<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> I was trying to simulate the voltage for the reaction LiCrTiO4 to Li2CrTiO4. I did GGA+U (with U for both Cr & Ti). However, I did not achieve the desired voltage. The voltage is coming out to be ~1 V using GGA+U while the experimental value is 1.4-1.5 V. In this regard what is your advice?</div><div><br></div><div>I am also curious to know why you advised that this is not a B3LYP problem?</div><div><br></div><div>Looking forward to your esteemed suggestions.</div><div><br></div><div>with regards</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 20 Mar 2021 at 22:19, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.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">
<div>
<p>I checked the files you sent in the large emails.</p>
<p>This is NOT a B3LYB calculation (I was curious anyway because of
the large cell)<br>
</p>
<p>The scf1up file shows;</p>
<p>LDA+U potential added for atom type 9 L= 2 spin up<br>
and all other TM atoms.</p>
<p>So what are you really doing ??</p>
<p>Did you run a normal GGA calculation first ??<br>
</p>
<div><br>
</div>
<div>Am 20.03.2021 um 12:20 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,
<div><br>
</div>
<div>I am running a simulation on a compound (str file
attached) with B3LYP. It shows error (as given below) at the
2nd cycle of the iteration<br>
</div>
<div>
<div>'SELECT' - no energy limits found for atom 10 L= 0
<br>
'SELECT' - E-bottom -1.47145 E-top -200.00000 </div>
<div><br>
</div>
<div>I am attaching the struct file herewith this mail. </div>
<div><br>
</div>
<div>Looking forward to your reply.</div>
<div><br>
</div>
<div>with regards <font color="#888888"><br>
</font></div>
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<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>
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<pre cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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</blockquote></div><br clear="all"><div><br></div>-- <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>