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LMAXPAW

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LMAXPAW = [integer]
Default: LMAXPAW = 2l max, where l max is the maximum angular quantum number of the PAW partial waves in the POTCAR file. 

Description: LMAXPAW sets the maximum l -quantum number for the evaluation of the one-center terms on the radial support grids in the PAW method.


Useful settings for LMAXPAW are for instance:

LMAXPAW= 0

In this case, only spherical terms are evaluated on the radial grid. This does not mean that aspherical terms are totally neglected, because the compensation charges are always expanded up to 2l max on the plane wave grid.

LMAXPAW=-1 

For LMAXPAW=-1, no one-center correction terms are evaluated on the radial support grid, which effectively means that the behavior of US-PP's is recovered with PAW input datasets. Usually this allows very efficient and fast calculations, and this switch might be of interest for relaxations and molecular dynamics runs. Energies should be evaluated with the default setting for LMAXPAW.

Examples that use this tag


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