[Wien] open core Ge 3d

[saeid jalali]

Open core is a trick to get (somewhat) ride of the shortcoming of LDA/GGA in treating strongly correlated electrons.
 
This trick as discussed below contains 3 main steps, where for your case (reducing properly the number valence electrons) Ge 3d must be added to the core orbitals and then removed from the valence states. Thus if you would only transfer 0.5 electrons of 3d from valence to the core states, then the reminded 9.5 electrons of each Ge 3d will be self consistently distributed among 4s and 4p orbitals of Ge and the other valence orbitals of the other atoms (if there exist in your case). This is identical (to force) to change the character of at least 9.5 electrons from l=2 to l=0, l=1, .... Hence it appears that we must first make sure whether the new characters are physically acceptable or not (comparing our results with experiment).

Your,
Saeid.
Michael Gurnett <michael.gurnett at kau.se> wrote:
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
 
---------------------------------------------------------------------------------------------------
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
----------------------------------------------------------------------------------------------------
 
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
 
 
 
----------------------------------------------------------------
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/
-----------------------------------------------------------------



__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050223/8d45f610/attachment.html