<div dir="ltr"><div>Dear Prof. Blaha,</div><div><br></div><div>                      Thank you for your advice Sir. Its running fine now.</div><div><br></div><div>with regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 19 May 2022 at 21:55, 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 you do it spin-polarized, create a proper case.inst file with <br>
non-magnetic Li, Sb and O, and only Co should be magnetic.<br>
<br>
instgen -ask<br>
init -sp -b ...<br>
<br>
Am 19.05.2022 um 10:56 schrieb shamik chakrabarti:<br>
> Dear Wien2k users,<br>
> <br>
>                      I am trying to simulate the material as attached to <br>
> the email. I encountered Ghost Band error at the 2nd cycle. I have tried <br>
> to modify the case.in1 with the information obtained from case.scf2 up, <br>
> however without success. Please respond with the remedy.<br>
> <br>
> with regards,<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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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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</blockquote></div><br clear="all"><br>-- <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>