[Wien] Using in1new option

[Stefaan Cottenier]

> In both the cases the esepermin and eseper0 are identical. Do the 
> different linearization energies for the 2 metal atoms in 
> *.in1c and *.in1c(with in1new) option affect the results too?
> 
> Secondly, i dont understand how to check whether the default 
> esepermin and esper0 are correct.

Esepermin and eseper0 are always there, but used only when in1new is
specified. Look in the usersguide for their meaning, and see the "DFT
and the family..." book at http://www.wien2k.at/reg_user/textbooks/
(Sec. 6.1.4 ) for a way to check their values -- you'll need the DOS for
that. The point is that you should put these parameters to such values
that the code knows below which energy there are only core-like states
(peaks in the DOS).

Stefaan 

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