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LMAXTAU

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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

Examples that use this tag


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