date:20150317

Re: [Pw_forum] TiO2 nanotube builder?

2015-03-17 Thread Axel Kohlmeyer

On Tue, Mar 17, 2015 at 5:44 PM, Amin Torabi  wrote:
> Let's say I know the xyz coordinates of the atoms in bulk anatase TiO2, and
> I want to roll a sheet of it into a nanotube. How do I find the xyz
> coordinates of the nanotube?
>
> Can someone guide me through this?

this is a rather basic geometry/trigonometry exercise. basically you
have to solve the problem: how do you compute the x and y coordinate
of a point on a circle from its angle?

consider a suitably sized rectangular sheet, e.g. in the x-z plane. z
coordinates remain unchanged. the length of the rectangle in
x-direction L_x becomes the radius of the resulting tube and thus the
original x-coordinate now corresponds to an angle of 2*pi*x/L_x. from
that you can compute the x and y position on the circle. any
y-coordinates, i.e. from atoms that are above or below that base
plane, would then correspond to positions on a circle with larger or
smaller radius.

if this is still too confusing, search the web for examples of how
people construct carbon nanotube coordinates from a sheet of graphene.
its the same thing.

axel.

>
> Thanks!
>
> --
> **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
>
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-- 
Dr. Axel Kohlmeyer  akohl...@gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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[Pw_forum] TiO2 nanotube builder?

2015-03-17 Thread Amin Torabi

Let's say I know the xyz coordinates of the atoms in bulk anatase TiO2, and
I want to roll a sheet of it into a nanotube. How do I find the xyz
coordinates of the nanotube?

Can someone guide me through this?

Thanks!

-- 
**
Amin Torabi
Ph.D. Candidate
Department of Chemistry
University of Western Ontario
**
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[Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)

2015-03-17 Thread Mohammad Sandoghchi

Dear all

Can anybody check whether projwfc.x  works correctly in the new versions of
Quantum Espresso (5.1.1 & 5.1.2) when "noncolin=.true." is used in the input
files of scf and band calculations ?(For example in fatband (PP:example05)
and k-resolved (PP:example02) calculations.)

Thanks
Kind regards

Mohammad Sandoghchi
-
PhD student
Department of Physics
Sharif University of Technology
Tehran, Islamic Republic of Iran
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Re: [Pw_forum] error when running Bands.x

2015-03-17 Thread Saikat Chakraborty

It is running now. Thank you very much Mr.Vasu V .

On Tue, Mar 17, 2015 at 7:21 PM, Saikat Chakraborty <
saikatjuetc...@gmail.com> wrote:

> I have used prefix='silicon' when doing pw.x
>
> prefix  = 'silicon'
>  outdir='/home/.../cnt/tmp/'
> filband = 'siliconbands.dat'
> /
>
> This also giving me the same error->
>
> Error in routine pw_readfile (1):
>  error opening xml data file
> What is going wrong?
>
> Thanks and regards,
> Saikat
>
>
> On Tue, Mar 17, 2015 at 4:51 PM, vasu v  wrote:
>
>> prefix should be exactly same as that of used in scf and nscf
>> calculations.
>>
>> also
>> you can try
>>
>> You can try this
>>
>> 
>> prefix  = 'silicon'
>>  outdir='/home/.../cnt/tmp/'
>> filband = 'siliconbands.dat'
>> /
>> with regards
>> vasu v
>>
>> On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty <
>> saikatjuetc...@gmail.com> wrote:
>>
>>> Thank you. I removed it. That error is gone.
>>> But another error is coming --->
>>>
>>> Error in routine pw_readfile (1):
>>>  error opening xml data file
>>>
>>> what to do for this?
>>>
>>>
>>>
>>> On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <
>>> giovanni.cant...@spin.cnr.it> wrote:
>>>
 the variable calculation is for a pw.x calculation, not for bands.x, so
 the latter complains about an
 unexpected variable. Remove it from the  namelist and it should
 work.

 Giovanni


 On 17 Mar 2015, at 10:33, Saikat Chakraborty 
 wrote:

 Hello,

 I am trying to plot bandstructure of Silicon in espresso-5.1.1
 The scf run and the band run worked fine with pw.x
 But when I am trying to run bands.x with the input file bands.in it is
 always showing the following error message->

  Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48

  This program is part of the open-source Quantum ESPRESSO suite
  for quantum simulation of materials; please cite
  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
 (2009);
   URL http://www.quantum-espresso.org;,
  in publications or presentations arising from this work. More
 details at
  http://www.quantum-espresso.org/quote

  Serial version
 *** namelist  no longer valid: please use  instead
  Error in routine bands (1):
  reading bands namelist

  stopping ...
 STOP 1


 I am using the input file bands.in--->

 
 prefix='silicon',
 pseudo_dir ="./",
 outdir="./tmp/" ,
 calculation='bands' ,
  /

 Any idea why I am getting this error?

 Thanks and regards,
 Saikat
 ___
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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.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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>>>
>>>
>>> ___
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>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Dr. V.Vasu
>> Associate Professor
>> School of Physics
>> Madurai Kamaraj University
>> Madurai - 625021
>>
>> Ph: 9443796898
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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Re: [Pw_forum] error when running Bands.x

2015-03-17 Thread Saikat Chakraborty

I have used prefix='silicon' when doing pw.x

prefix  = 'silicon'
 outdir='/home/.../cnt/tmp/'
filband = 'siliconbands.dat'
/

This also giving me the same error->

Error in routine pw_readfile (1):
 error opening xml data file
What is going wrong?

Thanks and regards,
Saikat


On Tue, Mar 17, 2015 at 4:51 PM, vasu v  wrote:

> prefix should be exactly same as that of used in scf and nscf calculations.
>
> also
> you can try
>
> You can try this
>
> 
> prefix  = 'silicon'
>  outdir='/home/.../cnt/tmp/'
> filband = 'siliconbands.dat'
> /
> with regards
> vasu v
>
> On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty <
> saikatjuetc...@gmail.com> wrote:
>
>> Thank you. I removed it. That error is gone.
>> But another error is coming --->
>>
>> Error in routine pw_readfile (1):
>>  error opening xml data file
>>
>> what to do for this?
>>
>>
>>
>> On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>>> the variable calculation is for a pw.x calculation, not for bands.x, so
>>> the latter complains about an
>>> unexpected variable. Remove it from the  namelist and it should
>>> work.
>>>
>>> Giovanni
>>>
>>>
>>> On 17 Mar 2015, at 10:33, Saikat Chakraborty 
>>> wrote:
>>>
>>> Hello,
>>>
>>> I am trying to plot bandstructure of Silicon in espresso-5.1.1
>>> The scf run and the band run worked fine with pw.x
>>> But when I am trying to run bands.x with the input file bands.in it is
>>> always showing the following error message->
>>>
>>>  Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
>>>
>>>  This program is part of the open-source Quantum ESPRESSO suite
>>>  for quantum simulation of materials; please cite
>>>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>>   URL http://www.quantum-espresso.org;,
>>>  in publications or presentations arising from this work. More
>>> details at
>>>  http://www.quantum-espresso.org/quote
>>>
>>>  Serial version
>>> *** namelist  no longer valid: please use  instead
>>>  Error in routine bands (1):
>>>  reading bands namelist
>>>
>>>  stopping ...
>>> STOP 1
>>>
>>>
>>> I am using the input file bands.in--->
>>>
>>> 
>>> prefix='silicon',
>>> pseudo_dir ="./",
>>> outdir="./tmp/" ,
>>> calculation='bands' ,
>>>  /
>>>
>>> Any idea why I am getting this error?
>>>
>>> Thanks and regards,
>>> Saikat
>>> ___
>>> 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
>>>
>>
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Dr. V.Vasu
> Associate Professor
> School of Physics
> Madurai Kamaraj University
> Madurai - 625021
>
> Ph: 9443796898
>
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>
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Re: [Pw_forum] error when running Bands.x

2015-03-17 Thread vasu v

prefix should be exactly same as that of used in scf and nscf calculations.

also
you can try

You can try this


prefix  = 'silicon'
 outdir='/home/.../cnt/tmp/'
filband = 'siliconbands.dat'
/
with regards
vasu v

On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty <
saikatjuetc...@gmail.com> wrote:

> Thank you. I removed it. That error is gone.
> But another error is coming --->
>
> Error in routine pw_readfile (1):
>  error opening xml data file
>
> what to do for this?
>
>
>
> On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> the variable calculation is for a pw.x calculation, not for bands.x, so
>> the latter complains about an
>> unexpected variable. Remove it from the  namelist and it should
>> work.
>>
>> Giovanni
>>
>>
>> On 17 Mar 2015, at 10:33, Saikat Chakraborty 
>> wrote:
>>
>> Hello,
>>
>> I am trying to plot bandstructure of Silicon in espresso-5.1.1
>> The scf run and the band run worked fine with pw.x
>> But when I am trying to run bands.x with the input file bands.in it is
>> always showing the following error message->
>>
>>  Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
>>
>>  This program is part of the open-source Quantum ESPRESSO suite
>>  for quantum simulation of materials; please cite
>>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>   URL http://www.quantum-espresso.org;,
>>  in publications or presentations arising from this work. More
>> details at
>>  http://www.quantum-espresso.org/quote
>>
>>  Serial version
>> *** namelist  no longer valid: please use  instead
>>  Error in routine bands (1):
>>  reading bands namelist
>>
>>  stopping ...
>> STOP 1
>>
>>
>> I am using the input file bands.in--->
>>
>> 
>> prefix='silicon',
>> pseudo_dir ="./",
>> outdir="./tmp/" ,
>> calculation='bands' ,
>>  /
>>
>> Any idea why I am getting this error?
>>
>> Thanks and regards,
>> Saikat
>> ___
>> 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
>>
>
>
> ___
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>



-- 
Dr. V.Vasu
Associate Professor
School of Physics
Madurai Kamaraj University
Madurai - 625021

Ph: 9443796898
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Re: [Pw_forum] error when running Bands.x

2015-03-17 Thread Saikat Chakraborty

Thank you. I removed it. That error is gone.
But another error is coming --->

Error in routine pw_readfile (1):
 error opening xml data file

what to do for this?



On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> the variable calculation is for a pw.x calculation, not for bands.x, so
> the latter complains about an
> unexpected variable. Remove it from the  namelist and it should work.
>
> Giovanni
>
>
> On 17 Mar 2015, at 10:33, Saikat Chakraborty 
> wrote:
>
> Hello,
>
> I am trying to plot bandstructure of Silicon in espresso-5.1.1
> The scf run and the band run worked fine with pw.x
> But when I am trying to run bands.x with the input file bands.in it is
> always showing the following error message->
>
>  Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
>
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org;,
>  in publications or presentations arising from this work. More details
> at
>  http://www.quantum-espresso.org/quote
>
>  Serial version
> *** namelist  no longer valid: please use  instead
>  Error in routine bands (1):
>  reading bands namelist
>
>  stopping ...
> STOP 1
>
>
> I am using the input file bands.in--->
>
> 
> prefix='silicon',
> pseudo_dir ="./",
> outdir="./tmp/" ,
> calculation='bands' ,
>  /
>
> Any idea why I am getting this error?
>
> Thanks and regards,
> Saikat
> ___
> 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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>
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Re: [Pw_forum] error when running Bands.x

2015-03-17 Thread Giovanni Cantele

the variable calculation is for a pw.x calculation, not for bands.x, so the 
latter complains about an
unexpected variable. Remove it from the  namelist and it should work.

Giovanni


> On 17 Mar 2015, at 10:33, Saikat Chakraborty  wrote:
> 
> Hello,
> 
> I am trying to plot bandstructure of Silicon in espresso-5.1.1 
> The scf run and the band run worked fine with pw.x
> But when I am trying to run bands.x with the input file bands.in 
>  it is always showing the following error message->
> 
>  Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48 
> 
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org 
> ", 
>  in publications or presentations arising from this work. More details at
>  http://www.quantum-espresso.org/quote 
> 
> 
>  Serial version
> *** namelist  no longer valid: please use  instead
>  Error in routine bands (1):
>  reading bands namelist
> 
>  stopping ...
> STOP 1
> 
> 
> I am using the input file bands.in--->
> 
> 
> prefix='silicon',
> pseudo_dir ="./",
> outdir="./tmp/" ,
> calculation='bands' ,
>  /
> 
> Any idea why I am getting this error?
> 
> Thanks and regards,
> Saikat
> ___
> Pw_forum mailing list
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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.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] error when running Bands.x

2015-03-17 Thread Saikat Chakraborty

Hello,

I am trying to plot bandstructure of Silicon in espresso-5.1.1
The scf run and the band run worked fine with pw.x
But when I am trying to run bands.x with the input file bands.in it is
always showing the following error message->

 Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/quote

 Serial version
*** namelist  no longer valid: please use  instead
 Error in routine bands (1):
 reading bands namelist

 stopping ...
STOP 1


I am using the input file bands.in--->


prefix='silicon',
pseudo_dir ="./",
outdir="./tmp/" ,
calculation='bands' ,
 /

Any idea why I am getting this error?

Thanks and regards,
Saikat
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[Pw_forum] Calculation of celldom1and celldom3 of TaB2

2015-03-17 Thread tomy tunde

Sir,
I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I 
need your assistance sir

Thanks

Adeniji Rasaki

Funaab Abeokuta

Sent from Yahoo Mail on Android

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Re: [Pw_forum] TiO2 nanotube builder?

[Pw_forum] TiO2 nanotube builder?

[Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)

Re: [Pw_forum] error when running Bands.x

Re: [Pw_forum] error when running Bands.x

Re: [Pw_forum] error when running Bands.x

Re: [Pw_forum] error when running Bands.x

Re: [Pw_forum] error when running Bands.x

[Pw_forum] error when running Bands.x

[Pw_forum] Calculation of celldom1and celldom3 of TaB2

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