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. > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 <tel:%2B43-1-5880115671> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/e40a99c3/attachment.htm>