[Pw_forum] plane averaged local potential

[Gabriele Sclauzero]

Dear Eduardo and Ghosh,

Prasenjit Ghosh wrote:
> 
> 
> 2009/10/28 Eduardo Ariel Menendez Proupin  >
> 
> Hello,
> I need to calculate plane averaged local potentials, and charges,
> for a heterostructure. I.e., 
> V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy  
> 
> I think I  can do it using PP to get V(x,y,z) in the 3D FFT grid and
> a write a program that makes the average. Then I want to obtain the
> macroscopic average, as defined in a triestine paper by Baldereschi,
> Baroni and Resta PRL 61 ,734 (1988).
> 
> Before spending one or two days  writing the program and become sure
> that is works fine, I would like to confirm that this is not already
> implemented in PP or in other utility of Quantum-ESPRESSO. 
> 
> Hi Eduardo,
> 
> The executable average.x can do the jobfor the input file  you 
> can see the example on Work function calculation..
> However, if you want to calculate the planar average of charge density, 
> you need to multiply it with the area of the xy plane, assuming you want 
> to plot along the z-direction.

I can confirm. I've been using that and it should give exactly the integral you 
wrote above.


> 
> Also I think (I'm not sure) it works only if the z- is perpendicular to 
> the xy-plane.

There is a variable that let's you chose the direction along which to plot the 
quantity 
(the other two are integrated up). Please read the header of PP/average.f90.

Cheers,

GS

> 
> With regards,
> Prasenjit.
> 
> 
> 
> -- 
> PRASENJIT GHOSH,
> POST-DOC,
> ROOM NO: 265, MAIN BUILDING,
> CM SECTION, ICTP,
> STRADA COSTERIA 11,
> TRIESTE, 34104,
> ITALY
> PHONE: +39 040 2240 369 (O)
>  +39 3807528672 (M)
> 
> 
> 
> 
> ___
> Pw_forum mailing list
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-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
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o  o

[Pw_forum] plane averaged local potential

[Prasenjit Ghosh]

2009/10/28 Eduardo Ariel Menendez Proupin 

> Hello,
> I need to calculate plane averaged local potentials, and charges, for a
> heterostructure. I.e.,
> V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy
>
> I think I  can do it using PP to get V(x,y,z) in the 3D FFT grid and a
> write a program that makes the average. Then I want to obtain the
> macroscopic average, as defined in a triestine paper by Baldereschi, Baroni
> and Resta PRL 61 ,734 (1988).
>
> Before spending one or two days  writing the program and become sure that
> is works fine, I would like to confirm that this is not already implemented
> in PP or in other utility of Quantum-ESPRESSO.
>
> Hi Eduardo,

The executable average.x can do the jobfor the input file  you can
see the example on Work function calculation..
However, if you want to calculate the planar average of charge density, you
need to multiply it with the area of the xy plane, assuming you want to plot
along the z-direction.

Also I think (I'm not sure) it works only if the z- is perpendicular to the
xy-plane.

With regards,
Prasenjit.



-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
 +39 3807528672 (M)
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[Pw_forum] plane averaged local potential

[Eduardo Ariel Menendez Proupin]

Hello,
I need to calculate plane averaged local potentials, and charges, for a
heterostructure. I.e.,
V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy

I think I  can do it using PP to get V(x,y,z) in the 3D FFT grid and a write
a program that makes the average. Then I want to obtain the macroscopic
average, as defined in a triestine paper by Baldereschi, Baroni and Resta
PRL 61 ,734 (1988).

Before spending one or two days  writing the program and become sure that is
works fine, I would like to confirm that this is not already implemented in
PP or in other utility of Quantum-ESPRESSO.

Thank you

-- 
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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