Zitat von Hongyi Zhao <[email protected]>:
the distance between (0 0 0) and (0 0 0.5) in reciprocal space can
be obtained as follows:
(1/2) * reciprocal_vector_c = (1/2) * (1/c) = (1/2) * (1/
4.402900000) = 0.113561516 ( 1/Ang ) = 0.113561516 / 1.889725989
( 1/ Bohr ) = 0.060094171 ( 1/ Bohr ) .
As you can see, the 0.060094171 is so different from
0.377582633184648, any hints on the above deduce processure?
Please correct me if I'm wrong.
When I multiply your result with 2pi I get 0.3775828. Maybe this is missing?
ps. attached files include all the relative informations mentioned above.
Regards.
Best regards,
Eduardo Cifuentes.
-------------------------------------------------------
Miguel Eduardo Cifuentes Quintal
PhD Student
Department of Applied Physics
Cinvestav-Merida, Mexico.
e-mail: [email protected]
--------------------------------------------------------
----------------------------------------
Miguel Eduardo Cifuentes Quintal
PhD Student
Department of Applied Physics
Cinvestav-Merida, Mexico.
e-mail: [email protected]
----------------------------------------
> Date: Fri, 24 Jun 2011 11:45:59 +0800
> From: [email protected]
> To: [email protected]
> Subject: Re: [SIESTA-L] How to interprete x-axis in bands-file?
>
> On 06/22/2011 11:19 PM, Eduardo Cifuentes wrote:
> > Jan:
> >
> > The x-axis of the electronic band structure in siesta is on atomic
> > units, thats means, 1/bohr. It doesn't matter the units of
> > BandLinesScale label in the fdf file, the x-axis always is the distance
> > (in recipprocal space) between your points in the BandLines block.
>
> Thanks a lot for your explanations, from where can I find these
> informations given by you?
>
> Regards.
> --
> Hongyi Zhao <[email protected]>
> Institute of Semiconductors, Chinese Academy of Sciences
> GnuPG DSA: 0xD108493
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
