<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><BR><DIV><DIV>On Jun 14, 2006, at 2:30 AM, Luke Thulin wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"> 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? <BR></BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV>try by yourself. run a calculation for, say, an fcc structure and see whether or not you find two k points which are equivalent by any bubic symmetry operation. (any operation of the cubic group can be seen as the product of a parmutation of the cartesian coordinates - there are seix such permutations - and the change of sign of any of the three coordinates - there are 2^3=8 such operations - for a total of 48=6x8 symmetry operations)</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BLOCKQUOTE type="cite">Or is it at least general practice to reuse the scf calculation results among different nscf calculations along different k paths? <BR></BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV>I do not quite get the question</DIV><DIV><BR><BLOCKQUOTE type="cite">Sorry if this question has been asked, but I seem to be incompentent when it comes to searching the archives.<BR></BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV>never mind: the important thing is to keep learning (and learning how to search archives is not that difficult!)</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>S.</DIV><DIV><BR><BLOCKQUOTE type="cite"> <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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</PRE> </BLOCKQUOTE> </BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">---</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">&</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; ; font-size: 12px; "><BR style="; font-size: 12px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Why? See:</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class="Apple-style-span" color="#0023E9" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></FONT></A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN> </DIV><BR></BODY></HTML>