<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Mashiat Alaaii,<div><br><div><div>Il giorno 17/ago/2011, alle ore 15.31, mashiat alaaii ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">Dear All,<br>This is my second email and I highly appreciate your help in this regard.<br></blockquote><br>Before posting again, please take your time to read:</div><div><br><a href="http://www.quantum-espresso.org/wiki/index.php/Pw_users">http://www.quantum-espresso.org/wiki/index.php/Pw_users</a></div><div><br></div><div>especially second and second-last points in the list.</div><div><br><blockquote type="cite">
I am working on Si/SiO2 system, at the moment.<br>
<br>
1. I was wondering whether the sum of all LDOS calculated from projected<br>
wavefunction on the Si at the interface can give me the density of interface<br>
states. </blockquote><div><br></div><div>Your terminology is not clear to me, or maybe non-standard. </div><div>Are you speaking about projected-density of states (PDOS) or local density of states (LDOS)?</div><div>To my knowledge they are different objects: the first can be computed by projwfc.x, the second by pp.x, both codes included in the post-processing utilities of QE.</div><br><blockquote type="cite">The question is whether the sum of LDOS of projected wavefunction on<br>
the inter-facial atoms is equivalent to planar local density of state at the<br>
interface.<br></blockquote><div><br></div>It's not clear to me what you want to compare, but if they are quantities that you can get from the PP codes, why don't you give a try and let us know?</div><div>I guess you should compare PDOS integrated up to E_F (and summed over interface atoms) with ILDOS (again up to E_F) integrated over the volume an appropriate interface slab.</div><div><br><blockquote type="cite">
2. If positive, the sum of LDOS of all projected wavefunction on all<br>
atoms at the interface divided by the surface of the interface is by far<br>
higher than the Dit reported from experiment. </blockquote><div><br></div><div>So you did some calculation. Could you please specify what you have computed and how?</div><br><blockquote type="cite">Actually, I am thinking, no<br>
matter how big the structure is, the Dit is still very high. </blockquote><div><br></div>This is very obscure to me. You said that you divided by the surface area...</div><div><br></div><div><br></div><div>Regards,</div><div><br></div><div>GS</div><div><br><blockquote type="cite">I was wondering<br>
whether I miss any point to consider for calculation.<br>
<br>
I really really appreciate your help.<br>
Have a great summer.<br>
M Alaaii
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; 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: medium; 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: medium; 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: medium; 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: medium; 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><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></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"></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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