[Wien] Electron density at ruthenium nucleus

[Peter Blaha]

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

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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