Dear Swapnil Chandratre: 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). > You have to add H by yourself. Do not you know how to add atoms?
> 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. > 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. > > > On Mon, May 2, 2011 at 9:54 PM, xirainbow <nkxirainbow at gmail.com> wrote: > >> Dear Swapnil Chandratre: >> The following is my input file for graphenen ribbon6 for QE4.0. >> You can find more information at here: >> http://blog.sina.com.cn/s/blog_5f15ead20100drss.html >> >> ############################################################# >> INPUT FILE OF GRAPHENE RIBBON 6 >> Input file:graphene.rx.in >> &CONTROL >> calculation = 'relax' , >> restart_mode = ?? >> outdir = ?? >> pseudo_dir = ?? >> etot_conv_thr = 1.0e-4 , >> forc_conv_thr = 1.0e-3 , >> tstress = .true. , >> tprnfor = .true. , >> / >> &SYSTEM >> ibrav = 8, >> celldm(1) = 4.67689278, >> celldm(2) = 8.623989813, >> celldm(3) = 4.048794087, >> nat = 12, >> ntyp = 2,// the largest ntype=10 >> ecutwfc = 60.D0 , >> ecutrho = 500.D0 , >> nosym = .false. , >> nbnd = 36, >> nelec = 48, >> occupations = 'smearing' , >> degauss = 0.02 , >> smearing = 'gaussian' , >> nspin = 2 , >> starting_magnetization(1) = 1.0, >> starting_magnetization(2) = -0.5, >> / >> &ELECTRONS >> conv_thr = 1.D-6 , >> mixing_mode = 'plain' , >> mixing_beta = 0.7D0 , >> diagonalization = 'david' , >> diago_david_ndim = 8, >> / >> &IONS >> ion_dynamics = 'damp' , >> pot_extrapolation = 'second_order' , >> wfc_extrapolation = 'second_order' , >> / >> ATOMIC_SPECIES >> C1 12.00000 C.pbe-rrkjus.UPF >> C2 12.00000 C.pbe-rrkjus.UPF >> ATOMIC_POSITIONS crystal >> C1 0.000000000 0.236465542 0.000000000 >> C2 0.500000000 0.265456486 0.000000000 >> C1 0.500000000 0.334092417 0.000000000 >> C2 0.000000000 0.366772814 0.000000000 >> C1 0.000000000 0.433673757 0.000000000 >> C2 0.500000000 0.466640035 0.000000000 >> C1 0.500000000 0.533360168 0.000000000 >> C2 0.000000000 0.566326232 0.000000000 >> C1 0.000000000 0.633227130 0.000000000 >> C2 0.500000000 0.665907475 0.000000000 >> C1 0.500000000 0.734543349 0.000000000 >> C2 0.000000000 0.763534596 0.000000000 >> K_POINTS automatic >> 13 1 1 0 0 0 >> >> >> >> <http://blog.sina.com.cn/s/blog_5f15ead20100drss.html> >> >> On Tue, May 3, 2011 at 5:18 AM, swapnil chandratre < >> swapnil.chandratre at gmail.com> wrote: >> >>> Hi, >>> >>> 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? >>> >>> -- >>> Regards, >>> Swapnil Chandratre >>> Graduate Student >>> Dept. of Mechanical Engineering, >>> University of Houston, >>> Houston, TX >>> (M)-713-294-9546 >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> >> -- >> ____________________________________ >> Hui Wang >> School of physics, Fudan University, Shanghai, China >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Regards, > Swapnil Chandratre > Graduate Student > Dept. of Mechanical Engineering, > University of Houston, > Houston, TX > (M)-713-294-9546 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110503/0d638464/attachment-0001.htm
