Dear youngsu<div><br></div><div>thank you for the reply.</div><div><br></div><div><div>the building block of the unit cell i`m working with it is made of sites which are molecules.</div><div><br></div></div><div>then the main point is that i`m working with molecular orbitals.</div>
<div>the wavefunction of each molecular orbital is a combination of atomic wavefunctions of the ions sitting to form each molecule.</div><div><br></div><div>i see difficult to feed this input in WANNIER90 and this is the reason to choose "random" (for 3 of the 4 wavefunctions in the listed case seems to work).</div>
<div><br></div><div>molecular orbitals have in general small overlap and this corresponds to narrow bands.</div><div><br></div><div>cheers,</div><div><br></div><div>Gianluca</div><div><br></div><div><br></div><div><br></div>
<div><br><br><div class="gmail_quote">2011/12/6 이영수 <span dir="ltr"><<a href="mailto:lee0su@kist.re.kr">lee0su@kist.re.kr</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<p>Dear Gianluca,</p>
<p> </p>
<p>I looked through your input file and it seems that it would be really difficult to get WFs having small spreads. </p>
<p>You have very large simulation cell with many many atoms but you start from "random" projections...</p>
<p>I think you should at least give a good initial guess.</p>
<p>In addition, your window seems very narrow and frozen window is almost as large as the whole window. I don't know what kind of WFs you try to get, but s or p or sp hybrid orbitals would cover much larger energy range.</p>
<p> </p>
<p>Hope this helps.</p>
<p> </p>
<p>youngsu<br><br><br></p>
<p style="LINE-HEIGHT:1.2;MARGIN-TOP:0px;MARGIN-BOTTOM:0px" align="justify"><a name="13412a58706d0d09__MailAutoSig"></a><font style="FONT-FAMILY:Gill Sans MT;FONT-SIZE:10pt"> </font></p><font><br>----- Original Message -----</font><br>
<p style="LINE-HEIGHT:1.2;MARGIN-TOP:0px;MARGIN-BOTTOM:0px"><font>From</font><font> : Gianluca Giovannetti [<a href="mailto:gianluca.giovannetti@gmail.com" target="_blank">gianluca.giovannetti@gmail.com</a>]</font></p>
<p style="LINE-HEIGHT:1.2;MARGIN-TOP:0px;MARGIN-BOTTOM:0px"><font>Sent</font><font> : 2011-12-06 17:31:44.0</font></p>
<p style="LINE-HEIGHT:1.2;MARGIN-TOP:0px;MARGIN-BOTTOM:0px"><font>To</font><font> : Jonathan Yates <u></u>,</font></p>
<p style="LINE-HEIGHT:1.2;MARGIN-TOP:0px;MARGIN-BOTTOM:0px"><font>CC</font><font> : <a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a> <u></u>,</font></p>
<p style="LINE-HEIGHT:1.2;MARGIN-TOP:0px;MARGIN-BOTTOM:0px"><font>Subject</font><font> : Re: [Wannier] about the wannier90_hr.dat file</font></p><div class="im"><br><pre><font>_______________________________________________
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