[Pw_forum] GWW

[Geoffrey Stenuit]

Dear Ali,

To plot the DOS, you just have to do a SCF first. The nscf part can  
actually be avoid.
What is important, is to have the wavefunctions (WFs) and the  
eigenvalues of all the
states you want to compute the DOS. You can do this immediatly only in a SCF
calculations. After this step, the code projwfc.x will check if a file  
bands.dat exists and (if yes) replaces the DFT eigenvalues by the GW  
eigenvalues (WFs are unchanged since we do a G0W0
calculation).
Concerning the fact you want to do only the SCF part, to my understand, the
accuracy of the empty states is less when you do only a SCF. A non-scf  
calculations will provide accurate filled and empty states (WFs and  
eigenvalues).

Please also do not forget our GWW code computes only the states at the  
GAMMA POINT.

Regards,

Joe


Quoting ali kazempour <kazempoor2000 at yahoo.com>:

> Dear all
>  In example02 of GWW part in cvs versions, at the end the file   
> bands.dat will be generated.
> If we want to plot GW density of state How can I do that? Is it   
> enough to run projecwfc.x or we have to again run scf and nscf?if   
> yes, whether by gamma point or a path in nscf?
> thanks a lot
>
> Ali Kazempour
>
> Physics department, Isfahan University of Technology
>
> 84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
>
> Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375
>
>
>



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