[Pw_forum] Using multiple s shells

[Paolo Giannozzi]

On Thursday 04 August 2005 18:02, Stephen Daunheimer wrote:

>        eminld=-20.0,
>        emaxld=20.0,

that's a lot: remember that energies here are in Rydberg

> 3S  1  0  2.00  0.00  1.0800  1.2000
> 3S  1  0  0.00  2.30  1.0800  1.2000
> 3P  2  1  6.00  0.00  1.2800  1.3500
> 3P  2  1  0.00  1.50  1.2800  1.3500
> 4S  3  0  1.00  0.00  3.9800  4.2000
> 4S  3  0  0.00  0.50  3.9800  4.2000

maybe you should try to use just 2 channels for S states. 
The simplest choice would be to use the 3S and 4S bound 
states, but I think this is not (yet) implemented: you should 
use the 3S state and an unbound state at an energy not too 
far away from that of 3S, I think, because pseudo-orbitals 
with nodes are not supported

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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