[Wien] Radial expectation lapwdm

[David Tompsett]

Dear All,

I need a little help with the program lapwdm.

I am trying to quantify the radial extent of d-orbitals of manganese ions.
I wanted to use the expectation value <r> calculated by lapwdm using
RINDEX=11, LSINDEX=1.

I am not using SO-coupling and am using the latest release of Wien2k.

A few questions:
1) Is RINDEX=11, LSINDEX=1 the correct setting?
2) For spin up I have :XOP  1  2   360.97696     0.00000   360.97696
    For spin dn I have :XOP  1  2   166.01005     0.00000   166.01005
a)   What units is r in?
b)  Also,  should I divide these numbers by the occupation n_s for each
spin to get the expectation?
c)   Even after dividing by the occupations, the values for spin up and
spin down are quite different by nearly a factor of three. Seems strange to
me, am I comparing the right things?
3) Is it possible to calculate the expectations for particular l,m for
instance for just t_2g orbitals?

Many thanks,
David.
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