<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I am a bit confused about the names of the oces. in any case. the number of empty states is always important in GW calculations. recent implementations of GW in QE (I do not know how they are called, GWW, or maybe GWL) use implicit methods that sum over all of the empty states. when emty states are explicitly summed, the number of them is never a god measure of the quality of the calculation. the energy cutoff below which empty states are included in the sum should be used instead, IMHO. SB<div> <br><div><div>On Jun 21, 2010, at 9:47 AM, ali kazempour wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;">Dear Stefano<br>Thanks for reply. I have another question:<br>In GW calculation the number of empty states is important, But as I found in GWW It is independent of empty states Unlike SAX( that the nbnd is 4*valence band)? Am I right?<br>Thanks<br><br>Ali Kazempour<br>
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<br>
<br>
Fritz-Haber-Institut fax : ++49-30-8413 4701<br>
der Max-Planck-Gesellschaft<br>
Faradayweg 4-6 e-mail: <a href="mailto:kazempou@fhi-berlin.mpg.de">kazempou@fhi-berlin.mpg.de</a><br>
D-14 195 Berlin-Dahlem / German<br><br>--- On <b>Sun, 6/20/10, Stefano Baroni <i><<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>Subject: Re: [Pw_forum] GWW for metal<br>To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Date: Sunday, June 20, 2010, 11:52 PM<br><br><div id="yiv435213042">NO - SB<div><br><div><div>On Jun 21, 2010, at 8:00 AM, ali kazempour wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">Dear all<br>Can GWW be used for obtaining QP spectra in metals or unpaired states?<br>Thanks a lot<br><br>Ali Kazempour<br>
<br>
<br>
<br>
Fritz-Haber-Institut fax : ++49-30-8413 4701<br>
der Max-Planck-Gesellschaft<br>
Faradayweg 4-6 e-mail: <a rel="nofollow" ymailto="mailto:kazempou@fhi-berlin.mpg.de" target="_blank" href="x-msg://16/mc/compose?to=kazempou@fhi-berlin.mpg.de">kazempou@fhi-berlin.mpg.de</a><br>
D-14 195 Berlin-Dahlem / German</td></tr></tbody></table><br>
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<span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; "><div style=""><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; "><div style=""><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; "><div style=""><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; "><div style=""><div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">---</span></font></div><div style="margin:
0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><a rel="nofollow" target="_blank" href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; line-height: normal; font-size-adjust: none; font-stretch: normal; min-height: 14px; font-size: 12px;"><br style="font-size: 12px;"></div><div style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; line-height: normal; font-size-adjust: none; font-stretch: normal; min-height: 14px; font-size: 12px;"><span class="Apple-style-span" style="font-size: 14px;"><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br></span></font></div></span></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">send me MS Word or PowerPoint attachments</span></font></div><div style="margin: 0px;"><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"> </span></font><font class="Apple-style-span" color="#0023e9" size="3"><span class="Apple-style-span" style="font-size: 12px;"><a rel="nofollow" target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023e9" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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