<div dir="ltr">Thank you Sir. I got it! I should put 4.98 for LiAB2.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 11 Mar 2024 at 19:21, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Putting RKmax=5 is almost right. Actually you should even put it <br>
accurately to 2 digits after the comma.....<br>
<br>
Am 11.03.2024 um 14:15 schrieb shamik chakrabarti:<br>
> Dear Wien2k users,<br>
> <br>
>                              I am trying to calculate lithiation voltage <br>
> of AB2 compound. For that I have two optimized structures of AB2 & <br>
> LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, <br>
> it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. <br>
> Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with <br>
> AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91.<br>
> <br>
> Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use <br>
> Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage?<br>
> <br>
> Eagerly waiting for a response,<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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-- <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><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></div></div></div></div></div></div></div>