Hi,<div><br></div><div>the input file is </div><div><br></div><div><div>&control</div><div> calculation = 'relax'</div><div> restart_mode = 'from_scratch'</div><div> pseudo_dir = '/home/s/schandratre/Espresso/pseudo'</div>
<div> outdir = '/home/s/schandratre/Espresso/swapnil'</div><div><br></div><div> /</div><div> &system</div><div> </div><div> ibrav = 8</div><div> A=21.000000</div><div> B=22.000000</div><div>
C=10.000000</div><div> </div><div>nat=96</div><div>ntyp=2</div><div>ecutwfc=70.0</div><div>ecutrho = 600.0</div><div>occupations = 'smearing'</div><div>degauss=0.02</div><div>smearing = 'guassian'</div>
<div> /</div><div> &electrons</div><div> conv_thr = 1.0d-6,</div><div> mixing_beta=0.01,</div><div> /</div><div>&ions</div><div>ion_dynamics='damp'</div><div>pot_extrapolation='second_order'</div>
<div>wfc_extrapolation='second_order'</div><div>trust_radius_ini=0.20D0</div><div><br></div><div>ATOMIC_SPECIES</div><div>C 12.0107 C.pbe-rrkjus.UPF</div><div>H 1.00794 H.pbe-rrkjus.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div>
<div> C 2.841720 5.953494 5.000000</div><div> C 3.552150 7.183995 5.000000</div><div> C 1.420860 5.953494 5.000000</div><div> C 2.841720 8.414496 5.000000</div><div> C 3.552150 9.644997 5.000000</div>
<div> C 0.710430 7.183995 5.000000</div><div> C 1.420860 8.414496 5.000000</div><div> C 2.841720 10.87550 5.000000</div><div> C 3.552150 12.10600 5.000000</div><div> C 0.710430 9.644997 5.000000</div>
<div> C 1.420860 10.87550 5.000000</div><div> C 2.841720 13.33650 5.000000</div><div> C 3.552150 14.56700 5.000000</div><div> C 0.710430 12.10600 5.000000</div><div> C 1.420860 13.33650 5.000000</div>
<div> C 0.710430 14.56700 5.000000</div><div> H 3.392220 5.000000 5.000000</div><div> H 0.870360 5.000000 5.000000</div><div> H 3.001650 15.52049 5.000000</div><div> H 1.260930 15.52049 5.000000</div>
<div> C 7.104300 5.953494 5.000000</div><div> C 7.814730 7.183995 5.000000</div><div> C 5.683440 5.953494 5.000000</div><div> C 7.104300 8.414496 5.000000</div><div> C 4.973010 7.183995 5.000000</div>
<div> C 5.683440 8.414496 5.000000</div><div> C 7.104300 10.87550 5.000000</div><div> C 7.814730 12.10600 5.000000</div><div> C 4.973010 9.644997 5.000000</div><div> C 5.683440 10.87550 5.000000</div>
<div> C 7.104300 13.33650 5.000000</div><div> C 7.814730 14.56700 5.000000</div><div> C 12.10600 4.973010 5.000000</div><div> C 5.683440 13.33650 5.000000</div><div> C 4.973010 14.56700 5.000000</div>
<div> H 7.654800 5.000000 5.000000</div><div> H 5.132940 5.000000 5.000000</div><div> H 7.264230 15.52049 5.000000</div><div> H 5.523510 15.52049 5.000000</div><div> C 11.36688 5.953494 5.000000</div>
<div> C 12.07731 7.183995 5.000000</div><div> C 9.946020 5.953494 5.000000</div><div> C 11.36688 8.414496 5.000000</div><div> C 12.07731 9.644997 5.000000</div><div> C 9.235590 7.183995 5.000000</div>
<div> C 11.36688 10.87550 5.000000</div><div> C 12.07731 12.10600 5.000000</div><div> C 11.36688 13.33650 5.000000</div><div> C 12.07731 14.56700 5.000000</div><div> C 9.235590 12.10600 5.000000</div>
<div> C 9.946020 13.33650 5.000000</div><div> C 9.235590 14.56700 5.000000</div><div> H 11.91738 5.000000 5.000000</div><div> H 9.395520 5.000000 5.000000</div><div> H 11.52681 15.52049 5.000000</div>
<div> H 9.786090 15.52049 5.000000</div><div> C 15.62946 5.953494 5.000000</div><div> C 16.33989 7.183995 5.000000</div><div> C 14.20860 5.953494 5.000000</div><div> C 15.62946 8.414496 5.000000</div>
<div> C 16.33989 9.644997 5.000000</div><div> C 13.49817 7.183995 5.000000</div><div> C 14.20860 8.414496 5.000000</div><div> C 15.62946 10.87550 5.000000</div><div> C 16.33989 12.10600 5.000000</div>
<div> C 13.49817 9.644997 5.000000</div><div> C 14.20860 10.87550 5.000000</div><div> C 15.62946 13.33650 5.000000</div><div> C 16.33989 14.56700 5.000000</div><div> C 13.49817 12.10600 5.000000</div>
<div> C 14.20860 13.33650 5.000000</div><div> C 13.49817 14.56700 5.000000</div><div> H 16.17996 5.000000 5.000000</div><div> H 13.65810 5.000000 5.000000</div><div> H 15.78939 15.52049 5.000000</div>
<div> H 14.04867 15.52049 5.000000</div><div> C 19.89204 5.953494 5.000000</div><div> C 20.60247 7.183995 5.000000</div><div> C 18.47118 5.953494 5.000000</div><div> C 19.89204 8.414496 5.000000</div>
<div> C 20.60247 9.644997 5.000000</div><div> C 17.76075 7.183995 5.000000</div><div> C 18.47118 8.414496 5.000000</div><div> C 19.89204 10.87550 5.000000</div><div> C 20.60247 12.10600 5.000000</div>
<div> C 17.76075 9.644997 5.000000</div><div> C 18.47118 10.87550 5.000000</div><div> C 19.89204 13.33650 5.000000</div><div> C 20.60247 14.56700 5.000000</div><div> C 17.76075 12.10600 5.000000</div>
<div> C 18.47118 13.33650 5.000000</div><div> C 17.76075 14.56700 5.000000</div><div> H 20.44254 5.000000 5.000000</div><div> H 17.92068 5.000000 5.000000</div><div> H 20.05197 15.52049 5.000000</div>
<div> H 18.31125 15.52049 5.000000</div><div>K_POINTS {automatic} </div><div> 50 1 1 0 0 0</div><div><br></div><br><div class="gmail_quote">On Tue, May 3, 2011 at 4:31 PM, 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 sending you the file I have prepared for graphene nanoribbon, could you please comment on it.<div>
<div></div><div class="h5"><br><br><div class="gmail_quote">On Mon, May 2, 2011 at 11:10 PM, swapnil chandratre <span dir="ltr"><<a href="mailto:swapnil.chandratre@gmail.com" target="_blank">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 know how to get the H passivated graphene structure,</div><div>and regarding semi conducting property, can you help getting started by hinting at some literature. <div>
<div></div><div><br><br><div class="gmail_quote">On Mon, May 2, 2011 at 10:20 PM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span style="font-family:arial, sans-serif;font-size:12.5px;border-collapse:collapse">Dear <span style="font-family:arial, sans-serif;font-size:12.5px;border-collapse:collapse">Swapnil Chandratre:</span></span><br>
<br><div class="gmail_quote"><div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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). </div>
</blockquote></div><div>You have to add H by yourself.</div><div>Do not you know how to add atoms?</div><div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>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. </div>
</blockquote></div><div>I think you should know how to explore semi metallic property of two dimensional graphene, before dealing with nanoribbon. If you don't know the origin of semi-metallic graphene, you would not know how to explore it in nanoribbon.</div>
<div><div></div><div>
<div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div></div><div><br>
<br><div class="gmail_quote">On Mon, May 2, 2011 at 9:54 PM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></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>
&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) = <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 = '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" target="_blank"></a><br>
<br><div class="gmail_quote"><div><div></div><div>On Tue, May 3, 2011 at 5:18 AM, swapnil chandratre <span dir="ltr"><<a href="mailto:swapnil.chandratre@gmail.com" target="_blank">swapnil.chandratre@gmail.com</a>></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>
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>
</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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<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)-<a href="tel:713-294-9546" value="+17132949546" target="_blank">713-294-9546</a><br>
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<br></blockquote></div></div></div><div><div></div><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)-<a href="tel:713-294-9546" value="+17132949546" target="_blank">713-294-9546</a><br>
</div></div></div>
</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)-<a href="tel:713-294-9546" value="+17132949546" target="_blank">713-294-9546</a><br>
</div></div></div>
</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>
</div>