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<p style="margin-top:0;margin-bottom:0">Anup,</p>
<p style="margin-top:0;margin-bottom:0">If you have done a non-magnetic calculation then there is no point to include U and J (*inorb)<br>
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Now, a question; why do you say that Yb exists in a mixed valent state?</div>
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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</div>
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So, my question; Can this be called "<span>a mixed valent state</span>"?</div>
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Saludos</div>
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Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> 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?</font>
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<div>Dear All,</div>
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<div>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.</div>
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<div>CHARGES OF MIXED CHARGE DENSITY</div>
<div>:CTO : INTERSTITIAL UP = 5.246046 DN = 5.246046 TOT = 10.492091</div>
<div>:CTO001: CHARGE SPHERE 1 UP = 33.860076 DN = 33.860076 TOT = <font color="#ff0000">
67.720153</font></div>
<div>:CTO002: CHARGE SPHERE 2 UP = 1.815644 DN = 1.815644 TOT = <font color="#ff0000">
3.631288</font></div>
<div>:CTO003: CHARGE SPHERE 3 UP = 1.815651 DN = 1.815651 TOT = <font color="#ff0000">
3.631301</font></div>
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<div>SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY</div>
<div>:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000</div>
<div>:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000</div>
<div>:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00000</div>
<div>:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00000</div>
<div>:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00000</div>
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<div>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.</div>
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<div>Sincerely,</div>
<div>Anup Pradhan Sakhya,</div>
<div>Visiting Fellow,</div>
<div>TIFR</div>
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