Re: [SIESTA-L] About workfunction

[Rainer Hoft]

Dear Septhiroth,

You can use the MacroAve utility in the siesta/utils directory.  In 
your siesta calculation, you need to ask for the electrostatic 
potential output

SaveElectrostaticPotential .true.
This will provide the electrostatic potential in .VH file.
Run macroave.x after editing macroave.in, specifying the system name 
etc.
This will give you a planar average in .PAV file, which I think is what 
you want.


Cheers,
Rainer

On 09/04/2007, at 6:06 PM, Septhiroth Lo wrote:


Dear All:
I want know a system workfunction.So how can i get the coulomb 
potential

distribution of a system using SIESTA? Because i want to polt one
direction (ex:along Z axis) V.S coulomb potential.
Thanks for help.

Re: [SIESTA-L] About workfunction

[Marcos Verissimo Alves]

Check the siesta manual: there is an option for writing the Hartree
potential (SaveElectrostaticPotential.true.).

Cheers,

Marcos

 Dear All:
 I want know a system workfunction.So how can i get the coulomb potential
 distribution of a system using SIESTA? Because i want to polt one
 direction (ex:along Z axis) V.S coulomb potential.
 Thanks for help.



-- 
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy



I have become so addicted to vi that I try to exit OpenOffice by typing :wq!