[Pw_forum] change the refeeeeeeeeence

[ali kazempour]

Dear All
 For Zn (d=10) the d orbital is fully occupied. I want to change the reference to d=9. Which parameter should be modified?
If then I want to do LDA+U calculation,should I also modify the 
occ_loc=5 in tabd.f90 and set_hubbard.f90
 thanks a lot

Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090804/e2136e5d/attachment.htm