Re: [Pw_forum] example of cnt

[Biswajit Santra]

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  wrote:

> thanks
>
> On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <
> giovanni.cant...@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  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.cant...@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):
>>>  
>>> 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/'
>>>  /
>>>  
>>> ibrav=6
>>> a=13
>>> b=13
>>> c=2.4941531628
>>> nat=20
>>> ntyp=1
>>> ecutwfc=30.0
>>> ecutrho=180.0
>>>  /
>>>  
>>>  /
>>>  
>>>  /
>>> ATOMIC_SPECIES
>>> C 12.011 C.pbe-van_bm.UPF
>>> ATOMIC_POSITIONS { Angstrom }
>>> C  3.4377467707 <(437)%20746-7707>  .00
>>>   .00
>>> C  3.1405379467  1.3982575809  0
>>> C  1.0623221745  3.2694914673 <(269)%20491-4673>
>>>   .00
>>> C  -.3593423864  3.4189144339 <(418)%20914-4339>
>>>   0
>>> C  -2.7811955595  2.0206568529  .00
>>> C  -3.3626237555  .7147477439 <(714)%20747-7439>
>>>   0
>>> C  -2.7811955599  -2.0206568526  .00
>>> C  -1.7188733856 <(718)%20873-3856>  -2.9771760345
>>> 0
>>> C  1.0623221739  -3.2694914676 <(269)%20491-4676>
>>> .00
>>> 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  21  1  1
>>>
>>> On 27 Jan 2017, at 15:42, Uttam Paliwal  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@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.cant...@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@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)

Re: [Pw_forum] example of cnt

[Uttam Paliwal]

thanks

On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <
giovanni.cant...@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  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.cant...@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):
>>  
>> 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/'
>>  /
>>  
>> ibrav=6
>> a=13
>> b=13
>> c=2.4941531628
>> nat=20
>> ntyp=1
>> ecutwfc=30.0
>> ecutrho=180.0
>>  /
>>  
>>  /
>>  
>>  /
>> ATOMIC_SPECIES
>> C 12.011 C.pbe-van_bm.UPF
>> ATOMIC_POSITIONS { Angstrom }
>> C  3.4377467707  .00  .00
>> C  3.1405379467  1.3982575809  0
>> C  1.0623221745  3.2694914673  .00
>> C  -.3593423864  3.4189144339  0
>> C  -2.7811955595  2.0206568529  .00
>> C  -3.3626237555  .7147477439  0
>> C  -2.7811955599  -2.0206568526  .00
>> C  -1.7188733856  -2.9771760345  0
>> C  1.0623221739  -3.2694914676  .00
>> 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  21  1  1
>>
>> On 27 Jan 2017, at 15:42, Uttam Paliwal  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@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.cant...@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@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@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.cant...@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
>
>
> 

Re: [Pw_forum] example of cnt

[Giovanni Cantele]

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  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 
> > 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):
>  
> 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/'
>  /
>  
> ibrav=6
> a=13
> b=13
> c=2.4941531628
> nat=20
> ntyp=1
> ecutwfc=30.0
> ecutrho=180.0
>  /
>  
>  /
>  
>  /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS { Angstrom }
> C  3.4377467707  .00  .00
> C  3.1405379467  1.3982575809  0
> C  1.0623221745  3.2694914673  .00
> C  -.3593423864  3.4189144339  0
> C  -2.7811955595  2.0206568529  .00
> C  -3.3626237555  .7147477439  0
> C  -2.7811955599  -2.0206568526  .00
> C  -1.7188733856  -2.9771760345  0
> C  1.0623221739  -3.2694914676  .00
> 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  21  1  1
> 
>> On 27 Jan 2017, at 15:42, Uttam Paliwal > > 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@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.cant...@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@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@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: 

Re: [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.cant...@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):
>  
> 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/'
>  /
>  
> ibrav=6
> a=13
> b=13
> c=2.4941531628
> nat=20
> ntyp=1
> ecutwfc=30.0
> ecutrho=180.0
>  /
>  
>  /
>  
>  /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS { Angstrom }
> C  3.4377467707  .00  .00
> C  3.1405379467  1.3982575809  0
> C  1.0623221745  3.2694914673  .00
> C  -.3593423864  3.4189144339  0
> C  -2.7811955595  2.0206568529  .00
> C  -3.3626237555  .7147477439  0
> C  -2.7811955599  -2.0206568526  .00
> C  -1.7188733856  -2.9771760345  0
> C  1.0623221739  -3.2694914676  .00
> 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  21  1  1
>
> On 27 Jan 2017, at 15:42, Uttam Paliwal  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@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.cant...@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@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@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] example of cnt

[Giovanni Cantele]

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):
 
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/'
 /
 
ibrav=6
a=13
b=13
c=2.4941531628
nat=20
ntyp=1
ecutwfc=30.0
ecutrho=180.0
 /
 
 /
 
 /
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS { Angstrom }
C  3.4377467707  .00  .00
C  3.1405379467  1.3982575809  0
C  1.0623221745  3.2694914673  .00
C  -.3593423864  3.4189144339  0
C  -2.7811955595  2.0206568529  .00
C  -3.3626237555  .7147477439  0
C  -2.7811955599  -2.0206568526  .00
C  -1.7188733856  -2.9771760345  0
C  1.0623221739  -3.2694914676  .00
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  21  1  1

> On 27 Jan 2017, at 15:42, Uttam Paliwal  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@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.cant...@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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[Pw_forum] example of cnt

[Uttam Paliwal]

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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