[Pw_forum] [GIPAW] Calculation of electric field gradients (EFGs) at arbitrary positions in lattice

[Allen Majewski]

Hello all,

The default behavior of gipaw.x (v5.3.0), with job='efg', is to 
calculate the electric field gradient (EFG) tensors at only the atomic 
positions specified in the input file of the corresponding scf calculation.

It is not immediately apparent to me how I might calculate the EFG at 
some other positions, given some electronic structure.

The physical reality in solids of course is that the electric field 
gradient exists everywhere in the structure - not just at the atomic 
positions.

Suppose I wanted to use GIPAW to calculate the EFGs in some structure at 
positions other than the atomic positions from which the calculation is 
derived (or better yet, everywhere inside the structure using some 
specified resolution). Is it possible by any "pedestrian" means, and if 
not what might I look to modify within the GIPAW module to achieve this?

Apologies in advance if this is not the correct forum for this question.

Cheers

-- 
Allen Majewski
--------------------------------
http://www.phys.ufl.edu/~majewski <http://www.phys.ufl.edu>
Department of Physics
University of Florida, NPB B164
majewski at phys.ufl.edu
---------------------------------

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