[Wien] Strange results lapwdm

[Peter Blaha]

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.
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671