Thank you Dr.Sclauzero and all,<br><br> I've changed the pseudo potential to USPP, set the ecutwfc down to 35, and reduce theepsproj=1.d-5, and I ran the whole procedure to calculate the band structure of my (5,5) CNT again.<br>
<br> This time the procedure runs well and faster until I got to the bands.x step, I got " negative rho (up, down): 0.502E-03 0.000E+00" at the bands.out, and it stopped there. I couldn't proceed further. <br>
<br> My another question is about the K points, I could generate a k point path via Xcrysden, but I couldn't generate the all the k points I need to input manually for the 'nscf' input as in the examples. I defined 50 k points in Xcrysden, however, the final result was only the few high symmetry points I defined. I don't know how to get all the k points the 'nscf' needs? I've tried the kpoints.x, but I don't know how the mesh n1,n2,n3 can be connected to the k point path by Xcrysden, and how I should set up them.<br>
<br> Thanks beforehand for anyone who can explain these things to me, I really appreciate it.<br><br> Best regards.<br><br>Chengyu Yang<br>Material Science, University of Central Florida<br>USA<br><br><br><br><br>
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<div class="gmail_quote">2011/8/2 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch" target="_blank">gabriele.sclauzero@epfl.ch</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div style="word-wrap: break-word;"><br><div><div>Il giorno 29/lug/2011, alle ore 21.16, chengyu yang ha scritto:</div><div><br><blockquote type="cite">Dear All,<br> After two hours , my transmission calculation comes out a result. </blockquote>
<div><br></div></div><div>And you couldn't wait for a couple of hours before writing to the forum saying that you were in trouble?...</div><div><br></div><div>Assuming that your PWscf calculation has been converged, the important thing here is to look at the basis set reduction performed by PWcond:</div>
<div><br></div><div><div><div> ngper, shell number = 2809 299</div></div><div> ngper, n2d = 2809 472</div><div><br></div><div>It looks to me that the n2d could be too small compared to the original size of the basis set (ngper). As I wrote in my previous email, you should try to decrease epsproj and check that the results (i.e. the complex bands) do not change appreciably. The eigenvalues at real k from PWcond need to be on the top of the band structure computed with PWscf.</div>
<div>Also compare with previous theoretical results, I guess that there should be several works about the conductance of CNTs.</div><div>cuplot is needed only to plot the scattering states. I guess that you do not need them at this stage.</div>
<div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div></div><blockquote type="cite"><div>But I thought it may be not converged and didn't get the final result.<br>May anybody have a look at my output file? I attached in this email.<br>
My input file is like this:<br> &inputcond<br> prefixl='55'<br> tran_file='trans.cnt55',<br> ikind=0<br> energy0=4.d0<br> denergy=-0.1d0<br> ewind=3.d0<br> epsproj=1.d-4<br>
delgep = 1.d-9<br> cutplot = 3.d0<br> /<br> 1<br> 0.0 0.0 1.0<br> 5<br><br><br>Is there somebody that can give me an advice?<br>I really appreciate it.<br><br>Chengyu Yang<br>Materials Science and Engineering, <br>
University of Central Florida, USA<br><br>
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<div><span style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic;"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7e7e7e"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
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