[Pw_forum] A Question about ILDOS on different planes

[Gabriele Sclauzero]

Dear P. Shok,
Il giorno 02/ott/2011, alle ore 17.25, pari shok ha scritto:

> Dear All,
> Hi.
> I got obsessed

Obsessed? OMG, take it easier!

> with finding LDOS on parallel planes of a structure and I am trying to find a way to get some results.
> In the last attempt, I calculated ILDOS on  the plane denoted by:

First, do you want to compute LDOS and visualize it on a plane or integrate it on a slice of the unit cell?
ILDOS is usually referring to LDOS integrated over an ENERGY range, but in your last email you were confusing the space and energy integrals...

>                        e1(1) = 1,
>                        e1(2) = 0,
>                        e1(3) = 0,
>                        e2(1) = 0,
>                        e2(2) = 1,
>                        e2(3) = 0,
>                        e3(1) = 0,
>                        e3(2) = 0,
>                        e3(3) = 0,       
> in the hope that I get the ILDOS on the plane at the bottom of the structure, and the other time with:
>                        e1(1) = 1,
>                        e1(2) = 0,
>                        e1(3) = 0,
>                        e2(1) = 0,
>                        e2(2) = 1,
>                        e2(3) = 0,
>                        e3(1) = 0,
>                        e3(2) = 0,
>                        e3(3) = 0.5,     
> for getting ILDOS on the plane in the middle of the structure.

You should first understand carefully what the e1,e2,e3 variables are and what units they use. Moreover, you forgot to specify x0, didn't you?

Please have a look here:
http://www.quantum-espresso.org/input-syntax/INPUT_PP.html#id4264978
The vectors and x0 are in alat units (this means cartesian coordinates, NOT crystal coordinates)! Is your cell cubic or tetragonal?
Then, what did you specify for x0?

I would strongly suggest you to run and understand example05 before going on.

> However, to my surprise, the results are just the same for the same range of the energy.

Of course, if you have used iflag=2 (which I can just guess, since you did not report the complete input), then e3 is not used (you have to define a portion of plane, how many vectors do you need, once you have given the origin x0?).

HTH


GS

> I was wondering whether the post possessing is working properly or I made a mistake.
> I really appreciate your help and suggestion.
> P. Shok
> PhD candidate at UMD.
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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