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 <<a href=3D"mailto:rolarson at mymail.mines.edu" target=3D"_b=
lank">rolarson at mymail.mines.edu</a>><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>

--0015175906860ba3b804d31dcab0--
--0015175906860ba3c804d31dcab2
Content-Type: application/octet-stream; name="AuCr.struct"
Content-Disposition: attachment; filename="AuCr.struct"
Content-Transfer-Encoding: base64
X-Attachment-Id: f_hbv8p5g50
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--0015175906860ba3c804d31dcab2--