[Pw_forum] example of cnt
Biswajit Santra
bishalya at gmail.com
Fri Jan 27 18:27:18 CET 2017
http://turin.nss.udel.edu/research/tubegenonline.html
Biswajit Santra
Mobile: +1-609-227-9202
http://www.princeton.edu/~bsantra/
On Fri, Jan 27, 2017 at 10:24 AM, Uttam Paliwal <uttamphy at gmail.com> wrote:
> thanks
>
> On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <
> giovanni.cantele at spin.cnr.it> wrote:
>
>> just typing "carbon nanotube position generator” in google I found for
>> example:
>> http://www.nanotube.msu.edu/tubeASP/
>>
>> it does not give the unit cell period (c in the example I sent you), but
>> it is enough
>> to generate two unit cells to guess it.
>>
>> Giovanni
>>
>>
>> On 27 Jan 2017, at 16:03, Uttam Paliwal <uttamphy at gmail.com> wrote:
>>
>> thanks
>>
>> Please suggest any tool to generate the atomic position of C atoms
>> described in example.
>>
>>
>>
>> On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> wrote:
>>
>>> a CNT is represented, within QE, with the supercell approach, for
>>> example you choose a tetragonal cell, with z axis as a periodicity
>>> direction and x and y axes where vacuum space is added to
>>> the lattice parameter(s) to prevent periodi replicas to interact with
>>> each other.
>>>
>>> The positions of the C atoms for a nanotube of given diameter must be
>>> independently generated, I remember there are several scripts/tools
>>> available on line.
>>>
>>> As an example, that should represent a (5,5) CNT (in this case an
>>> orthorhombic cell is considered):
>>> &CONTROL
>>> calculation='relax'
>>> title='C'
>>> restart_mode='from_scratch'
>>> nstep=100
>>> tprnfor=.true.
>>> outdir='./tmp'
>>> prefix='C'
>>> disk_io='default'
>>> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>>> /
>>> &SYSTEM
>>> ibrav=6
>>> a=13
>>> b=13
>>> c=2.4941531628
>>> nat=20
>>> ntyp=1
>>> ecutwfc=30.0
>>> ecutrho=180.0
>>> /
>>> &ELECTRONS
>>> /
>>> &IONS
>>> /
>>> ATOMIC_SPECIES
>>> C 12.011 C.pbe-van_bm.UPF
>>> ATOMIC_POSITIONS { Angstrom }
>>> C 3.4377467707 <(437)%20746-7707> .0000000000
>>> .0000000000
>>> C 3.1405379467 1.3982575809 0
>>> C 1.0623221745 3.2694914673 <(269)%20491-4673>
>>> .0000000000
>>> C -.3593423864 3.4189144339 <(418)%20914-4339>
>>> 0
>>> C -2.7811955595 2.0206568529 .0000000000
>>> C -3.3626237555 .7147477439 <(714)%20747-7439>
>>> 0
>>> C -2.7811955599 -2.0206568526 .0000000000
>>> C -1.7188733856 <(718)%20873-3856> -2.9771760345
>>> 0
>>> C 1.0623221739 -3.2694914676 <(269)%20491-4676>
>>> .0000000000
>>> C 2.3003015802 -2.5547437243 0
>>> C 2.7811955595 2.0206568526 1.2470765814
>>> C 1.7188733853 <(718)%20873-3853> 2.9771760349
>>> 1.2470765814
>>> C -1.0623221742 3.2694914676 <(269)%20491-4676>
>>> 1.2470765814
>>> C -2.3003015806 2.5547437240 1.2470765814
>>> C -3.4377467707 <(437)%20746-7707> 0
>>> 1.2470765814
>>> C -3.1405379470 -1.3982575806 1.2470765814
>>> C -1.0623221745 -3.2694914673 <(269)%20491-4673>
>>> 1.2470765814
>>> C .3593423861 -3.4189144339 <(418)%20914-4339>
>>> 1.2470765814
>>> C 2.7811955592 -2.0206568533 1.2470765814
>>> C 3.3626237552 -.7147477443 <(714)%20747-7443>
>>> 1.2470765814
>>> K_POINTS { automatic }
>>> 1 1 2 1 1 1
>>>
>>> On 27 Jan 2017, at 15:42, Uttam Paliwal <uttamphy at gmail.com> wrote:
>>>
>>>
>>> hi
>>> is there any example to compute scf and nscf calculations of any kind of
>>> simple Carbon nanotube in QE. If there is any archive then please suggest
>>> how to construct a simple CNT in QE.
>>> --
>>> Uttam Paliwal
>>> *Assistant Professor*
>>> Department of Physics
>>> J.N.V. University
>>> Jodhpur (India)
>>> Phone- 7597908441
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cantele at spin.cnr.it
>>> Phone: +39 081 676910 <+39%20081%20676910>
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: http://people.na.infn.it/~cantele
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)
>> Phone- 7597908441
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cantele at spin.cnr.it
>> Phone: +39 081 676910 <+39%20081%20676910>
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.na.infn.it/~cantele
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Uttam Paliwal
> *Assistant Professor*
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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