The ABINIT Users Mailing List ( CLOSED )

[ramirez_o273@utpb.edu]

Dear Abinitioners, 
      Is there any way to obtain a closed form expression for the density or 
potential instead of just receiving the output files (DEN, POT, etc.)? The 
reason for wanting closed form expressions for these properties is to be able 
to perform integrations on them. For instance, if given the electrostatic 
potential, how could we obtain the plane averaged potential without having an 
expresion to integrate? Are there any utilities that do this automatically? 
Please, any help in either obtaining an expression for the density/potential 
or obtaining a plane-averaged potential would be greatly appreciated. What 
I'm trying to do is to calculate a work function by using a method described 
in Fall, C. J.; Binggeli, N.; Baldereschi, A. "Deriving accurate work 
functions from thin slab calculations" J. Phys.:Condens. Matter 11 (1999) 
2689-2696. I'm currently blocked by not being able to perform an integration 
on the plane averaged electrostatic potential to obtained its so-called 
macroscopic average.

Thanks in advance for any guidance and best regards,
Oscar M. Ramirez