[Wien] How to select PRATT and BROYD in case.inm_st and case.orb?

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Tue Apr 3 16:53:36 CEST 2007


Never touch the line with pratt in case.orb (I think the usersguide 
mentions this explicitely -- did not check)

Stefaan


> Dear wien2k users,
> Thank you very much for your attentions and appreciate. I have used 
> LDA+U approximation for take of calculations. I don't know whether 
> PRATT and BROYD commands also mixing factor are the same or different 
> in case.inm_st and case.orb. In other words, when I select BROYD with 
> 0.1 mixing factor in case.inm_st, do I allow changing PRATT to BROYD 
> with 0.1 mixing factor in case.orb.
> Sincerely yours,
> H.A.Rahnama  
>
> ------------------------------------------------------------------------
> No need to miss a message. Get email on-the-go 
> <http://us.rd.yahoo.com/evt=43910/*http://mobile.yahoo.com/mail>
> with Yahoo! Mail for Mobile. Get started. 
> <http://us.rd.yahoo.com/evt=43910/*http://mobile.yahoo.com/mail>
>
>------------------------------------------------------------------------
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  
>


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm



More information about the Wien mailing list