Dear Anna, <br>
<br>
For any calculation you need to choose a well converged value of ecutrho.<br>
<br>
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.<br>
<br>
Prasenjit.<br>
<br>
<br><br><div><span class="gmail_quote">On 04/09/2008, <b class="gmail_sendername">Anna Maria Ferrari</b> <<a href="mailto:anna.ferrari@unito.it">anna.ferrari@unito.it</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
YES yes you are right<br> <br> two more questions:<br> <br> 1) i need to calculate properties, DOS and STM images<br> i need a good charge density...<br> <br> I suppose i need a better value of ecutrho than default<br> but i see in the manual i can also change nr* and nr*s.<br>
What are the relevant keywords to improve accuracy for STM? and how large<br> they should be with respect to default values?<br> <br> 2) in plot x0* ed e1* coordinates are refered to the crystal coordinates?<br> (or the a_0 ones)<br>
<br> thanks again<br> anna<br> <br><br> <br> ><br> > On Sep 3, 2008, at 20:54 , <a href="mailto:anna.ferrari@unito.it">anna.ferrari@unito.it</a> wrote:<br> ><br> >> reading the pw_forum i'm learning about a lot of keyword<br>
>> (as $wf_collect ) i didn't know (are not in the PW doc files)<br> ><br> > they are, they are...<br> ><br> >> where i can find a complete list of keywords and their settings<br> ><br> > Doc/INPUT_PW.*<br>
><br> >> and i see i have a $prefix.wfc* file for each processor,<br> >> what i can do if i need to change the number of processors?<br> ><br> > this is exacty what the wf_collect option is good for<br>
><br> > Paolo<br> > ---<br> > Paolo Giannozzi, Dept of Physics, University of Udine<br> > via delle Scienze 208, 33100 Udine, Italy<br> > Phone +39-0432-558216, fax +39-0432-558222<br> ><br> ><br>
><br> > _______________________________________________<br> > Pw_forum mailing list<br> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br> ><br> <br> _______________________________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>POST-DOC,<br>ROOM NO: 265, MAIN BUILDING,<br>CM SECTION, ICTP,<br>STRADA COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br> +39 3807528672 (M)