[Pw_forum] Graphene Nanoribbon

[swapnil chandratre]

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
>
> _______________________________________________
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>
>


-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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