LALL IN ONE: Difference between revisions
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Revision as of 14:44, 23 November 2022
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