<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> With your advice the simulation is running smoothly. I have changed the iqtlsave parameter to one again after getting convergence with zero. However, after changing it to one the simulation converges smoothly.</div><div><br></div><div>Thanks once again.</div><div><br></div><div>with kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 18 Nov 2022 at 14:59, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">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">
<div>
<p>For small C spheres, the setting of an LO for C-2s may lead to
problems, in particular when one is not yet self-consistent.<br>
</p>
<p><br>
</p>
<p>If you set iqtlsave to zero for some time, it is fine, but at the
end of the scf you should switch it back and check if the error is
still present. Also check for qtl-b warnings.<br>
</p>
<p>If the error comes back, it needs a deeper investigation, but
probably you can remove this error by</p>
<p>i) choosing larger C-RMT (the present structure would allow
larger spheres)</p>
<p>ii) removing the C-2s LO (second line for l=0 for all C atoms).</p>
<p><br>
</p>
<div>Am 18.11.2022 um 08:22 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">I may solve the problem by setting the iqtlsave
parameter to zero in case.in2. But upto 8th structure I have
obtained converged SCF by setting the iqtlsave to one. Is it
proper to set it zero from the 9th structure onwards?<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 18 Nov 2022 at 11:32,
shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</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 dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I have tried to optimized a
structure with option 7 in x optimize. It ran up to 8th
structure well. However during running 9th structure it
stops with an error; .</div>
<div>" Semicore band ranges too large".</div>
<div><br>
</div>
<div>I have attached the structure. </div>
<div><br>
</div>
<div>Looking forward to hearing from you.</div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<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>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<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>
<br>
<fieldset></fieldset>
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<pre cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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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>