[Wien] Electron density at ruthenium nucleus

[Peter Blaha]

Supercell will NEVER reduce the unit cell parameters.

Probably you did it already in your first Au calculations !

Did you optimize the volume ?? After optimize.job the struct file
contains the lattice parameters from your "last" calculation!

PS: I don_t know what you want to simulate, but a 8-atom cell is way too 
small to simulate an "impurity".

On 01/12/2013 10:06 PM, Robert Larson wrote:
> 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 <mailto: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
>     <mailto:rolarson at mymail.mines.edu>>
>     Date:
>     01/05/2013 06:13 PM
>     To:
>     wien at zeus.theochem.tuwien.ac.__at
>     <mailto: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 <tel:%2B43-1-58801-165300>
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-- 

                                       P.Blaha
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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/
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