No subject

within 10-20 %, but it could be different for Ru ....<br>
<br>
<br>
<br>
ForwardedMessage.eml<br>
Subject:<br>
Electron density at ruthenium nucleus<br>
From:<br>
Robert Larson &lt;<a href=3D"mailto:rolarson at mymail.mines.edu" target=3D"_b=
lank">rolarson at mymail.mines.edu</a>&gt;<br>
Date:<br>
01/05/2013 06:13 PM<br>
To:<br>
<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">wien at z=
eus.theochem.tuwien.ac.<u></u>at</a><div class=3D"HOEnZb"><div class=3D"h5"=
><br>
<br>
Hello,<br>
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. =
=A0This is for Ru97 electron capture decay half life predictions.<br>
<br>
I am seeing a difference of 0.02% for total electron density by comparing t=
he :RTO001 values for each case -- which agrees well with experimental data=
. =A0I have attached the struct and scf files for each case.<br>
<br>
My questions are 1) do these calculations look reasonable? and 2) what woul=
d an estimate be for the uncertainty of :RTO electron density values?<br>
<br>
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.<br>
<br>
Thanks very much,<br>
Robert Larson<br>
Colorado School of Mines<br>
Golden, CO<br>
<br></div></div><span class=3D"HOEnZb"><font color=3D"#888888">
-- <br>
<br>
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=
 P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>-=
-------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href=3D"tel:%2B43-1-58801-165300" value=3D"+43158801165300" targe=
t=3D"_blank">+43-1-58801-165300</a> =A0 =A0 =A0 =A0 =A0 =A0 FAX: <a href=3D=
"tel:%2B43-1-58801-165982" value=3D"+43158801165982" target=3D"_blank">+43-=
1-58801-165982</a><br>

Email: <a href=3D"mailto:blaha at theochem.tuwien.ac.at" target=3D"_blank">bla=
ha at theochem.tuwien.ac.at</a> =A0 =A0WWW: <a href=3D"http://info.tuwien.ac.a=
t/theochem/" target=3D"_blank">http://info.tuwien.ac.at/<u></u>theochem/</a=
><br>
------------------------------<u></u>------------------------------<u></u>-=
-------------<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href=3D"mailto:Wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">Wien at z=
eus.theochem.tuwien.ac.<u></u>at</a><br>
<a href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=
=3D"_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien<=
/a><br>
</font></span></blockquote></div><br></div>

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