IALL IN ONE: Difference between revisions
(Created page with "{{TAGDEF|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.}} Description: {{TAG|IALL_I...") |
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Description: {{TAG|IALL_IN_ONE}}>0 enables the all-in-one mode for [[Many-body_perturbation_theory|many-body perturbation theory]] calculations, | Description: {{TAG|IALL_IN_ONE}}>0 enables the all-in-one mode for [[Many-body_perturbation_theory|many-body perturbation theory]] calculations, | ||
i.e., {{TAG|ALGO}}=[[ACFDT/RPA_calculations|ACFDT[R]]], [[Practical_guide_to_GW_calculations|[EV]GW0[R]]], [[Practical_guide_to_GW_calculations#Fully_self-consistent_GW_caluclations:_GWR|GWR]]. | i.e., {{TAG|ALGO}}=[[ACFDT/RPA_calculations|ACFDT[R]]], [[Practical_guide_to_GW_calculations|[EV]GW0[R]]], [[Practical_guide_to_GW_calculations#Fully_self-consistent_GW_caluclations:_GWR|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 {{TAG|NBANDS}}, followed by an exact diagonalization of the Kohn-Sham Hamiltonian with {{TAG|NBANDSEXACT}} bands. | 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 {{TAG|NBANDS}}, followed by an exact diagonalization of the Kohn-Sham Hamiltonian with {{TAG|NBANDSEXACT}} bands. | ||
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The all-in-one mode is automatically enabled for {{TAG|ALGO}}=[EV]GW[0]R, RPA[R],ACFDT[R] if {{TAG|NBANDS}} is not set. | The all-in-one mode is automatically enabled for {{TAG|ALGO}}=[EV]GW[0]R, RPA[R],ACFDT[R] if {{TAG|NBANDS}} is not set. | ||
{{NB|mind|available as of VASP.6.4.0}} | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|ALGO}}, | {{TAG|ALGO}}, | ||
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{{TAG|LALL_IN_ONE}} | {{TAG|LALL_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]] | ||
Revision as of 14:49, 20 February 2024
IALL_IN_ONE = [integer]
| 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