[Pw_forum] Graphene Nanoribbon
swapnil chandratre
swapnil.chandratre at gmail.com
Tue May 3 23:31:56 CEST 2011
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
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