[Pw_forum] another two problems about the pseudopotential

[Paolo Giannozzi]

On Saturday 03 December 2005 04:07, li yan wrote:

> in the example about the generation of the pseudopotential for Al
> given by version 3.0. in the pseudo-gen part, the configuration is
> [Ne] 3s2 3p1 3d-1, while in the pseudo-test part, the configuration
> is [Ne] 3s2 3p1 3d0, why? "negative number flags the unbound states"
> is given by the input_ld1.

the d state is used to generate the local potential, but one should
not attempt to calculate a bound state for 3d. The negative occupancy
is just a flag of this situation.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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