LMAXTAU: Difference between revisions

From VASP Wiki
(Created page with '{{TAGDEF|LMAXTAU|[integer]}} {{DEF|LMAXTAU|6|if {{TAG|LASPH}}=.TRUE.|0|else}} Description: {{TAG|LMAXTAU}} is ---- == Related Tags and Sections == {{TAG|METAGGA}}, {{TAG|CMBJ}}…')
 
 
(16 intermediate revisions by 3 users not shown)
Line 1: Line 1:
{{TAGDEF|LMAXTAU|[integer]}}
{{TAGDEF|LMAXTAU|[integer]}}
{{DEF|LMAXTAU|6|if {{TAG|LASPH}}=.TRUE.|0|else}}
{{DEF|LMAXTAU|6|if {{TAG|LASPH}}{{=}}.TRUE.|0|else}}


Description: {{TAG|LMAXTAU}} is
Description: {{TAG|LMAXTAU}} is the maximum ''l''-quantum number included in the PAW one-center expansion of the kinetic energy density.
----
----
The PAW one-center expansion of the density has component up to and including ''L''=2*''l''<sub>max</sub>, where ''l''<sub>max</sub> is the ''l''-quantum number of the partial waves on the {{FILE|POTCAR}} file, with the highest angular moment.
If the PAW one-center expansion of the density has component up to ''L'', then the one-center expansion of the kinetic energy density has components up to ''L''+2.


== Related Tags and Sections ==
This means that as a rule of thumb, for ''s''-elements: {{TAG|LMAXTAU}}=2, for ''p'': {{TAG|LMAXTAU}}=4, and for ''d'': {{TAG|LMAXTAU}}=6.
If you are willing to live with the computational costs, the default for {{TAG|LMAXTAU}} should be safe in all cases, except those involving ''f''-elements.
 
== Related tags and articles ==
{{TAG|METAGGA}},
{{TAG|METAGGA}},
{{TAG|CMBJ}},
{{TAG|CMBJ}},
Line 13: Line 18:
{{TAG|LMIXTAU}}
{{TAG|LMIXTAU}}


{{sc|LMAXTAU|Examples|Examples that use this tag}}
----
----
[[The_VASP_Manual|Contents]]


[[Category:INCAR]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]]

Latest revision as of 14:38, 8 April 2022

LMAXTAU = [integer] 

Default: LMAXTAU = 6 if LASPH=.TRUE.
= 0 else

Description: LMAXTAU is the maximum l-quantum number included in the PAW one-center expansion of the kinetic energy density.


The PAW one-center expansion of the density has component up to and including L=2*lmax, where lmax is the l-quantum number of the partial waves on the POTCAR file, with the highest angular moment. If the PAW one-center expansion of the density has component up to L, then the one-center expansion of the kinetic energy density has components up to L+2.

This means that as a rule of thumb, for s-elements: LMAXTAU=2, for p: LMAXTAU=4, and for d: LMAXTAU=6. If you are willing to live with the computational costs, the default for LMAXTAU should be safe in all cases, except those involving f-elements.

Related tags and articles

METAGGA, CMBJ, CMBJA, CMBJB, LASPH, LMIXTAU

Examples that use this tag