LMAXTAU: Difference between revisions
Vaspmaster (talk | contribs) No edit summary |
|||
| (14 intermediate revisions by 3 users not shown) | |||
| Line 2: | Line 2: | ||
{{DEF|LMAXTAU|6|if {{TAG|LASPH}}{{=}}.TRUE.|0|else}} | {{DEF|LMAXTAU|6|if {{TAG|LASPH}}{{=}}.TRUE.|0|else}} | ||
Description: {{TAG|LMAXTAU}} is the maximum ''l''-quantum number in the PAW expansion of the kinetic energy density. | 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 | 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}} | |||
---- | ---- | ||
[[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