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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120530/ff2edf21/attachment.htm>
