[Wien] open core Ge 3d

[Michael Gurnett]

I'm still looking for a way to deal with Ge 3d electrons in such a way that I can easily remove 0.5 electron from any given atom in the unit cell. As I haven't been able to get this working for Ge 3d at valence electrons (which they are with an energy of approx. -1.5 ryd), I need to try something else (unless someone knows how to do this and can help me).

I was looking at the mailing list and found the following

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On Thu, 14 Aug 2003, Dr. B.R.Sahu wrote:

|
| Dear wien users
|
|      I have a system with Tantalum(xenon core, 4f orbital full(14
| electrons), 5d and 6s valence).
|
| instgen put 4f orbitals in valence subset of the basis. We would
| like to put it in core ie ([xe]4f) as core.
|
| Do I have to go for "open core" treatment explained in FAQ or there
| is a way to get around without open core or LDA+U treatment.


This is not an open core, so you can change by hand your
 .inc (add two lines for 4f orbitals),
 .in1 (remove l=3 line from the valence orbitals) and
 .in2 (correct total number of valence electrons)

- but why do you want this??? 4f in Ta are quite impoerant,
at least for correct total energies.

Good luck,

Andrei Postnikov
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Would this work for the case of Ge 3d placing them as core and as such be able to be handled like any other core electrons

Really hope someone here can help


Thanks 

Michael



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Michael Gurnett
Dept. of Physics,
Inst. of Engineering Sciences, Physics and Mathematics,
Karlstad University,
S-651 88 Karlstad, SWEDEN
Tel. +46 54 700 2175, Fax. +46 54 700 1829,
Mobile phone +46 70 590 6495
E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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