<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Dear QE
Users</span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">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.<o:p></o:p></span></p><p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;
mso-char-indent-count:0;mso-list:l0 level1 lfo1"><!--[if !supportLists]--><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";mso-ascii-theme-font:
major-latin;mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
mso-hansi-theme-font:major-latin;mso-bidi-font-family:Cambria;mso-bidi-theme-font:
major-latin">1)<span style="font-stretch: normal; font-size: 7pt; line-height: normal; font-family: 'Times New Roman';">    
</span></span><!--[endif]--><span lang="EN-US" style="font-size:12.0pt;
font-family:"Cambria","serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
major-latin">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;text-indent:-18.0pt;
mso-char-indent-count:0;mso-list:l0 level1 lfo1"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";mso-ascii-theme-font:
major-latin;mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
mso-hansi-theme-font:major-latin;mso-bidi-font-family:Cambria;mso-bidi-theme-font:
major-latin">2)<span style="font-stretch: normal; font-size: 7pt; line-height: normal; font-family: 'Times New Roman';">    
</span></span><!--[endif]--><span lang="EN-US" style="font-size:12.0pt;
font-family:"Cambria","serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
major-latin">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 ˇ°calculationˇ±
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;text-indent:-18.0pt;
mso-char-indent-count:0;mso-list:l0 level1 lfo1"><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;text-indent:-18.0pt;
mso-char-indent-count:0;mso-list:l0 level1 lfo1"><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 lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Regards<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Evan<o:p></o:p></span></p><p class="MsoNormal">





















</p><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">University
of South China <o:p></o:p></span></p></div><br><br><span title="neteasefooter"><p> </p></span>