<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span>Hi</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>I think (but I am not sure) that these keywords (bands and nscf) are only inputs by which</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>appropriate subroutines are called. You can follow the codes and see the difference</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent;
font-style: normal;"><span>between these two subroutines. The code's writers have inserted DOS calculations</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>in somewhere in the program and call it in the main program or other subroutine with the name "nscf".</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><span>It is not importrant, I think.</span></div><div></div><div> </div><div>With the Best Regards</div><div><br><br></div><div> Reza Behjatmanesh-Ardakani<br> Associate Professor of Physical Chemistry<br> Address:<br> Department of Chemistry,<br> School of Science,<br> Payame Noor University (PNU),<br> Ardakan,<br>
Yazd,<br> Iran.<br> E-mails: <br> 1- reza_b_m_a@yahoo.com (preferred),<br> 2- behjatmanesh@pnu.ac.ir, <br> 3- reza.b.m.a@gmail.com.</div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Wednesday, December 11, 2013 4:33 PM, H. Lee <hjunlee@gmail.com> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv8826017607"><div dir="ltr"><div><div><div><div><div><div><div>Dear all:<br><br></div>I have a question on the difference between "bands" and "nscf" calculations.<br></div><br>Reading the manuals and readings in this forum, I know that<br>
</div><br>(1) they are all one-step non-self-consistent calculations with use and fix of the charge density obtained in the previous "scf" calculations<br></div>(2) "nscf" calculation is used for calculation of dos and in this "nscf" mode, unlike "bands" mode, the Fermi level and occupation numbers are calculated.<br>
<br></div>But, I can't still understand clearly the difference between these two modes.<br></div>I think that all types of calculations performed in "bands" mode, for example bands calculation, can be performed in "nscf" mode, too. Is it right?<br>
<br></div><div>In addition, I would like to know the case for which only "nscf" mode should be performed, except for the calculation of dos.<br></div><div><br></div>Regards,<br></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br></div> </div> </div> </div> </div></body></html>