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I would assume that if you want to compare these 2 systems in energy then you need to use the same Rmt in both systems, and it would be with 1.66, otherwise I assume that in the secont system (after Li extracction) the spheres will overlap if 1.72 is used.</div>
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Now, if you have different # of atoms in each system then I cannot see how you can compare these systems.<br>
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Pablo<br>
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<div dir="ltr">Dear Prof. Blaha,
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<div> In a lithium-based compound, I have Rmt(Li)=1.72 while after extraction of 1-mole lithium the Rmt of the rest of the Li atoms becomes Rmt(Li) = 1.66 , whether these two compounds are comparable for the calculation of Li extraction voltage
or I may need to fix both of them either at 1.72 or at 1.66?</div>
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<div>Looking forward to your advice.</div>
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<div>with regards, </div>
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<div dir="ltr" class="x_gmail_attr">On Sun, 22 May 2022 at 21:35, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" data-auth="NotApplicable">shamik15041981@gmail.com</a>> wrote:<br>
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<div dir="ltr">Thank you, Sir. I understand.</div>
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<div dir="ltr" class="x_gmail_attr">On Sun, 22 May 2022 at 21:18, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" data-auth="NotApplicable">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
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When these are 2 independent calculations, the RMT can differ and the <br>
optimal choice should be taken for each compound.<br>
<br>
If you want to compare total energies (or maybe partial charges), the <br>
RMTs must be identical.<br>
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Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:<br>
> Dear Wien2k users,<br>
> <br>
> I have a basic question regarding Rmt. Whether the <br>
> same element at different compounds can have different Rmt?<br>
> <br>
> Looking forward to hearing from you.<br>
> <br>
> with regards,<br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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