Thanks very much for you help, I have made the changes that you suggested. In a related calculation, I created a supercell of a gold lattice and introduced a chromium atom in order to model chromium atoms in substitutional sites. I followed the guidelines in the users guide and everything in the calculation seemed to go well. However I noticed that the a, b and c parameters had been slightly reduced (around 5%) from the values that I had entered originally. Am I correct in thinking that this adjustment was made to account for the new lattice configuration? I have attached the struct file from the calculation.
Thanks again in advance, Bob Larson On Mon, Jan 7, 2013 at 3:38 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > I checked your scf and struct files: > > a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces you > to have r(Ru)=2.0), use it also for hcp-Ru. > (I don't think the effect will be very large, but ...) > > b) You cannot do these calculations with just ONE k-point ! > For metallic Ru you should use something like "10000" when running > x kgen; > and since also RuO2 is metallic, use a similar number (maybe 5000, since > RuO2 contains more atoms/cell than Ru). > > c) Finally, check how much the differences in :RTO depend on > RKMAX (case.in1; 7 by default). Once you have the first scf-calculation > saved, increase it to 8, do another run_lapw and compare the resulting RTO > > The possible errors are not so easy to quantify. Besides computational > parameters (which you can check as mentioned above), the error from DFT is > hard to quantify and only from experience for a certain quantity in > comparison with experiment we can estimate it. > From my experience with Isomer shifts in Fe (M?ssbauer), it should be ok > within 10-20 %, but it could be different for Ru .... > > > > ForwardedMessage.eml > Subject: > Electron density at ruthenium nucleus > From: > Robert Larson <rolarson at mymail.mines.edu> > Date: > 01/05/2013 06:13 PM > To: > wien at zeus.theochem.tuwien.ac.**at <wien at zeus.theochem.tuwien.ac.at> > > > Hello, > I would like to compare the change in electron density at the nucleus of a > ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, RuO2. > This is for Ru97 electron capture decay half life predictions. > > I am seeing a difference of 0.02% for total electron density by comparing > the :RTO001 values for each case -- which agrees well with experimental > data. I have attached the struct and scf files for each case. > > My questions are 1) do these calculations look reasonable? and 2) what > would an estimate be for the uncertainty of :RTO electron density values? > > I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and > Intel Fortran composer_xe_2011_sp1.9.289. > > Thanks very much, > Robert Larson > Colorado School of Mines > Golden, CO > > -- > > P.Blaha > ------------------------------**------------------------------** > -------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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/20130112/467fd39d/attachment.htm>