thanks On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele < [email protected]> 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 <[email protected]> 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 < > [email protected]> 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 <[email protected]> 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 >> [email protected] >> 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: [email protected] >> 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 >> [email protected] >> 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 > [email protected] > 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: [email protected] > 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 > [email protected] > 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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