[Wien] Effect of finite nucleus on electron density at the nucleus

[Amlan Ray]

Thank you very much for all the comments I received from this forum regarding my earlier question. Let me describe my problem in some more detail. The electron capture nuclear decay rate is directly proportional to the electron density at the nucleus unlike the isomer shift problem. The observed percentage increase of the electron capture nuclear decay rate (Delta_lambda/lambda) under compression (such as the study of electron capture decay rate of 7BeO lattice under compression) is much larger (by a factor of 3-6) than the estimates from WIEN2K and other calculations. The discrepancy increases by many fold in the case of heavier elements.  However all those calculations use a point nucleus. I think the calculated percentage increase of the electron density at the nucleus due to the compression of the lattice could increase significantly if a finite nucleus is used. One reason for the increase of (Delta_Lambda/Lambda) could be the significant reduction
 of the electron density at the nucleus in the case of a finite nucleus as shown for a particular moment of the electron density (Phys. Rev A81, 032507, (2010) sent to me by Stefaan Cottenier]. So this is my motivation for thinking about using a finite nucleus in WIEN2K.  

Can you please tell me which subroutines of WIEN2K should be modified for introducing a finite nucleus? Of course, relativistic calculations have to be done. 

With best regards
Amlan Ray
Variable Energy Cyclotron Center
Kolkata, India
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