[Wien] Electron density at the nucleus

[Amlan Ray]

Dear Prof. Blaha,
I have run BeO lattice case (space group P63mc) using WIEN2K code and found that the Be 1s state energy is = -6.204169219 Ry and the electron density at Be nucleus (RTO001) due to 1s core state is = 34.428627. Then the code was run again by reducing the BeO lattice parameters by 5%. As a result, Be 1s state energy increases to -5.971227606 Ry as qualitatively expected from uncertainty principle considerations. The core force also increases as expected and the total charge in sphere 1 also increases by about 0.3%. However as a result of the compression, the electron density at the nucleus due to the core 1s state decreases to 34.331679 from the earlier value of 34.428627 by about 0.3%. This result looks puzzling. As a result of compression, the kinetic energy of Be 1s state should increase and the 1s state electrons should be confined to a smaller volume thus increasing the electron density at the nucleus. The electron density of 2s states of Be at the
 nucleus increases due to the compression as expected. So the puzzle is why the electron density of the core 1s state of Be is decreasing due to the compression. The result given by WIEN2K also disagrees (by a factor of 5-6) with the experimental result regarding the observed increase of electron capture rate of 7BeO under compression.

I am interested to know how the calculation regarding the electron density at the nucleus is being done in WIEN2K code and what are the relevant subroutines to look at. If there is any published literature then please also refer me to those papers. 

With best regards
                                                     Amlan Ray
Address
Amlan Ray
Variable Energy Cyclotron Center
1/AF, Bidhna Nagar
Kolkata - 700064
India



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