<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Your structure is completely wrong -- the Ti-O distance is 1.41073 Angstroms! You probably made a mistake in the cif or positions (I have not searched this, you can).</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 28, 2020 at 11:02 AM shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">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 am obtaining Ghost band error at the first cycle during running anatase TiO2 (struct file attached). I have changed the Rmt of Ti to a higher value than that obtained from the original struct file, however, still not able to eradicate the error. </div><div><br></div><div>Looking forward to your suggestion in this regard.</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>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>