[Wien] RE : Re: Shift of potential

[Saeid Jalali]

> What do you mean by reduce
>the potential?
The case.inc is an input file of the atomic lcore program. In core states
eigenvalues should be negative, because positive eigenvalues are not
bounded. In crystalline environment out of core states the eigenvalues are
positive. Thus it is necessary to shift the potential downwards to make the
eigenvalues suitable for the lcore program. 

>using shift of potential, does it
>affect the results when I use it to calculte
>electronic properties
>of solids.

You should know what you would like to do. The shift is necessary only for
the case that you would like to put some valence states into the core
states.

Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office              :+98-0311-793 4176
Fax No.           :+98-0311-793 2409
E-mail              :sjalali at phys.ui.ac.ir
Homepage        :http://sci.ui.ac.ir/~sjalali
www                :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

>-----Original Message-----
>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of zoulikha charifi
>Sent: Sunday, December 02, 2007 10:47 AM
>To: A Mailing list for WIEN2k users
>Subject: [Wien] RE : Re: Shift of potential
>
>Dear Saeid
>Thank you for your reply. What do you mean by reduce
>the potential? using shift of potential, does it
>affect the results when I use it to calculte
>electronic properties
>of solids.
>best regatds
>Z.Charifi
>
>
>
>
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