<div><font color="#6600cc" size="4">Dear Gabriele,</font></div>
<div><font color="#6600cc"><font size="4">Thank you so much for your reply.</font><br><br></font></div>
<div class="gmail_quote">On Mon, May 2, 2011 at 10:01 AM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div style="WORD-WRAP: break-word"><br>
<div>
<div>Il giorno 27/apr/2011, alle ore 13.20, Masoud Nahali ha scritto:</div>
<div class="im"><br>
<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>
<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" target="_blank">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">
<div class="im"><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="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt">Best Wishes</span></span><span style="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"></span></span></font><br>
<font size="1"><span style="FONT-SIZE: small"><span style="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"></span></span></font><br><font size="1"><span style="FONT-SIZE: small"><span style="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"><span> Masoud</span></span></span></font><br>
</div><font size="1"><span style="FONT-SIZE: small"><span style="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"><span></span></span></span></font></div><font size="1"><span style="FONT-SIZE: small"><span style="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"><span><br>
</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="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"><br></span></span><span style="LINE-HEIGHT: 14px; FONT-FAMILY: 'Comic Sans MS'; COLOR: black; FONT-SIZE: 9pt"><span></span></span></span></font></div>
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