[Wien] Bands above the Fermi edge

[Rocquefelte]

To complete the present comment, it is not needed to rerun "run_lapw". 
You do not need to redo an SCF run to plot the bandstructure with 
additionnal empty states.
So you simply need to run in a non-selfconsistent way lapw1 to 
regenerate the eigenvalues and then lapw2 to calculate the partial 
charges and then the band structure.

Regards

Xavier




yasir saeed a écrit :
> hi
> you should increase emax  at the end of case.in1 file , by default it 
> is 1.5 or 2.0 in new version, and 
>  increase it to 2.5 or 3.0 and run_lapw again
>  hope you understand it .
> regards
>  
> Y. Saeed
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> ------------------------------------------------------------------------
> *From:* Lukasz Plucinski <pluto at physics.ucdavis.edu>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Thu, August 26, 2010 1:40:17 PM
> *Subject:* [Wien] Bands above the Fermi edge
>
> Hello,
>
> I need to calculate band structure up to 20 eV above the Fermi edge.
>
> Could you please let me know which parameters in initialization, SFC, 
> and Bandstrucure should be increased to make this properly ?
>
> Regards,
> Lukasz
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