Hi, 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.
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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110502/337d8e8a/attachment.htm
