Graphite MBD binding energy

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Task

In this example you will 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.

Semilocal DFT at the GGA level underestimates long-range dispersion interactions. In the case of graphite, PBE predicts the interlayer binding energy of ~1 meV/atom which is too small compared to the RPA reference of 0.048 eV/atom . In contrast, the pairwise correction scheme of Tkatchenko and Scheffler, overestimates this quantity strongly (0.083 eV/atom, see the Graphite TS binding energy example). Here we show that this problem can be eliminated by if many-body effects in dispersion energy are taken into account using the MBD@rsSCS method of Tchatchenko et al. (see Many-body dispersion energy).

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

To run this example, execute the run.sh bash-script:

Note that the calculation is performed in two steps (two separate 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. (N.B.: for the latter python needs to be available.)

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

Download

graphiteBinding_mdb.tgz

References

Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy  > graphite interlayer distance  > List of tutorials

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