[Wien] Strange results lapwdm

[Gavin Abo]

May or may not help:

RINDEX = 11 => r**krad for krad > 10 => :XOP 104670.12 (large number)

Adding a negative sign will change the calculation:

RINDEX = -11 => 1/r**krad for krad < 10 => :XOP ? (small number)

File of reference: $WIENROOT/SRC_lapwdm/radint.f

On 6/7/2012 7:08 AM, David Tompsett wrote:
> Hi Peter,
>
> Thanks for the response. The option r-index = 11 is not in the UG, but 
> is documented in Pavel Novak's technical report on the Hyperfine Field 
> calculation so other users may strike it in future.
>
> Hopefully he will have some input.
>
> Thanks,
> David.
>
> On Thu, Jun 7, 2012 at 7:47 AM, Peter Blaha 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
>     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 <tel:%2B43-1-5880115671>
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