Graphite MBD binding energy: Difference between revisions
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== | == Running this example == | ||
Once again, the calculation is performed in two steps | Once again, the calculation is performed in two steps | ||
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the RPA reference of 0.048 eV/atom | the RPA reference of 0.048 eV/atom | ||
<ref name="lebegue"/>. | <ref name="lebegue"/>. | ||
== Download == | == Download == |
Revision as of 21:07, 24 June 2019
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 [1].
Download
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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