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 <[email protected]> wrote: > 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 <(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 <[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 <+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 >>> [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 <+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 >> [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 >
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