IALL IN ONE: Difference between revisions

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(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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{{TAGDEF|IALL_IN_ONE|[integer]}}
{{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.}}


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]].  
{{NB|mind|available as of VASP.6.4.0}}
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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}}
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[[Category:INCAR tag]][[Category:Many-body perturbation theory]] [[Category:GW]][[Category:ACFDT]][[Category:VASP6]][[Category:Low-scaling GW and RPA]]
[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]]

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