<div dir="ltr"><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node10.html#SECTION00043020000000000000">http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node10.html#SECTION00043020000000000000</a><br><br>"Use <tt>calculation='bands'</tt> if you are interested in calculating
only the Kohn-Sham states for the given set of k-points
(e.g. along symmetry lines: see for instance
<tt><a href="http://www.cryst.ehu.es/cryst/get_kvec.html">http://www.cryst.ehu.es/cryst/get_kvec.html</a></tt>). Specify instead
<tt>calculation='nscf'</tt> if you are interested in further processing 
of the results of non-SCF calculations (for instance, in DOS calculations).
In the latter case, you should specify a uniform grid of points."<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 10, 2015 at 2:19 AM, evan <span dir="ltr"><<a href="mailto:ewan26@126.com" target="_blank">ewan26@126.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">Dear QE
Users</span></p><p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">I am a
beginner of using the QE software, I have searched the forum for the procedures
of band calculation, and I have two questions about this topic.<u></u><u></u></span></p><p style="margin-left:18.0pt"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">1)<span style="font-stretch:normal;font-size:7pt;line-height:normal;font-family:'Times New Roman'">    
</span></span><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">As shown in ~/espresso-5.2.0/PW/examples/example01, there is no
nscf calculations when obtaining the band-structure of bulk Si, Al, Cu and Ni,
the band mode calculation is directly connected with scf mode. However, it was
said from the previous emails that the correct sequence of band calculation is
that, scf-nscf-bands(all by pw.x executable), and then bands.x is employed for
postprocessing.</span></p><div style="margin-left:18.0pt"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">2)<span style="font-stretch:normal;font-size:7pt;line-height:normal;font-family:'Times New Roman'">    
</span></span><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">What is the difference between the nscf and bands calculation modes.
What I have seen the input files are almost all the same except the “calculation”
variable, and the k points are sampled along high
symmetry lines of the crystal. So, can you tell their functions in
obtaining the band structure.</span></div><div style="margin-left:18.0pt"><span style="font-family:Cambria,serif;font-size:12pt;line-height:1.7;text-indent:24pt"><br></span></div><div style="margin-left:18.0pt"><span style="font-family:Cambria,serif;font-size:12pt;line-height:1.7;text-indent:24pt">Any suggestion or comments is
appreciated. Thank you in advance.</span></div><p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">Regards<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">Evan<u></u><u></u></span></p><p class="MsoNormal">





















</p><p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria","serif"" lang="EN-US">University
of South China <u></u><u></u></span></p></div><br><br><span title="neteasefooter"><p> </p></span><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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