[Pw_forum] example of cnt

[Uttam Paliwal]

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
> _______________________________________________
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>
>
> --
>
> 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
>
>
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>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
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