<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto">I tried different values of R0 (R0=0.0001 BU, 0.00001 BU, 0.00004 BU) for calculating the electron density at the nucleus. Of course, t<VAR id=yui-ie-cursor></VAR>he electron density changes for different values of R0 and so the predicted electron capture rate also changes. However I am not trying to compare the calculated electron capture rate with the experimental result. By taking a suitable average over R0, I can probably get a good agreement between WIEN2K calculation and the experimental result. However I am interested to calculate the rate of increase of the electron density at the nucleus under compression. As I compress 7BeO lattice, the fractional change of the electron density at the nucleus (Delta_Lambda/Lambda) increases linearly with the applied external pressure. This result was
obtained from both WIEN2K calculations and experiment. However the slope of the staright line (Delta_Lambda/Lambda versus Pressure plot) is very different for WIEN2K calculation and experimental result. From WIEN2K calculation, I get </div>
<div style="RIGHT: auto">K_P=0.42X10^-4 (GPa)^-1, whereas expt result is K_P=(2.2+-0.1)X10^-4 (GPa)^-1. The calculated value of K_P is essentially independent of R0. I tried different values of R0 and do not find any change in the calculated value of K_P. So naturally taking average over R0 will not change K_P. It is very robust. However the consideration of a finite nucleus will change the character of the wave function ( both radial and Z-dependence) within the nuclear volume. So I think the consideration of a finite nucleus will change the calculated value of K_P and it should increase the value bringing it closer to the experimental number. </div>
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<div style="RIGHT: auto">Isomer shift is not directly proportional to the electron density at the nucleus and people tune the calculations using experimental results. In the case of isomer shift, I am interested to know how well WIEN2K calculations agree with the change of isomer shift under compression. Please refer me to a suitable publication where the change of isomer shift under compression has been studied. </div>
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<div style="RIGHT: auto">With best regards</div>
<div style="RIGHT: auto">Amlan Ray</div>
<div style="RIGHT: auto">VECC, Kolkata</div>
<div style="RIGHT: auto">India</div></div></body></html>