[Pw_forum] How to consider more valence electrons in Pseudopotentials?

[Lorenzo Paulatto]

In data 07 ottobre 2009 alle ore 13:47:35, Jiayu Dai  
<daijiayu at nudt.edu.cn> ha scritto:
> [He] 2s2 sp6 3s2 3p1 3d-2
> 5
> 2S 1 0  2.00 0.00 1.60 1.60
> 2P 2 1  6.00 0.00 1.60 1.60
> 3S 3 0  2.00 0.00 2.40 2.40
> 3P 4 1  1.00 0.05 2.60 2.60
> 3D 5 2 -2.00 0.25 2.30 2.30
>
> And the errors tell me ps-label wrong.

It is not very clear to me what's your problem, please remember to ALWAYS  
attach the full output of the calculation. Anyway, you are requesting the  
2S pseudo-wavefunction to have zero node and the 3S one to have 2 nodes,  
which is at least awkward. The situation is even worst for the 3P, as for  
no apparent reason you have set their principal quantum number to 4.

Finally, you have put electrons in the 3P norm-conserving orbital and also  
specified a positive energy for it, that will make it unbound. It is not  
necessarily wrong, but I would not do it before having explored any other  
possibility.

Change the input as following and it may work:
5
2S 1 0  2.00 0.00 1.60 1.60
2P 2 1  6.00 0.00 1.60 1.60
3S 2 0  2.00 0.00 2.40 2.40
3P 3 1  1.00 0.00 2.60 2.60
3D 5 2 -2.00 0.25 2.30 2.30


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Lorenzo Paulatto
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