[Wien] Extraction of atomic sphere potential

[Artem Tarasov]

Dear Prof Peter Blaha,

If possible, I would like to discuss another question regarding 
MT-potentials. I am currently trying to work with them using .vsp and 
.vtotal files. From general considerations it seems obvious that the 
dependence V(r)*r in the hartree/bohr axes should take the Z value for 
a given atom when r approaching the nucleus. However, I see that the 
values, to which the potentials from these files tend to, differ to 
some degree from Z. And this difference is not equal to VZERO (which 
was my first attempt to explain what happens). And at all I am puzzled 
by the fact, that when one considers the calculation of a unit cell, 
consisting of different atoms, potential of each of them differs from 
corresponding Z by its own value. Could you please explain to me the 
reason for this?


Best regards,
Artem Tarasov