[Wien] esepar0 and eseparmin

[Gavin Abo]

The statement is not correct.  See section "7.7.3 Input" of the WIEN2k 
14.2 usersguide (page 124) [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it says 
that "EF-esepermin" is the start energy for the search and eseper0 is 
the minimum gap width.  It is known that there are typographical errors 
[ 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02072.html 
] on page 40 (pdf page 52) with regards to esepermin and eseper0 in 
"Density Functional Theory and the Family of (L)APW-methods:a 
step-by-step introduction" [ 
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf ].

On 6/21/2015 1:26 AM, Seyyed Amir Abbas Emami wrote:
>
> dear users wien2k
>
>
>     ​ As i know esepar0 is  initial energy for searching low and high
>     states and eseparmin is minimum gap for seperation low and high
>     states.
>     Now i have two question:
>     Is the above statement correct?
>     How can i determine esepar0 and eseparmin from DOS? (  i read all
>     lecture about that but i am not sure )
>
>     Moreover  in scf2 there is a sentence like:
>
>     Energy to separate low and high energystates: -1.200
>
>     and usually there is a gap at that energy. Now can i use the width
>     of that gap as a eseparmin?
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150622/af50e2bd/attachment.html>