IALL IN ONE: Difference between revisions
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{{ | {{DISPLAYTITLE:IALL_IN_ONE|[integer]}} | ||
{{DEF|IALL_IN_ONE|1|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. or {{TAG|NBANDS}}<0|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.}} | {{DEF|IALL_IN_ONE|1|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. or {{TAG|NBANDS}}<0|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.}} | ||
Latest revision as of 08:09, 21 February 2024
| Default: IALL_IN_ONE | = 1 | for LALL_IN_ONE=.TRUE. or NBANDS<0 |
| = -1 | for LALL_IN_ONE=.FALSE. |
Description: IALL_IN_ONE>0 enables the all-in-one mode for many-body perturbation theory calculations, i.e., ALGO=ACFDT[R], [EV]GW0[R], GWR.
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 IALL_IN_ONE>0.
The all-in-one mode is automatically enabled for ALGO=[EV]GW[0]R, RPA[R],ACFDT[R] if NBANDS is not set.
| Mind: available as of VASP.6.4.0 |
Related tags and articles
ALGO, NBANDS NBANDSEXACT NBANDS_WAVE LALL_IN_ONE