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Wed Jul 6 14:13:09 CEST 2005


Using pseudopotential code, a "model solid" is made by superposition of atomic 
spheres, where the potential outside each sphere goes to an absolute zero. The 
individual band energies are referenced to the macroscopically averaged 
electrostatic potential.  In a separate supercell calculation, the 
electrostatic potential shift due to the interface is determined.

How can I calculate the planer atomic electrostatic potential (lstart? Lapw0?) 
and plot as a function of distance up the cell?
Does one put an atom in a large fcc unit cell and superimpose to make a model 
solid?   Does dstart do this for you?

I read on the mailing list that the energy from deep core states can be used 
as a reference for band offset calculations (something FP-LAPW can do but not 
pseudopotential code, correct?).  Can someone elaborate on how to go about 
doing this?

I would greatly appreciate any comments and advice.

Thank you,

Javier Rosado





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