE.
LCHARG = .FALSE.
ISMEAR = -5
SIGMA = 0.01
EDIFF = 1e-6
ALGO = Fast
NPAR = 2

KPOINTS

Graphite:

Monkhorst Pack
0
gamma
16 16 8
0 0 0

Graphene:

Monkhorst Pack
0
gamma
16 16 1
0 0 0

Running this example

Once again, the calculation is performed in two steps (single-point calculations) in which the energy for bulk graphite and for graphene are obtained. The binding energy is computed automatically and it is written in the file results.dat.

The computed value of 0.050 eV/A is now fairly close to the RPA reference of 0.048 eV/atom ^[1].