<div><div>Dear <span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 12.5px; border-collapse: collapse; ">Swapnil Chandratre:</span></div><div><span class="Apple-style-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 class="Apple-style-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">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">graphene.rx.in</a></div><div>&CONTROL</div>
<div> calculation = 'relax' ,</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> &SYSTEM</div><div> ibrav = 8,</div>
<div> celldm(1) = 4.67689278,</div><div> celldm(2) = 8.623989813,</div><div> celldm(3) = 4.048794087,</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 = 'smearing' ,</div><div> degauss = 0.02 ,</div><div> smearing = 'gaussian' ,</div><div> nspin = 2 ,</div><div>
starting_magnetization(1) = 1.0,</div><div> starting_magnetization(2) = -0.5,</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.D-6 ,</div><div> mixing_mode = 'plain' ,</div>
<div> mixing_beta = 0.7D0 ,</div><div> diagonalization = 'david' ,</div><div> diago_david_ndim = 8,</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'damp' ,</div>
<div> pot_extrapolation = 'second_order' ,</div><div> wfc_extrapolation = 'second_order' ,</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"></a><br>
<br><div class="gmail_quote">On Tue, May 3, 2011 at 5:18 AM, swapnil chandratre <span dir="ltr"><<a href="mailto:swapnil.chandratre@gmail.com">swapnil.chandratre@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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)-713-294-9546<br>
</div>
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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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