[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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