[CPMD-list] LMAX

[Juerg Hutter]

Hi
>
> I have a question about the parameter LMAX. What exactly does this mean. Should
> it be set to the highest channel calculated in your psp file, or is it
> something different. The reason that I ask is that I have a psp for which I
> have calculated both s and p channels, yet the results I get for LMAX=S "make
> more sense" (they are consistent with other codes where this parameter does not
> need to be specified).

LMAX is the highest angular momentum that is treated explicetely in the
pseudopotential calculation in CPMD. This applies to all pseudopotentials
that are specified in a semi-nonlocal form. In contrast to many other
codes, the transformation from the semi-nonlocal to fully nonlocal form
using the Kleinman-Bylander method is done within CPMD. This allows
you to flexibly choose different parts as local and include more or
less angular components in the calculation.

regards

Juerg Hutter


>
> Thanks in advance,
>
> Isaac
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