[Pw_forum] Relaxed Graphene Nanoribbon
swapnil chandratre
swapnil.chandratre at gmail.com
Mon May 9 19:33:53 CEST 2011
Hello,
Thank you all for your responses, I was using a software to generate the
geometry of ribbon, it gave me the data regarding the *unit cell *dimensions
so I just transfered the data from there. And when I visualized it there, it
seemed to be perfect, I am trying to install XCrysden so that I can avoid
such issues again.
Arles, can you shed some knowledge on how to go for the k points, as it is
1d,I assume 100 k points may be sufficient to give reasonable idea, I just
randomly selected 25 as a starting point, and can anyone suggest any reading
material or approach towards defining the cut off energies and K points.
Thank you.
On Mon, May 9, 2011 at 9:44 AM, Arles V. Gil Rebaza <arvifis at gmail.com>wrote:
> Your unit cell vectors are wrong, because many atoms positions are out the
> unit cell..!! futhermore, why do you put 25 1 1 k-points...?? remember that
> the reciprocal space is inversely proportional to real space....!!!
>
> Best.
>
> PhD std. Arles V. Gil Rebaza
> Instituto de Física de La Plata
> La Plata-Argentina
>
>
> 2011/5/9 mousumi uk <larikamonu at gmail.com>
>
>> Your unit cell is wrong.... visualize your structure in xcrysden and
>> correct the CELL_PARAMETERS.
>>
>> Best regards,
>> Mousumi
>>
>> On Mon, May 9, 2011 at 6:36 AM, swapnil chandratre <
>> swapnil.chandratre at gmail.com> wrote:
>>
>>> Hi,
>>>
>>> I have prepared an input file for a porous graphene nanoribbon, can
>>> anyone please comment if there are any errors with the file.
>>>
>>> &control
>>> calculation = 'relax'
>>> restart_mode = 'from_scratch'
>>> pseudo_dir = '/home/s/schandratre/Espresso/pseudo'
>>> outdir = '/home/s/schandratre/Espresso/run'
>>>
>>> /
>>> &system
>>>
>>> ibrav = 0
>>> nat=96
>>> ntyp=2
>>> ecutwfc=80.0
>>> ecutrho = 600.0
>>> occupations = 'smearing'
>>> degauss=0.02
>>> smearing = 'gaussian',
>>> /
>>> &electrons
>>> conv_thr = 1.0d-6,
>>> mixing_beta=0.3,
>>> /
>>> &ions
>>> ion_dynamics='damp'
>>> pot_extrapolation='second_order'
>>> wfc_extrapolation='second_order'
>>> /
>>>
>>> ATOMIC_SPECIES
>>> C 12.0000 C.pz-rrkjus.UPF
>>> H 1.00000 H.pz-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 4.973010 12.10600 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
>>>
>>> CELL_PARAMETERS
>>> 19.200000 0.000000 0.000000
>>> 0.0000000 21.90350 0.000000
>>> 0.0000000 0.000000 10.00000
>>>
>>> K_POINTS {automatic}
>>> 25 1 1 0 0 0
>>>
>>>
>>> --
>>> 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
>>>
>>>
>>
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>
>
> --
> ###---------> Arles V. <---------###
>
> _______________________________________________
> Pw_forum mailing list
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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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