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<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 class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">Am 20.03.2021 um 12:20 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rYaUOXqyVV5jHz9-ZuKKOdjcv=u3i8iBFX3muA9nPpTw@mail.gmail.com">
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<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>
<font color="#888888">--</font></div>
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-- <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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