LMAXTAU: Difference between revisions

Revision as of 19:32, 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*l_max, where l_max 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

Contents

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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.
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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 {{FILE|POTCAR}} file, with the highest angular moment.
+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.