[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

[Franklin Zhan]

Dear All,
I am still not very clear about the kband setting for larger system calculation. 
If I use 3X3X2 supercell to calculate VBM or CBM of ZnO:H(H substitues one O site) and plot their isosurface using Xcrysden, in this system,  electron number(ne) is 643, the k_points is 12, and the nspin value should be 2, so set kband=ne/2+1 and kband=ne/2-1 for pp.x input files? besides, How does kpoint be set for pp.x input file?


Thanks in advance.


Franklin  Zhan
Ph.D student
School of Mechanical and Aerospace Engineering,
Nanyang Technological University, Singapore.




 




From: flima at if.usp.br
Date: Wed, 25 Jul 2012 10:03:20 -0300
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface

Dear Giuseppe,


Your are right, I am a physicist! Also, I completely forgot about the O2 fundamental state.
Thank you for reply and for your correction! :-)


Best regards all,


Filipe


On Wed, Jul 25, 2012 at 8:42 AM, Franklin Zhan <zhanhit at hotmail.com> wrote:





Many thanks to you guys. I learned a lot today.


Best regards,


Franklin  Zhan

Ph.D student
School of Mechanical and Aerospace Engineering,
Nanyang Technological University, Singapore.







> Date: Wed, 25 Jul 2012 13:15:01 +0200
> From: carlo.nervi at unito.it

> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface
> 

> Il 25/07/2012 12.41, Franklin Zhan ha scritto:
> > ...However, O2 molecule is not magnetic material, thus I do not
> > know why we need to take the spin polarization into consideration.
> 
> You have to review some chemistry...
> Try to have a look here:
> 
> http://www.youtube.com/watch?v=Isd9IEnR4bw
> 
> Carlo Nervi
> 
> -- 
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it Tel! :+39 0116707507/8

> Fax: +39 0116707855 - Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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-- 
_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 8249-4628 (TIM)

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