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<p class="MsoNormal">Dear All, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am writing this email after possibly going through all the faq and archives.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am initialising the attached struct file using prec 1 and -numk 20.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The scf convergence status for the 4 cases are shown below (Please note, the struct file remains the same for all the cases below)
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">1) uncharged state (no change in NE in in2c and BG charge in inm file) – everything works fine in this case.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">2) charged +1 (NE reduced by 1 in in2c and -1 BG charge in inm file ) - everything works fine in this case.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">3) charged +2 (NE reduced by 2 in in2c and -2 BG charge in inm file ) - everything works fine in this case. The same for +3 works as well.
<br>
<br>
4) However for the charged +4 state, I get the following error : <span lang="IN">
STOP L2main - QTL-B Error . <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="IN">Lapw2.error is empty. Case.scf2 has no details with the atom numbers (as a result, I am unable to correlate with the FAQs).
<br>
<br>
I have done the following. <br>
<br>
1) Tried increasing RMT from 2.5 to 3 to 3.7 (ensured that there is no charge leakage).<br>
<br>
2) Also increased the E(0/1/2) of the local orbitals. Still no help. <br>
<br>
3) Increased lvns to 8 as well<br>
<br>
Therefore, I am not sure how to find a solution to this. <br>
<br>
Any inputs would be very helpful. I have attached some relevant files. The entire directory can be downloaded from here</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">https://ubarcelona-my.sharepoint.com/:f:/g/personal/pnandi_ub_edu/Eln_VJdnfsZHiMUTwQup8mkBPTTkCsusZGmZJyPx8nACfw?e=j4MtuW<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you. <o:p></o:p></p>
<p class="MsoNormal">Best<span style="mso-ligatures:none;mso-fareast-language:EN-IN"> regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<br>
<br>
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