[Wien] Electron charge density

[Rocquefelte]

1. After the SCF, look at the file case.scf to see the energy position 
of the semicore states

2. Modify the Emin value in the file case.in2 file in such a way to 
avoid them in the electron charge density calculation.  It should be 
around -1 Ry if I remember.

x lapw2

3. Follow the procedure proposed by the w2web interface

4. More details are provided in the userguide

Regards

Xavier





Le 5/11/2013 1:20 PM, Mamta Chauhan a écrit :
> Dear Users,
>
> I am calculating electron charge density for the first time for TiC 
> compound. Kindly, suggest me how to remove semi core states in this 
> calculation.
>
> With Regards,
> Mamta
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130511/a90c29e1/attachment-0001.htm>