<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear P. Shok,<br><div><div>Il giorno 02/ott/2011, alle ore 17.25, pari shok 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>Hi.<br>I got obsessed </blockquote><div><br></div>Obsessed? OMG, take it easier!</div><div><br><blockquote type="cite">with finding LDOS on parallel planes of a structure and I am trying to find a way to get some results.<br>In the last attempt, I calculated ILDOS on the plane denoted by:<br></blockquote><div><br></div><div>First, do you want to compute LDOS and visualize it on a plane or integrate it on a slice of the unit cell?</div><div>ILDOS is usually referring to LDOS integrated over an ENERGY range, but in your last email you were confusing the space and energy integrals...</div><br><blockquote type="cite"> e1(1) = 1,<br>
e1(2) = 0,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 1,<br> e2(3) = 0,<br> e3(1) = 0,<br>
e3(2) = 0,<br> e3(3) = 0, <br>in the hope that I get the ILDOS on the plane at the bottom of the structure, and the other time with:<br> e1(1) = 1,<br>
e1(2) = 0,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 1,<br> e2(3) = 0,<br> e3(1) = 0,<br>
e3(2) = 0,<br> e3(3) = 0.5, <br>for getting ILDOS on the plane in the middle of the structure.<br></blockquote><div><br></div><div>You should first understand carefully what the e1,e2,e3 variables are and what units they use. Moreover, you forgot to specify x0, didn't you?</div><div><br></div><div>Please have a look here:</div><div><a href="http://www.quantum-espresso.org/input-syntax/INPUT_PP.html#id4264978">http://www.quantum-espresso.org/input-syntax/INPUT_PP.html#id4264978</a></div><div>The vectors and x0 are in alat units (this means cartesian coordinates, NOT crystal coordinates)! Is your cell cubic or tetragonal?</div><div>Then, what did you specify for x0?</div><div><br></div><div>I would strongly suggest you to run and understand example05 before going on.</div><div><br></div><blockquote type="cite">However, to my surprise, the results are just the same for the same range of the energy.<br></blockquote><div><br></div><div>Of course, if you have used iflag=2 (which I can just guess, since you did not report the complete input), then e3 is not used (you have to define a portion of plane, how many vectors do you need, once you have given the origin x0?).</div><div><br></div><div>HTH</div><div><br></div><div><br></div><div>GS</div><br><blockquote type="cite">
I was wondering whether the post possessing is working properly or I made a mistake.<br>I really appreciate your help and suggestion.<br>P. Shok<br>PhD candidate at UMD.<br>
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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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