<div dir="ltr">Dear Prof. Blaha,<br><div><br></div><div> Thank you for your advice, Sir. It's working after reducing ecut to -9 Ry.</div><div><br></div><div>With regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 26 Sept 2021 at 17:11, 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">If it cannot find the Fe 3p semicore states in a reasonable energy <br>
range, this means that the problem was already in the first iteration, <br>
or in fact during initialization.<br>
I'd guess your 2nd atom lost all 3d electrons in the first cycle because <br>
of wrong P states.<br>
<br>
Am 26.09.2021 um 09:47 schrieb shamik chakrabarti:<br>
> Dear Prof. Blaha,<br>
> The error has appeared for atom no. 2 which is <br>
> Fe & not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve <br>
> the issue?<br>
> <br>
> with regards,<br>
> <br>
> <br>
> On Sun, 26 Sept 2021 at 12:51, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> This comes most likely from core leakage. During init_lapw you have to<br>
> reduce -ecut XXX untile the P core states do not leak out anymore.<br>
> <br>
> Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:<br>
> > Dear Wien2k users,<br>
> ><br>
> > I was trying to simulate the optimized structure of<br>
> > LiFePO4. However, at the second cycle the error appeared as;<br>
> ><br>
> > 'SELECT' - no energy limits found for atom 2 L= 1<br>
> > 'SELECT' - E-bottom -0.73912 E-top -200.00000<br>
> ><br>
> > I have attached the struct file herewith this mail for your<br>
> consideration.<br>
> ><br>
> > Any response will be eagerly awaited.<br>
> ><br>
> > with regards,<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>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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> <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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</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>