[Pw_forum] Graphene Nanoribbon
swapnil chandratre
swapnil.chandratre at gmail.com
Tue May 3 23:33:19 CEST 2011
Hi,
the input file is
&control
calculation = 'relax'
restart_mode = 'from_scratch'
pseudo_dir = '/home/s/schandratre/Espresso/pseudo'
outdir = '/home/s/schandratre/Espresso/swapnil'
/
&system
ibrav = 8
A=21.000000
B=22.000000
C=10.000000
nat=96
ntyp=2
ecutwfc=70.0
ecutrho = 600.0
occupations = 'smearing'
degauss=0.02
smearing = 'guassian'
/
&electrons
conv_thr = 1.0d-6,
mixing_beta=0.01,
/
&ions
ion_dynamics='damp'
pot_extrapolation='second_order'
wfc_extrapolation='second_order'
trust_radius_ini=0.20D0
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 2.841720 5.953494 5.000000
C 3.552150 7.183995 5.000000
C 1.420860 5.953494 5.000000
C 2.841720 8.414496 5.000000
C 3.552150 9.644997 5.000000
C 0.710430 7.183995 5.000000
C 1.420860 8.414496 5.000000
C 2.841720 10.87550 5.000000
C 3.552150 12.10600 5.000000
C 0.710430 9.644997 5.000000
C 1.420860 10.87550 5.000000
C 2.841720 13.33650 5.000000
C 3.552150 14.56700 5.000000
C 0.710430 12.10600 5.000000
C 1.420860 13.33650 5.000000
C 0.710430 14.56700 5.000000
H 3.392220 5.000000 5.000000
H 0.870360 5.000000 5.000000
H 3.001650 15.52049 5.000000
H 1.260930 15.52049 5.000000
C 7.104300 5.953494 5.000000
C 7.814730 7.183995 5.000000
C 5.683440 5.953494 5.000000
C 7.104300 8.414496 5.000000
C 4.973010 7.183995 5.000000
C 5.683440 8.414496 5.000000
C 7.104300 10.87550 5.000000
C 7.814730 12.10600 5.000000
C 4.973010 9.644997 5.000000
C 5.683440 10.87550 5.000000
C 7.104300 13.33650 5.000000
C 7.814730 14.56700 5.000000
C 12.10600 4.973010 5.000000
C 5.683440 13.33650 5.000000
C 4.973010 14.56700 5.000000
H 7.654800 5.000000 5.000000
H 5.132940 5.000000 5.000000
H 7.264230 15.52049 5.000000
H 5.523510 15.52049 5.000000
C 11.36688 5.953494 5.000000
C 12.07731 7.183995 5.000000
C 9.946020 5.953494 5.000000
C 11.36688 8.414496 5.000000
C 12.07731 9.644997 5.000000
C 9.235590 7.183995 5.000000
C 11.36688 10.87550 5.000000
C 12.07731 12.10600 5.000000
C 11.36688 13.33650 5.000000
C 12.07731 14.56700 5.000000
C 9.235590 12.10600 5.000000
C 9.946020 13.33650 5.000000
C 9.235590 14.56700 5.000000
H 11.91738 5.000000 5.000000
H 9.395520 5.000000 5.000000
H 11.52681 15.52049 5.000000
H 9.786090 15.52049 5.000000
C 15.62946 5.953494 5.000000
C 16.33989 7.183995 5.000000
C 14.20860 5.953494 5.000000
C 15.62946 8.414496 5.000000
C 16.33989 9.644997 5.000000
C 13.49817 7.183995 5.000000
C 14.20860 8.414496 5.000000
C 15.62946 10.87550 5.000000
C 16.33989 12.10600 5.000000
C 13.49817 9.644997 5.000000
C 14.20860 10.87550 5.000000
C 15.62946 13.33650 5.000000
C 16.33989 14.56700 5.000000
C 13.49817 12.10600 5.000000
C 14.20860 13.33650 5.000000
C 13.49817 14.56700 5.000000
H 16.17996 5.000000 5.000000
H 13.65810 5.000000 5.000000
H 15.78939 15.52049 5.000000
H 14.04867 15.52049 5.000000
C 19.89204 5.953494 5.000000
C 20.60247 7.183995 5.000000
C 18.47118 5.953494 5.000000
C 19.89204 8.414496 5.000000
C 20.60247 9.644997 5.000000
C 17.76075 7.183995 5.000000
C 18.47118 8.414496 5.000000
C 19.89204 10.87550 5.000000
C 20.60247 12.10600 5.000000
C 17.76075 9.644997 5.000000
C 18.47118 10.87550 5.000000
C 19.89204 13.33650 5.000000
C 20.60247 14.56700 5.000000
C 17.76075 12.10600 5.000000
C 18.47118 13.33650 5.000000
C 17.76075 14.56700 5.000000
H 20.44254 5.000000 5.000000
H 17.92068 5.000000 5.000000
H 20.05197 15.52049 5.000000
H 18.31125 15.52049 5.000000
K_POINTS {automatic}
50 1 1 0 0 0
On Tue, May 3, 2011 at 4:31 PM, swapnil chandratre <
swapnil.chandratre at gmail.com> wrote:
> 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
>
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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