Dear All,<br><br>I need a little help with the program lapwdm.<br><br>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. <br>
<br>I am not using SO-coupling and am using the latest release of Wien2k.<br><br>A few questions:<br>1) Is RINDEX=11, LSINDEX=1 the correct setting?<br>2) For spin up I have :XOP 1 2 360.97696 0.00000 360.97696<br>
For spin dn I have :XOP 1 2 166.01005 0.00000 166.01005<br>a) What units is r in?<br>b) Also, should I divide these numbers by the occupation n_s for each spin to get the expectation?<br>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?<br>
3) Is it possible to calculate the expectations for particular l,m for instance for just t_2g orbitals?<br><br>Many thanks,<br>David.<br>