[Wien] Electron density at ruthenium nucleus

[Robert Larson]

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 (Mössbauer), 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/>
> ------------------------------**------------------------------**
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