Practical guide to GW calculations

Frequency dependent GW calculations

Available as of VASP.5.X. For details on the implementation and use of the GW routines we recommend the following references: Ref. ^[1], ^[2], ^[3], ^[4].

Subsections

ALGO for response functions and GW calculations
LMAXFOCKAE
NOMEGA, NOMEGAR number of frequency points
LSPECTRAL: use the spectral method
OMEGAMAX, OMEGATL and {TAG|CSHIFT}}
ENCUTGW energy cutoff for response function
ENCUTGWSOFT soft cutoff for Coulomb kernel
ODDONLYGW and EVENONLYGW: reducing the $k$ -grid for the response functions
LSELFENERGY: the frequency dependent self energy
LWAVE: selfconsistent GW
Recipe for G $_0$ W $_0$ calculations: G0W0
Recipe for selfconsistent GW calculations: scGW
Recipe for partially selfconsistent GW $_0$ calculations: GW0
Using the GW routines for the determination of frequency dependent dielectric matrix: DM
scGW $_0$ caveat

References

Howto's

[shishkin-PRB74-1] M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006).

[shishkin-PRB75-2] M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007).

[fuchs-PRB76-3] F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007).

[shishkin-PRL99-4] M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007).

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