[Pw_forum] files for PP and guess

[Prasenjit Ghosh]

Dear Anna,

For any calculation you need to choose a well converged value of ecutrho.

However, for DOS and STM, since one needs to do integration over the
Brillouin zone, one should use large no. of k-points, much more than one
uses for a typical scf or relaxation cal.

Prasenjit.



On 04/09/2008, Anna Maria Ferrari <anna.ferrari at unito.it> wrote:
>
> YES yes you are right
>
> two more questions:
>
> 1) i need to calculate properties, DOS and STM images
> i need a good charge density...
>
> I suppose i need a better value of ecutrho than default
> but i see in the manual i can also change nr* and nr*s.
>   What are the relevant keywords to improve accuracy for STM? and how large
> they should be with respect to default values?
>
> 2) in plot x0* ed e1* coordinates are refered to the crystal coordinates?
> (or the a_0 ones)
>
> thanks again
> anna
>
>
>
> >
> > On Sep 3, 2008, at 20:54 , anna.ferrari at unito.it wrote:
> >
> >> reading the pw_forum i'm learning about a lot of keyword
> >> (as $wf_collect )  i didn't know  (are not in the PW doc files)
> >
> > they are, they are...
> >
> >> where i can find a complete list of keywords and their settings
> >
> > Doc/INPUT_PW.*
> >
> >> and i see i have a $prefix.wfc* file for each processor,
> >> what i can do if  i need to change the number of processors?
> >
> > this is exacty what the wf_collect option is good for
> >
> > Paolo
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
              +39 3807528672 (M)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080904/5e882bf6/attachment.html>