LMAXTAU: Difference between revisions
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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. | ||
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. | 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 | 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. | ||
Revision as of 19:21, 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 wave on the POTCAR file with 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