You have to check directly in the code. Without looking in the code I do not know what r-index = 11 should do ? I guess this is not a documented option, but Pavel Novak migth have put in something ....
Am 06.06.2012 14:11, schrieb 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 > > From the solution of the Schroedinger equation for a Hydrogen atom, the > result should be <r> = 1.5 au. > However the result from :XOP in the output of lapwdm is 104670.12. I do > not know what the units are. Also, the value of this result seems to > vary strongly with the RMT. > > Can anyone help me understand this behaviour or if there is a problem > with lapwdm? I looked through the source code, but could not follow it. > > Many thanks, > David. > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671