<div dir="ltr">Dear wien2k users,<div><br></div><div> So far I have seen many papers for structural parameters of <b>anatase</b> TiO2, but all are giving the same error as described in earlier mail. In this regard, can anybody send the proper structural parameters for <b>anatase TiO2</b>. </div><div><br></div><div>Looking forward to positive responses.</div><div><br></div><div>with regards,</div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 29, 2016 at 7:09 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="im HOEnZb"><div dir="ltr"><span style="font-size:12.8px">Dear Peter,</span><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"> There is no confusion between Ang & bohr. I am attaching details which has used for structural parameters.</div></div></span><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 29, 2016 at 6:37 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your struct file is wrong. The RMTs are much too small.<br>
<br>
Ang -- Bohr ???<span><br>
<br>
On 12/29/2016 01:39 PM, shamik chakrabarti wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>
<br>
---------- Forwarded message ----------<br>
From: *shamik chakrabarti* <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a><br>
<mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>>><br>
Date: Wed, Jul 27, 2016 at 8:01 PM<br>
Subject: Ghost band error in volume optimization of TiO2<br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br></span><div><div class="m_168198355514095586h5">
<mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuw<wbr>ien.ac.at</a>>><br>
<br>
<br>
Dear wien2k users,<br>
<br>
I have tried to optimize the volume of TiO2<br>
(anatase) by starting with -10% to 10% with a difference of 5% of the<br>
initial volume. While in the first iteration itself ghost band error<br>
arises. I am attaching the TiO2 struct file & scf2up file herewith this<br>
mail. What could be the sources of error & what is the solution for it?<br>
<br>
Any response in this regard is highly appreciated.<br>
<br>
In this regard, can anybody send me the correct structure file for<br>
Anatase TiO2?<br>
<br>
with regards,<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Associate<br>
Electroceramics Lab<br>
Dept. of Metallurgical & Materials Engineering<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Associate<br>
Electroceramics Lab<br>
Dept. of Metallurgical & Materials Engineering<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div><span>
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P.Blaha<span><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="m_168198355514095586gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Shamik Chakrabarti<br>Research Associate</div><div><span style="font-size:12.8px">Electroceramics Lab</span><br>Dept. of Metallurgical & Materials Engineering<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div></div></div></div></div>
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Shamik Chakrabarti<br>Research Associate</div><div><span style="font-size:12.8px">Electroceramics Lab</span><br>Dept. of Metallurgical & Materials Engineering<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div></div></div></div></div>
</div>