Well, Dear Mighfar,<br> What I am talking about is the new script, there are only one Cu atom in it, while the only one didn't show up under <a href="http://scf.in">scf.in</a> file. <br> Thanks all the same.<br>
<br><br><br><div class="gmail_quote">2010/6/22 Mighfar Imam <span dir="ltr"><<a href="mailto:mighfar@jncasr.ac.in">mighfar@jncasr.ac.in</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;">
Dear Chengyu,<br>
your Cu atom is quite showing up in xcrysden! It<br>
is a Cu chain along the axis of your cnt.<br>
<div><div></div><div class="h5"><br>
<br>
<br>
<br>
> Dear Professor and everyone,<br>
> I have successfully run the scf<br>
> calculation for a (6,6) cnt, and get<br>
> converged. Thanks for all your advice. Now my<br>
> boss want me to add a copper<br>
> atom in it, and do more calculations. I added<br>
> one, but the copper atom<br>
> cannot show in xcrysden, although again show in<br>
> .xyz files. I don't know<br>
> what the problem is , and I don't know if my<br>
> script is right for a cnt+<br>
> copper calculation, may anyone have a look at<br>
> it?At least I need to find the<br>
> copper atom out first.<br>
><br>
> &CONTROL<br>
> calculation = 'scf' ,<br>
> restart_mode = 'from_scratch' ,<br>
> prefix = 'cnt' ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 6,<br>
> celldm(1) =<br>
> 21.764541128,celldm(3)=0.213765379<br>
> nat = 25,<br>
> ntyp = 2,<br>
> ecutwfc = 75 ,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.0d-8 ,<br>
> mixing_beta = 0.7 ,<br>
> /<br>
> ATOMIC_SPECIES<br>
> C 12.01100 C.pz-vbc.UPF<br>
> Cu 63.55 Cu.pz-d-rrkjus.UPF<br>
><br>
> ATOMIC_POSITIONS angstrom<br>
> C 4.085165 -0.000000 -1.231010<br>
> C 3.838021 1.399343 -1.231010<br>
> C 3.537856 2.042582 0.000000<br>
> C 2.624152 3.130877 0.000000<br>
> C 2.042582 3.537856 -1.231010<br>
> C 0.707144 4.023496 -1.231010<br>
> C 0.000000 4.085165 0.000000<br>
> C -1.399343 3.838021 0.000000<br>
> C -2.042582 3.537856 -1.231010<br>
> C -3.130877 2.624152 -1.231010<br>
> C -3.537856 2.042582 0.000000<br>
> C -4.023496 0.707144 0.000000<br>
> C -4.085165 0.000000 -1.231010<br>
> C -3.838021 -1.399343 -1.231010<br>
> C -3.537856 -2.042582 0.000000<br>
> C -2.624152 -3.130877 0.000000<br>
> C -2.042582 -3.537856 -1.231010<br>
> C -0.707144 -4.023496 -1.231010<br>
> C -0.000000 -4.085165 0.000000<br>
> C 1.399343 -3.838021 0.000000<br>
> C 2.042582 -3.537856 -1.231010<br>
> C 3.130877 -2.624152 -1.231010<br>
> C 3.537856 -2.042582 0.000000<br>
> C 4.023496 -0.707144 0.000000<br>
> Cu 0 0 0<br>
><br>
> K_POINTS automatic<br>
> 1 1 5 0 0 0<br>
><br>
><br>
> Best regards.<br>
><br>
> Sincerely,<br>
> Chengyu Yang<br>
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