[Pw_forum] example of cnt
Uttam Paliwal
uttamphy at gmail.com
Fri Jan 27 16:24:43 CET 2017
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 .0000000000 .0000000000
>> C 3.1405379467 1.3982575809 0
>> C 1.0623221745 3.2694914673 .0000000000
>> C -.3593423864 3.4189144339 0
>> C -2.7811955595 2.0206568529 .0000000000
>> C -3.3626237555 .7147477439 0
>> C -2.7811955599 -2.0206568526 .0000000000
>> C -1.7188733856 -2.9771760345 0
>> C 1.0623221739 -3.2694914676 .0000000000
>> C 2.3003015802 -2.5547437243 0
>> C 2.7811955595 2.0206568526 1.2470765814
>> C 1.7188733853 2.9771760349 1.2470765814
>> C -1.0623221742 3.2694914676 1.2470765814
>> C -2.3003015806 2.5547437240 1.2470765814
>> C -3.4377467707 0 1.2470765814
>> C -3.1405379470 -1.3982575806 1.2470765814
>> C -1.0623221745 -3.2694914673 1.2470765814
>> C .3593423861 -3.4189144339 1.2470765814
>> C 2.7811955592 -2.0206568533 1.2470765814
>> C 3.3626237552 -.7147477443 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
>> 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
> 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
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