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> List-Post: wien@zeus.theochem.tuwien.ac.at 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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