[Wien] charge density of a single atom

[Dr. Sharat Chandra]

Hi

I am interested in obtaining the variation in the charge density with respect 
to r, for isolated Y atom. For this I have seen the convergence of total energy 
with respect to the unit cell length, RMT*kmax and Gmax and I use a single 
k-point for all the calculations. I obtain 15 a.u. as the converged unit cell 
parameter. I have put the atom in the centre of the unit cell. scf shows that 
there are 11 electrons in the valence band, ie., 4s2, 4p6, 4d1, 5s2. The input 
for lapw2 in electron density calculation is the range of the valence electrons 
energy obtained in the scf file. I carry out the calculation of the 3D charge 
density using XCrysden, using RHO, ANG, VAL, NODEBUG as the inputs for lapw5 
program.

I calculate the the distribution of the charge density from the (1/2,1/2,1/2) 
to (1,1/2,1/2) direction along the single line to get the rho(r) versus r on a 
300 point grid from the xsf data save by XCrysden. When I perform an 
integration of this data (by integrating the r versus 4*pi*r^2*rho(r) data) to 
obtain the total charge, I get ~20 electrons. I should be getting either 11 
electrons, or 39 electrons, which is the atomic number of Y, what I get is 
neither here nor there.

Can you please tell me what I am doing wrong? Is it that I have to use AIM to 
get the real charge density, or any other method is to be used?

Regards

Sharat Chandra