LMAXTAU: Difference between revisions
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Description: {{TAG|LMAXTAU}} is the maximum ''l''-quantum number included in the PAW one-center 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. | ||
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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 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. | 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. | ||
Revision as of 19:24, 5 December 2012
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 Sections
METAGGA, CMBJ, CMBJA, CMBJB, LASPH, LMIXTAU