Graphite MBD binding energy: Difference between revisions
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Details of implementation of MBD@rsSCS in VASP + tests: | Details of implementation of MBD@rsSCS in VASP + tests: | ||
Bucko et al., J. Phys. Condens. Matter 28, 045201 (2016) | Bucko et al., J. Phys. Condens. Matter 28, 045201 (2016) | ||
== Used INCAR Tags == | |||
{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|IBRION}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|IVDW}}, {{TAG|LCHARG}}, {{TAG|LVDWEXPANSION}}, {{TAG|LWAVE}}, {{TAG|NPAR}}, {{TAG|NSW}}, {{TAG|PREC}}, {{TAG|SIGMA}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/graphiteBinding_mbd.tgz graphiteBinding_mdb.tgz] | [http://www.vasp.at/vasp-workshop/examples/graphiteBinding_mbd.tgz graphiteBinding_mdb.tgz] | ||
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[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 14:18, 16 February 2017
Description: 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 (Lebgue et al., PRL 105, 195401 (2010)). In contrast, the pairwise correction scheme of Tkatchenko and Scheffler, overestimates this quantity strongly (0.083 eV/atom, see example graphiteBinding_ts). In this example 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. (J. Chem. Phys. 140, 18A508 (2014)).
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 (Lebgue et al., PRL 105, 195401 (2010)).
Details of implementation of MBD@rsSCS in VASP + tests:
Bucko et al., J. Phys. Condens. Matter 28, 045201 (2016)
Used INCAR Tags
ALGO, EDIFF, EDIFFG, IBRION, ISIF, ISMEAR, IVDW, LCHARG, LVDWEXPANSION, LWAVE, NPAR, NSW, PREC, SIGMA
Download
To the list of examples or to the main page