Dear Madam,<br><br>May be my question was not clear to all. originally my question was the same . That as u suggested do a scf and then a nscf with the nbnd and regular mesh of k points. What i want to know , that in nscf calculation i have to give <br>
kpoints {automatic}<br>4 4 4 <br>or like<br>Kpoints<br>72<br>0 0 0<br>0 0.1 0<br>/<br>/<br>0.5 0 0<br><br>and i asked that if i have to give k points in second option, How to give that ???? can i give these 72 k points generated by the scf output ????<br>
Thnaks<br>Dev Sharma,<br>Unoveristy of Delhi<br><br><div class="gmail_quote">On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <span dir="ltr"><<a href="mailto:ferretti@mit.edu">ferretti@mit.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
<br>
Hi,<br>
<div class="im"><br>
> Sir, i want to calculate dielectric constant as a function of frequency. I<br>
> have read the manual And it is written there that<br>
> Epsilon.x doesn't support the reduction of the k-points grid into the<br>
> unreducible Brillouin zone, so the previous PW runs must be performed with a<br>
> uniform k-points grid and all k-points weights must be equal to each other,<br>
> i.e. in the k-points card the k-points coordinates must be given manually in<br>
> \emph{crystal} or \emph{alat} or \emph{bohr}, but not with the<br>
> \emph{automatic} option.<br>
> Thanks<br>
><br>
<br>
</div>I think this is correct..<br>
a good procedure could be first to run a scf calculation using whatever<br>
symmetrized kpt-mesh. Then you can run a nscf calculation with a suitable<br>
number of empty bands (according to your needs) and a regular mesh of kpts<br>
over the whole BZ.<br>
<br>
andrea<br>
<br>
DMSE, MIT<br>
Massachusetts<br>
<div><div></div><div class="h5"><br>
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