Hi, I am sending you the file I have prepared for graphene nanoribbon, could you please comment on it.
On Mon, May 2, 2011 at 11:10 PM, swapnil chandratre < swapnil.chandratre at gmail.com> wrote: > Hi, > > I know how to get the H passivated graphene structure, > and regarding semi conducting property, can you help getting started by > hinting at some literature. > > > On Mon, May 2, 2011 at 10:20 PM, xirainbow <nkxirainbow at gmail.com> wrote: > >> 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 >> >> _______________________________________________ >> 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 > -- 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... 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