No, it is not possible. All what case.inst (and lstart) does is
providing a STARTING density for the scf cycle.
Whether you use an o2- ionic density as start or a neutral O may
influence the number of scf cycles, but should not have any other effect.
On 04/10/2013 04:33 PM, Saeid Jalali wrote:
Dear WIEN2k group,
We would like to create a charged vacancy to simulate a charged F-center
(not background charge) in our structure file. We are not sure whether
we can do it by introducing a Watson sphere with radius R-Wat and
charge Q-Wat in case.inst.
We do not know whether it is possible to refer to this sphere and for
example plot the DOS for it. Can we define the charged vacancy in the
structure file? If, yes, what will be the atomic number? If, no, is
there any other tricks to do it?
Any idea in this respect will be highly appreciated.
Sincerely yours,
S. Jalali
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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 4776
Fax No. :+98-0311-793 4800
E-mail :[email protected] <mailto:[email protected]>
:[email protected]
<mailto:[email protected]>
:[email protected] <mailto:[email protected]>
:[email protected]
<mailto:[email protected]>
:[email protected]
<mailto:[email protected]>
Homepage :http://sci.ui.ac.ir/~sjalali
<http://sci.ui.ac.ir/%7Esjalali>
www :http://www.ui.ac.ir <http://www.ui.ac.ir/>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
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