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<p class="MsoNormal">Hi Pablo, <o:p></o:p></p>
<p class="MsoNormal"><span style="font-family:Times;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">Can you clarify your first sentence?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">I thought that when we do LDA+U in the quenched magnetism mode (runsp_c_lapw), the U (and J) would affect the band structure.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">Thanks,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">Jianxin <o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of delamora <delamora@unam.mx><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Sunday, March 24, 2019 at 12:00 PM<br>
<b>To: </b>"wien@zeus.theochem.tuwien.ac.at" <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><span style="font-size:12.0pt;color:black">Anup,<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black">If you have done a non-magnetic calculation then there is no point to include U and J (*inorb)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><br>
Now, a question; why do you say that Yb exists in a mixed valent state?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">I calculated this compound and I got a large Yb:4f state at Ef, and a tiny Yb:5d, the B contribution is also very small<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">So, my question; Can this be called "a mixed valent state"?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Saludos<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Pablo<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">De:</span></b><span style="color:black"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Anup Shakya <npshakya31@gmail.com><br>
<b>Enviado:</b> sábado, 23 de marzo de 2019 07:04 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] How to find the valency of an element from case.scf file?</span><span style="font-size:12.0pt;color:black">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Dear All,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">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></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">CHARGES OF MIXED CHARGE DENSITY<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:CTO : INTERSTITIAL UP = 5.246046 DN = 5.246046 TOT = 10.492091<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:CTO001: CHARGE SPHERE 1 UP = 33.860076 DN = 33.860076 TOT =
</span><span style="font-size:12.0pt;color:red">67.720153</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:CTO002: CHARGE SPHERE 2 UP = 1.815644 DN = 1.815644 TOT =
</span><span style="font-size:12.0pt;color:red"> 3.631288</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:CTO003: CHARGE SPHERE 3 UP = 1.815651 DN = 1.815651 TOT =
</span><span style="font-size:12.0pt;color:red"> 3.631301</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00000<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00000<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00000<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">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></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Sincerely,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Anup Pradhan Sakhya,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Visiting Fellow,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black">TIFR<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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