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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">In addition to what Laurence wrote: I found this review helpful<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><a href="https://doi.org/10.1038/s41563-018-0165-7">https://doi.org/10.1038/s41563-018-0165-7</a>
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL">From:</span></b><span lang="NL"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> Sunday, March 24, 2019 2:32 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] How to find the valency of an element from case.scf file?<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">No, the </span><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#222222">valency of Yb is not 2.28 and B is not 1.37</span><span style="font-family:"Verdana",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">Chemical "Valence" stems back to the original work of Pauling, and in a modern interpretation is very close to the Bond Valence Sum which are given by "x nn". It depends upon local
co-ordination.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">Experimental "valence" measurements such as EELS, XPS have been cross-correlated against the chemical valence.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">Plane wave or (L)APW DFT calculations do not give this, except in the bond distances if they are minimized and sometimes in the band occupancies. Pure orbital approaches do.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">A different approach is the Bader charge, which connects to the ionicity and sometimes the valence.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">The charge within the RMT is related to the valence, but is not the same and is rarely that useful.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">(And one has Born effective charges, and others...)<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Sun, Mar 24, 2019 at 1:05 PM Anup Shakya <<a href="mailto:npshakya31@gmail.com">npshakya31@gmail.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear All,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I have done non-magnetic calculations for YbB6 where Yb exist in mixed valent state. The scf has been converged using U and J along with SOC. I wanted to get the information about the valency of the respective atoms after convergence and
when I checked the case.scf file I found the following information.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">CHARGES OF MIXED CHARGE DENSITY<o:p></o:p></p>
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<p class="MsoNormal">:CTO : INTERSTITIAL UP = 5.246046 DN = 5.246046 TOT = 10.492091<o:p></o:p></p>
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<p class="MsoNormal">:CTO001: CHARGE SPHERE 1 UP = 33.860076 DN = 33.860076 TOT =
<span style="color:red">67.720153</span><o:p></o:p></p>
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<p class="MsoNormal">:CTO002: CHARGE SPHERE 2 UP = 1.815644 DN = 1.815644 TOT =
<span style="color:red"> 3.631288</span><o:p></o:p></p>
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<p class="MsoNormal">:CTO003: CHARGE SPHERE 3 UP = 1.815651 DN = 1.815651 TOT =
<span style="color:red"> 3.631301</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<o:p></o:p></p>
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<p class="MsoNormal">:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000<o:p></o:p></p>
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<p class="MsoNormal">:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000<o:p></o:p></p>
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<p class="MsoNormal">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00000<o:p></o:p></p>
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<p class="MsoNormal">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00000<o:p></o:p></p>
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<p class="MsoNormal">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00000<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">It can be seen clearly that the 1st atom total charge is given as 67.72 which is close to Yb atom i.e, 70. So, if I subtract 70 from the above number I get around 2.28. Similarly the 2nd and third atoms are B where after subtracting the
valency of B I get a value of around 1.37. Does this mean that the ground state valency of Yb is 2.28 and B is 1.37 from the calculations? Please suggest. Looking forward to hearing from you.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Sincerely,<o:p></o:p></p>
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<p class="MsoNormal">Anup Pradhan Sakhya,<o:p></o:p></p>
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<p class="MsoNormal">Visiting Fellow,<o:p></o:p></p>
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<p class="MsoNormal">TIFR<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><br clear="all">
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:9.5pt">Professor Laurence Marks</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:9.5pt">"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi</span><br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:9.5pt">Corrosion in 4D:
</span><a href="http://MURI4D.numis.northwestern.edu" target="_blank"><span style="font-size:9.5pt">MURI4D.numis.northwestern.edu</span></a><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:9.5pt">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" target="_blank"><span style="font-size:9.5pt">www.cfw.org/100-percent</span></a><o:p></o:p></p>
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<p class="MsoNormal">Co-Editor, Acta Cryst A<o:p></o:p></p>
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