[Wien] A question about Al-L2,3 ELNES edge

[Peter Blaha]

2 ways to solve this:

Use as large as possible spheres for Al and choose a separation energy
such that Al-2p is in the core. Check the core leakage, which should not
be too large (but maybe a small miss is tolerable)

Perform a "2-window" calculation. This is a bit "tricky" but should be
the optimal solution.
After the "normal init_lapw" do:
cp case.in1 case.in1s   (or in1c -> in1cs)
cp case.in2 case.in2s

Edit these files and put proper EMIN values in case.in1 (so that the Al
2p states are NOT included; this should lead to a message like X
EIGENVALUES below yy) , proper NE values in in2/in2s  (The in2
calculation should calculate all valence states except the Al 2p; the
in2s should only calculate the Al 2p states).

I haven't done this for a long time, but it should still work.

For the XSPEC/TELNES calculations you would have to put the 2p state
into case.inc anyway; or you could also use "optic" to calculate this.


lu wei schrieb:
> Dear All;
>      I want to simulate Al atom L2,3 edge ELNES. Since L2,3 edge 
> corresponde to 2p->3d transition. To consider core hole effect, I have 
> to reduce one electron from Al 2p state (one Al in supercell). Am I right?
>      However, when we use the recommed energy -6 Ry to seperate core 
> state, 2p state does not include in the core state ( I did not find 2p 
> state in case.inc ). So how can I resolve this problem?
> Thank you in advance !


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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