Hi,<div><br></div><div>Thank you for your quick response, but is it not required to satisfy the dangling bonds with h2 passivation (as I see just the C atoms here). The other query I had is Graphene is Semi Metallic, it can show semi conducting properties if designed in ArmChair configuration with proper geometry, is there any specific thing to keep in mind if I want to explore that aspect. <br>
<br><div class="gmail_quote">On Mon, May 2, 2011 at 9:54 PM, xirainbow <span dir="ltr">&lt;<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>&gt;</span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div>Dear <span style="font-family:arial, sans-serif;font-size:12.5px;border-collapse:collapse">Swapnil Chandratre:</span></div><div><span style="font-family:arial, sans-serif;font-size:12.5px;border-collapse:collapse">The following is my input file for graphenen ribbon6 for QE4.0.</span></div>


<div><span style="font-family:arial, sans-serif;font-size:12.5px;border-collapse:collapse">You can find more information at here:  </span><a href="http://blog.sina.com.cn/s/blog_5f15ead20100drss.html" target="_blank">http://blog.sina.com.cn/s/blog_5f15ead20100drss.html</a></div>


<div><br></div><div>#############################################################</div><div>INPUT FILE OF GRAPHENE RIBBON 6</div><div>Input file:<a href="http://graphene.rx.in" target="_blank">graphene.rx.in</a></div><div>
&amp;CONTROL</div>

<div>                 calculation = &#39;relax&#39; ,</div><div>                restart_mode = ??</div><div>                      outdir = ??</div><div>                  pseudo_dir = ?? </div><div>               etot_conv_thr = 1.0e-4 ,</div>


<div>               forc_conv_thr = 1.0e-3 ,</div><div>                     tstress = .true. ,</div><div>                     tprnfor = .true. ,</div><div> /</div><div> &amp;SYSTEM</div><div>                       ibrav = 8,</div>


<div>                   celldm(1) = 4.67689278,</div><div>                   celldm(2) = <a href="tel:8.623989813" value="+18623989813" target="_blank">8.623989813</a>,</div><div>                   celldm(3) = <a href="tel:4.048794087" value="+14048794087" target="_blank">4.048794087</a>,</div>
<div>                         nat = 12,</div><div>                        ntyp = 2,// the largest ntype=10</div>

<div>                     ecutwfc = 60.D0 ,</div><div>                     ecutrho = 500.D0 ,</div><div>                       nosym = .false. ,</div><div>                        nbnd = 36,</div><div>                       nelec = 48,</div>


<div>                 occupations = &#39;smearing&#39; ,</div><div>                     degauss = 0.02 ,</div><div>                    smearing = &#39;gaussian&#39; ,</div><div>                       nspin = 2 ,</div><div>


   starting_magnetization(1) = 1.0,</div><div>   starting_magnetization(2) = -0.5,</div><div> /</div><div> &amp;ELECTRONS</div><div>                    conv_thr = 1.D-6 ,</div><div>                 mixing_mode = &#39;plain&#39; ,</div>


<div>                 mixing_beta = 0.7D0 ,</div><div>             diagonalization = &#39;david&#39; ,</div><div>            diago_david_ndim = 8,</div><div> /</div><div> &amp;IONS</div><div>                ion_dynamics = &#39;damp&#39; ,</div>


<div>           pot_extrapolation = &#39;second_order&#39; ,</div><div>           wfc_extrapolation = &#39;second_order&#39; ,</div><div> /</div><div>ATOMIC_SPECIES</div><div>   C1   12.00000  C.pbe-rrkjus.UPF</div><div>

   C2   12.00000  C.pbe-rrkjus.UPF</div>
<div>ATOMIC_POSITIONS crystal</div><div>   C1      0.000000000    0.236465542    0.000000000   </div><div>   C2      0.500000000    0.265456486    0.000000000   </div><div>   C1      0.500000000    0.334092417    0.000000000   </div>


<div>   C2      0.000000000    0.366772814    0.000000000   </div><div>   C1      0.000000000    0.433673757    0.000000000   </div><div>   C2      0.500000000    0.466640035    0.000000000   </div><div>   C1      0.500000000    0.533360168    0.000000000   </div>


<div>   C2      0.000000000    0.566326232    0.000000000   </div><div>   C1      0.000000000    0.633227130    0.000000000   </div><div>   C2      0.500000000    0.665907475    0.000000000   </div><div>   C1      0.500000000    0.734543349    0.000000000   </div>


<div>   C2      0.000000000    0.763534596    0.000000000   </div><div>K_POINTS automatic</div><div>  13 1 1   0 0 0</div><div> </div></div><div><br></div><br><div><a href="http://blog.sina.com.cn/s/blog_5f15ead20100drss.html" target="_blank"></a><br>


<br><div class="gmail_quote"><div><div></div><div class="h5">On Tue, May 3, 2011 at 5:18 AM, swapnil chandratre <span dir="ltr">&lt;<a href="mailto:swapnil.chandratre@gmail.com" target="_blank">swapnil.chandratre@gmail.com</a>&gt;</span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">

Hi,<div><br></div><div>I am new to Espresso, I am trying to work with Graphene Nanoribbon(1-d), though I am spending individual  time on understanding how to use the software and implement conditions accordingly, can anyone provide a sample input file for a GNR?<br clear="all">



<br>-- <br>Regards,<br>Swapnil Chandratre<br>Graduate Student<br>Dept. of Mechanical Engineering,<br>University of Houston,<br>Houston, TX<br>(M)-<a href="tel:713-294-9546" value="+17132949546" target="_blank">713-294-9546</a><br>

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<br></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>Swapnil Chandratre<br>Graduate Student<br>Dept. of Mechanical Engineering,<br>University of Houston,<br>Houston, TX<br>(M)-713-294-9546<br>
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