[Pw_forum] band and dos input files in xcrysden

[Tone Kokalj]

On Sat, 2009-02-21 at 13:05 -0300, Eduardo Ariel Menendez Proupin wrote:
> One simple idea is to add a submenu to the menu  "File/New from here"
> So, if I have an open pw.x input, when I select "File/New from here"
> it will make the new file inheriting all the properties: in this case
> outdir and prefix. I would also set by default fildos = prefix.dos. 

What an excellent idea!

> Emin and Emax are the minumum and maxima of the Kohn-Sham eigenvalues
> that can be taken from the pw.x outputs.

But this is the default (so why bother)!?

> A different strategy may be to have a menu Project and from the
> Project menu, select kinds of input fiiles or tasks. If one selects
> task  DOS, ...

This is very good ideas as well. In such a task PWgui can produce three
main pages: scf input, nscf input, and dos input. In the nscf input only
those variables could be displayed that are of interest, and they can
also be automatically set to some default values.

> for example, then pwgui can  create the three input files and display
> a reminder of the sequence of calculations to be done.

Instead of reminder, pwgui can actually offer to make all requested calculations.

Thanks for your useful suggestions.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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