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Eyvaz and Stefano,<br>
<br>
Thank you very much for the instruction on k point sampling, I'll look
into getting a copy of the Monkhorst Pack paper. One more quick
issue: To save on computation time, does the automatic k point
sampling for the scf calculation determine by itself which points
comprise the irriducible brillouin zone? Or is it at least general
practice to reuse the scf calculation results among different nscf
calculations along different k paths? Sorry if this question has been
asked, but I seem to be incompentent when it comes to searching the
archives.<br>
<br>
Thanks,<br>
Luke<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a> wrote:
<blockquote cite="mid20060613162650.78416.qmail@web60317.mail.yahoo.com" type="cite">
<pre wrap="">Hi,
</pre>
<blockquote type="cite">
<pre wrap="">Therefore, I'm currently staying with automatic
generation.
</pre>
</blockquote>
<pre wrap=""><!---->This one you have to use for SCF-calculations.
</pre>
<blockquote type="cite">
<pre wrap="">To do band structure plots, is it necessary to
</pre>
</blockquote>
<pre wrap=""><!---->choose > the same number of k points for both the scf
and
</pre>
<blockquote type="cite">
<pre wrap="">nscf calculations, or can less be used for the scf?
</pre>
</blockquote>
<pre wrap=""><!---->You can use the same set of k-points (you should
extract them from scf_output_file) them manually , but
the result would be very ugly. You will not be able
to plot because k-points are not aligned along high
symmetry directions.
So, the answer is "No". You have to generate k-points
along a given directions and then calculate band
energies for these k-points
</pre>
<blockquote type="cite">
<pre wrap="">If I try to enter a list of k points manually so
that I can choose my
path, how do you determine the weights?
</pre>
</blockquote>
<pre wrap=""><!---->Put them as 1.0, they are not used for band structure
calculations.
Actually, I am going to redraw a small set of programs
to get band structure (using Gnuplot) for cubic and
hexagonal lattices, at least. Hopefully it would be
useful for beginners.
Bests,
Eyvaz.
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