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<p>Hello all,</p>
<p>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.</p>
<p>It is not immediately apparent to me how I might calculate the
EFG at some other positions, given some electronic structure.<br>
</p>
<p>The physical reality in solids of course is that the electric
field gradient exists everywhere in the structure - not just at
the atomic positions.<br>
</p>
<p>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?</p>
<p>Apologies in advance if this is not the correct forum for this
question. <br>
</p>
<div class="moz-signature">Cheers<br>
<br>
-- <br>
Allen Majewski<br>
--------------------------------<br>
<a href="http://www.phys.ufl.edu">http://www.phys.ufl.edu/~majewski</a><br>
Department of Physics <br>
University of Florida, NPB B164 <br>
<a class="moz-txt-link-abbreviated" href="mailto:majewski@phys.ufl.edu">majewski@phys.ufl.edu</a><br>
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