Psudopotential for Carbon Atom

Asked by rezabma on 2019-12-02

Dear Users,
As you know, the electronic configuration for carbon atom is "1s2 2s2 2p2". So, its core electrons are "1s2", and the valence electrons are "2s2 2p2". The virtual orbitals (in energy order) are "3s0 3p0 4s0 3d0 ....". However, in the following link, the 3d and 4f are used for pbe-psf file generation:

pe -- file generated from C ps file
    C pb
     0.000 0.000 0.000 0.000 0.000 0.000
    1 4
    2 0 2.000 0.000 #2s
    2 1 2.000 0.000 #2p
    3 2 0.000 0.000 #3d
    4 3 0.000 0.000 #4f
   1.56000 1.56000 1.56000 1.56000 0.01000 -1.00000 small core charge

#23456789012345678901234567890123456789012345678901234567890 Ruler

Is it logical not to use 3s, 3p, and 4s?
I didn't generate PSF file with atom program. but seems that I should generate it for vw by my own.


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Alberto Garcia (albertog) said : #1

The d and f (empty) states are there so that d and f channels for the pseudopotential can be generated.

rezabma (rezabma) said : #2

Dear Alberto,
Thanks for your comment. How do you think if 3d and 4f are replaced by 3s, 3p, 4s, 3d? Is it logical to use virtual 4f orbital for C atom instead of n=3 orbitals? I didn't see the source code, maybe, it generates n=3 automatically when it sees n=4 orbitals in the input.

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