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

[Jiayu Dai]

Dear Users,

I have a question about the generation of pseudopotential(PP): how to consider
more electrons as valence electrons? For example, the configurations of Al is 1s2
2s2 2p6 3s2 3p1, and we usually consider 3s2 3p1 as valence electrons. Now, i want
consider 2s2 and 2p6 as valence electrons also. Then, i should generate new PP. I
used the configuration in inputfile of ld1.x

[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. I knew if i treat the 2s and 2p electrons
as semicore states, this propblem can be considered partly. But the question is
how to consider them as semicore states? Can they be like this?

[He] 2s2 2p6 3s0 3p0 3d0
3
2S  1  0  2.00 0.00 1.60  1.60
2P  2  1  6.00 0.00 1.60  1.60
3D  3  2  0.00 0.05 2.30  2.30  

Here, the cutoff energy will be tested after the generation of PPs.

Thanks in advance.

Jiayu





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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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