[Wien] lda+u initialization problem

Saeid Jalali s_jalali_a at yahoo.com
Fri Nov 3 01:44:59 CET 2006

There are several approaches to play with occupation numbers:
  i) You can do it with constant density matrix using -orbc flag for some  iterations, and then let be self-consistantly changed the occupation  numbers of the density matrix.
ii) Open core treatment, see the FAQ.
  iii) The following more sophisticated way given by Pavel:
Momar Diakhate <diakhate at physik.uni-kassel.de> wrote:  Dear wien2k users,

I am doing lda+u calculations for SmS. I manage to do a calculation with six 
electrons in the samarium f shell. I was wondering what is the easiest way to 
perform a calculation with 5 electrons in the f shell. I already read the 
user guide and i looked at the mailing list archive but i haven't found how i 
can initialize such calculation. 
thank you for your help!
regards, momar,
 Momar Diakhate               www.physik.uni-kassel.de
 diakhate(!at!)physik.uni-kassel.de | Theoretische Physik,
                             | FB 18, Universitaet Kassel
       | Heinrich-Plett-Str.40,
       | 34132 Kassel, Germany
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Wien at zeus.theochem.tuwien.ac.at

Sincerely yours,
S. Jalali.
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Dep. of Phys.  :+98-0311-793 2435
Office                          :+98-0311-793 2430
Fax No.           :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
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