<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hello,<div><br><div><div>Il giorno 25/feb/2011, alle ore 17.58, pari shok ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hello,<br>I was wondering how I could possibly get the STM (or other post processing calculations) on the surface of a hexagonal structure.<br>If I define the vectors as:<br>e1(1):1 e1(2):0 and e1(3):0 <br>e2(1):0 e2(2):1 and e2(3):0<br>
and the origin as:<br>x0(1):0 x0(2):0 x0(3):the slab length (say 20 Angstroms),<br>
will it cover the <b><u>entire surface</u></b> of the hexagonal structure?<br></blockquote><div><br></div><div>I don't think so. The documentation says:</div><div><br></div><div><div> !!! x0, e1, e2 are in alat units !!!</div></div><div><div><br></div><div>which usually means that these vectors are in a cartesian frame of reference and in units of celldm(1).</div><div><br></div><div>Moreover, it also says</div><div><br></div><div><div> Variables: e1(i), e2(i), i=1,3</div><div> </div><div> Type: REAL</div><div> Description: 3D vectors which determine the plotting plane</div><div> (must be orthogonal)</div></div><div><br></div><div>while the vectors which define the basal plane of the hexagonal lattice are obviously not orthogonal.</div><div><br></div><div>If you need to visualize the charge in planes which are normal to one of the crystal axes you can use iflag=3 and output_format=5.</div><div>Then open the file with xcrysden, visualize the grid data (menu on the top right) and select the plane you want. Finally you can make nice eps, jpeg, png, ... figures.</div><div><br></div></div><blockquote type="cite">I appreciate your help.<br></blockquote><div><br></div><div>You're welcome. However we appreciate that you sign with your affiliation too. Thanks!</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><br><blockquote type="cite">P Shok<br>
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<div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline"></span><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; ">§ 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>
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