Dear <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Koushik:</span><div><font color="#222222" face="arial, sans-serif"> In the following website, I gave an example of graphene nano-ribbon. I hope it is useful to you ：）<br>
</font><div><a href="http://blog.sina.com.cn/s/blog_5f15ead20100d3wp.html">http://blog.sina.com.cn/s/blog_5f15ead20100d3wp.html</a><br><br><div class="gmail_quote">On Sat, May 4, 2013 at 1:37 PM, koushik pal <span dir="ltr"><<a href="mailto:koushik.pal.physics@gmail.com" target="_blank">koushik.pal.physics@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div><div>Dear Prof. Paulatto,<br></div>I want to know one more thing about charge density visualization. If I have understood properly your answer , to visualize the contribution from a specific point "k" and band "n", which is the square modulus of the wavefunction<br>
\psi_{k,n}, first I have to do a scf calculation on a regular k-mesh, secondly I have to do a nscf calculation at that particular "kpoint" in the BZ and then I have to run pp.x with "plot_num =7" and "<b>kpoint =1" (is this correct?</b>).<br>
</div><div>I am not sure about <b>"kpoint=1"</b> because in the scf output file "kpoint=1" means the \Gamma point. <br></div><div><br></div>Thanks a lot.<br><br></div>With Regards,<br></div>Koushik<br>
</div>MS student<br></div>JNCASR<br></div>Bangalore-560064<br></div>India<br><div><div><div><div><div><div><div>
<div><div><br><br clear="all">> Dear PW users,<br>
> I need some clarifications on the input file of pp.x. In the &inputpp<br>
> namelist, what does the "kpoint" mean?<br>
> To be specific, If I want to visualize the charge density of a<br>
> particular band ("kband") at any arbitrary k-point in the Brillouin<br>
> zone (e.g at Gamma (0, 0, 0) and Z(0, 0, 0.5)) what "kpoint" (integer)<br>
> values should I specify in each case in the &inputpp namelist?<br>
> Thanks in advance.<br>
Dear Koushik,<br>
the charge density is obtained after a sum over the occupied k-points<br>
and bands, so you cannot print it for a single k-point.<br>
<br>
On the other hand, you can plot the contribution from a specific point<br>
"k" and band "n", which is the square modulus of the wavefunction<br>
\psi_{k,n}.<br>
<br>
The value of "kpoint" in &inputpp is the index of the k-point, as listed<br>
in the output of pw.x. If you want to plot a specific point that is not<br>
in the list you will have to do a nscf calculation first.<br>
<br>
best regards<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
phone: <a href="tel:%2B33%20%280%291%2044275%20084" value="+33144275084" target="_blank">+33 (0)1 44275 084</a> / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<span class="HOEnZb"><font color="#888888"><br>-- <i><br></i><br>
</font></span></div></div></div></div></div></div></div></div></div></div>
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Hui Wang<br>School of physics, Fudan University, Shanghai, China
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