Graphite MBD binding energy

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

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 .

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

Back to the main page.