LALL IN ONE: Difference between revisions
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG|ALGO}}, | {{TAG|ALGO}}, | ||
{{TAG|NBANDS}} | {{TAG|NBANDS}}, | ||
{{TAG|NBANDSEXACT}} | {{TAG|NBANDSEXACT}}, | ||
{{TAG|NBANDS_WAVE}} | {{TAG|NBANDS_WAVE}}, | ||
{{TAG|IALL_IN_ONE}} | {{TAG|IALL_IN_ONE}} | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Many-body perturbation theory]] [[Category:GW]][[Category:ACFDT | [[Category:INCAR tag]][[Category:Many-body perturbation theory]] [[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]] | ||
Latest revision as of 06:29, 21 February 2024
LALL_IN_ONE = .FALSE. | .TRUE.
| Default: LALL_IN_ONE
|
= .FALSE. | for NBANDS>0 |
| = .TRUE. | for NBANDS<0 |
Description: LALL_IN_ONE=.TRUE. enables the all-in-one mode for many-body perturbation theory calculations, i.e., ALGO=ACFDT[R], [EV]GW0[R], GWR.
| Mind: available as of VASP.6.4.0 |
In the all-in-one mode, VASP automatically performs the necessary DFT steps prior to the many-body perturbation theory (MBPT) calculation, i.e. a DFT calculation with NBANDS, followed by an exact diagonalization of the Kohn-Sham Hamiltonian with NBANDSEXACT bands. Note, NBANDSEXACT is set by default to the maximum number of plane-waves given by the chosen energy cutoff for the orbitals ENCUT. In the all-in-one mode, the actual GW/RPA calculation is also performed with NBANDSEXACT bands. If NBANDS_WAVE is not set, all orbitals are written to WAVECAR, which potentially becomes huge in file size.
Tip: The NBANDS_WAVE tag can be used to limit the number of bands written to WAVECAR if LALL_IN_ONE=.TRUE.
The all-in-one mode is automatically enabled for ALGO=[EV]GW[0]R, RPA[R],ACFDT[R] if NBANDS is not set.
Related tags and articles
ALGO, NBANDS, NBANDSEXACT, NBANDS_WAVE, IALL_IN_ONE