<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 27/apr/2011, alle ore 13.20, Masoud Nahali ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><pre><font size="2"><b>Dear Mehrnoosh<br><br>I think that a</b><b>tomic states on different atoms are not orthonormal which makes PDOS-tot different from DOS. </b></font></pre></blockquote><div>This statement is not true, please see the header of PP/projwfc.f90:</div><div><br></div><div><div>!-----------------------------------------------------------------------</div><div>PROGRAM projwfc</div><div> !-----------------------------------------------------------------------</div><div> !</div><div> ! projects wavefunctions onto orthogonalized atomic wavefunctions,</div><div> ! calculates Lowdin charges, spilling parameter, projected DOS</div><div> ! or computes the LDOS in a volume given in input as function of energy</div><div><br></div></div><div><br></div><div>and moreover it is not the point. </div><div><br></div><div>The set of atomic states used in projwfc is not complete with respect to the plane wave basis set, i.e. in the general case of a 3D calculation for a solid you cannot make a complete expansion of the KS states using that atomic basis.</div><div><br></div><div>Please follow similar threads in the forum archives, like this </div><div><a href="http://www.democritos.it/pipermail/pw_forum/2008-August/009801.html">http://www.democritos.it/pipermail/pw_forum/2008-August/009801.html</a></div><div>and read</div><div>Sanchez-Portal et al., Solid State Comm. 95, 685 (1995)</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><br><blockquote type="cite"><pre><font size="2"><b>I hope it helps.<br><br><br></b></font></pre><div><div style="text-align: center;">
<div style="text-align: center;"><font size="1"><span style="font-size: small;"><span><span style="font-size:9pt;line-height:14px;font-family:'Comic Sans MS';color:black">Best Wishes</span></span><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"></span></span></font><br>
<font size="1"><span style="font-size: small;"><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"></span></span></font><br><font size="1"><span style="font-size: small;"><span style="font-size: 9pt; line-height: 14px; font-family: 'Comic Sans MS'; color: black;"><span> Masoud</span></span></span></font><br>
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</span><span>--------------</span><br><span>Masoud Nahali, Ph.D Student at Sharif University of Technology<br><br></span></span></span></font></div><pre><br><font size="2"><b>>Mehrnoosh Hazrati</b> Wrote on W<i>ed Apr 27 08:35:51 CEST 2011</i><br>
</font><font size="2"><br>>Hi dear QE users,
>I have a question about DOS diagram : what is the difference between DOS
>gained of the dos.x code and PDOS_tot gained of projwfc.x code output ?!
>Regards</font></pre><font size="2"><br><br></font><br clear="all"><div><font size="1"><span style="font-size:small"><span><span style="font-size:9pt;line-height:14px;font-family:'Comic Sans MS';color:black"><br>
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