Re: [Pw_forum] Projections of quantum number

[Jiantuo Gan]

Dear Giuseppe,

Thanks for the reply.
I am not quite sure about the projection between the initial guess
and wavefunction.
What is actually being projected here and what is initial guess, a general
one or?

Thanks!
/Jiantuo

On 9 December 2016 at 00:21, Giuseppe Mattioli  wrote:

>
> Dear Jiantuo Gan
> Please try to post a more specific question. What do you need to
> project? Kohn-Sham orbitals on some atom-centered basis set (e.g.,
> Lowdin)? Kohn-Sham orbitals in real space (|psi|^2)? At a given
> k-point (gamma, ...)?
>
> > I am programming for Perovskite materials, which has usually a
> CH3NH3PbCl3
> > chemical structure.
>
> This is barely relevant. When you ask questions to this forum you are
> generally expected to know the chemical and/or physical properties of
> the system you investigate better than all the other fellows. You may
> find here practical solutions to delimited problems (I've done this,
> how can I calculate/extract/improve/correct that?), but you should
> provide a larger amount of details (input files, relevant parts of
> output files, ...)
> It is impossible to help you if your questions are so vague.
> HTH
> Giuseppe
>
> Quoting Jiantuo Gan :
>
> > Hi,
> >
> > I am programming for Perovskite materials, which has usually a
> CH3NH3PbCl3
> > chemical structure.
> > I am having a problem with projection of orbitals.
> >
> > Can anyone please tell how I should prepare programme for projection for
> > this complicated structure. Or please anyone put projection of orbitals
> in
> > a simple way. What is the essence here? Thanks a lot!
> > --
> > Yours sincerely,
> > J. Gan
> >
> > PhD Thin Film Solar Cells, University of Oslo 2012-2015
> > MSc Nanoscience, Lund University 2010-2012
> > BSc Materials Physics Hebei University of Technology 2006-2010
> > Tel: +47 96855568
> > Linked in:http://se.linkedin.com/pub/jiantuo-gan/31/960/454
>
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
> ne peuvent être fondées que sur l'utilité commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la liberté,
> la propriété, la sûreté et la résistance à l'oppression.
> 
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: 
> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> ResearcherID: F-6308-2012
>
>
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-- 
Yours sincerely,
J. Gan

PhD Thin Film Solar Cells, University of Oslo 2012-2015
MSc Nanoscience, Lund University 2010-2012
BSc Materials Physics Hebei University of Technology 2006-2010
Tel: +47 96855568
Linked in:http://se.linkedin.com/pub/jiantuo-gan/31/960/454
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Re: [Pw_forum] Projections of quantum number

[Giuseppe Mattioli]

Dear Jiantuo Gan
Please try to post a more specific question. What do you need to  
project? Kohn-Sham orbitals on some atom-centered basis set (e.g.,  
Lowdin)? Kohn-Sham orbitals in real space (|psi|^2)? At a given  
k-point (gamma, ...)?

> I am programming for Perovskite materials, which has usually a CH3NH3PbCl3
> chemical structure.

This is barely relevant. When you ask questions to this forum you are  
generally expected to know the chemical and/or physical properties of  
the system you investigate better than all the other fellows. You may  
find here practical solutions to delimited problems (I've done this,  
how can I calculate/extract/improve/correct that?), but you should  
provide a larger amount of details (input files, relevant parts of  
output files, ...)
It is impossible to help you if your questions are so vague.
HTH
Giuseppe

Quoting Jiantuo Gan :

> Hi,
>
> I am programming for Perovskite materials, which has usually a CH3NH3PbCl3
> chemical structure.
> I am having a problem with projection of orbitals.
>
> Can anyone please tell how I should prepare programme for projection for
> this complicated structure. Or please anyone put projection of orbitals in
> a simple way. What is the essence here? Thanks a lot!
> --
> Yours sincerely,
> J. Gan
>
> PhD Thin Film Solar Cells, University of Oslo 2012-2015
> MSc Nanoscience, Lund University 2010-2012
> BSc Materials Physics Hebei University of Technology 2006-2010
> Tel: +47 96855568
> Linked in:http://se.linkedin.com/pub/jiantuo-gan/31/960/454


-- 

- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.


Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: 
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012


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Re: [Pw_forum] virtual crystal approximation

[Federico Iori]

Hi. 

I am not an expert of VCA, but if you google it as, "virtual crystal 
approximation quantum espresso" for example, I presume you can find some clues 
at least. 

Hope this helps. 

Federico. 


Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


- Mensaje original -

De: "Abdullah N. Albarakati"  
Para: "PWSCF Forum ‎[pw_forum@pwscf.org]‎"  
Enviados: Jueves, 8 de Diciembre 2016 16:13:06 
Asunto: [Pw_forum] virtual crystal approximation 


Dear QE experts, 

Can we use virtual crystal approximation method with Quantum Espresso codes 
(pw.x)? 

If yes, How? 

Thank you in advance 

Dr. Abdullah 
Umm Al-Qura University 
Saudi Arabia 



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[Pw_forum] virtual crystal approximation

[Abdullah N. Albarakati]

Dear QE experts,

Can we use virtual crystal approximation method with Quantum Espresso codes 
(pw.x)?

If yes, How?

Thank you in advance

Dr. Abdullah
Umm Al-Qura University
Saudi Arabia



This email and any files transmitted with it are confidential and intended 
solely for the use of the individual or entity to whom they are addressed. If 
you have received this email in error please notify Email System Administrator 
(e_ad...@uqu.edu.sa ) . Please note that any views or opinions presented in 
this email are solely those of the author and do not necessarily represent 
those of the Umm Al-Qura University. Finally, the recipient should check this 
email and any attachments for the presence of viruses. The Information 
Technology and Technical Support Center of Umm Al-Qura University accepts no 
liability for any damage caused by any virus transmitted by this email.
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