[Wien] Strange results lapwdm

[David Tompsett]

Dear All,

I have been attempting to use lapwdm to obtain the expectation value of the
radial distribution of orbitals i.e. <r>.

I have attempted the simplest case that I could think of, the hydrogen atom
in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the
charge lies inside the muffin tin. Then after converged SCF cycles I ran "x
lapwdm -up" with input:

-9.     Emin cutoff energy
1       number of atoms for which density matrix is calculated
1 1 0  index of 1st atom, number of L’s, L1
11 1   r-index, (l,s)-index