<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 05/ott/2011, alle ore 18.28, pari shok ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"><font size="-1">Dear Gabriel,<br>Thank you very much for your answer.<br>The
original problem that I need to solve is getting the local density of
states on different planes of the structure. As you know, QE calculates
3D-DOS of the structure and I need to convert it to quasi-2D-DOS,
somehow.<br></font></blockquote><div><br></div>What is "quasi-2D-DOS"? Could you please make an effort to define better the quantity that you want to plot?</div><div><br><blockquote type="cite"><font size="-1">
This is what is done by "Takahiro Yamasaki et al.", in "Geometric and
electronic structures of SiO2/Si(001)… interfaces"; they divided the
unit cell into 1.0 a.u. (50.529 Å) thick slices parallel to the
interface, and specify each slice as a local region, and then define a
local density of states for each region. </font></blockquote><blockquote type="cite"><font size="-1">
I need to do the same thing for my structure, and I was wondering if (and how)I can get it with QE.<br></font></blockquote><div><br></div><div>Again, so how do they define that? Sorry, I'm not going to read that paper to understand what you need...</div><br><blockquote type="cite"><font size="-1">I know ILDOS is the integration in a range of energy.<br>What
I wanted to do was finding ILDOS on planes (I don't know how) for a
very small fraction of energy each time to get them all in a wide range
of energies to have a rough estimate of LDOS on the parallel planes.<br>
My structure is hexagonal with vacuum in z direction. I got all the
x0(i)=0 (I thought I didn't need to change the origin given by x0(i),
while I change e3) and iflag=2.<br></font></blockquote><div><br></div><div>Please read CAREFULLY the INPUT_PP documentation and example01, as I suggested in my previous email. Since you want a 2D plot you need to use iflag=2 (as you do), so the e3 vector will NOT be used. Instead, you'll definitely need to change x0 if you want to plot the ILDOS on different planes.</div><div>Suppose your planes are normal to the z axis. Then e1 and e2 need to be chosen according to the size and shape of the basal plane of your unit cell (you could take the first and second unit vectors of the hexagonal cell, see INPUT_PW), while z will run from (0,0,0) to (0,0,celldm(3)), for instance.</div><br><blockquote type="cite"><font size="-1">I need to get 2D-DOS for further calculation, thus I don't need to visualize, just the data.<br>
A couple of months ago, I thought that I might have got LDOS on planes
by summing the partial projected DOS of all atoms at the interface
(which I guess it was silly).<br></font></blockquote><div><br></div>PDOS != LDOS</div><div><br><blockquote type="cite"><font size="-1">If you (or anybody) could give me hints, I would really appreciate.<br></font></blockquote><div><br></div>I did, now I hope you make your best to understand and go on by yourself.</div><div><br></div><div><br></div><div>GS</div><div><br><blockquote type="cite"><font size="-1">
Yours<br>P Shock<br>PhD candidate UMD</font>
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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-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: 0px; "><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; "><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"></span><br class="Apple-interchange-newline"></span>
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