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 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ 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] :[email protected] :[email protected] :[email protected] :[email protected] Homepage :http://sci.ui.ac.ir/~sjalali www :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
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