<div dir="ltr">Thanks Gavin. Its working now :)</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Dec 30, 2016 at 6:37 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="m_-448821106116559624moz-cite-prefix">I didn't look too much into it, but it
looks like your atomic positions in are in origin 1 setting:<br>
<br>
Ti 0 0 0<br>
O 0 0 0.20806<br>
<br>
I believe WIEN2k needs you to give them in the origin 2 setting [
<a class="m_-448821106116559624moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-March/022417.html" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/pipermail/wien/2015-<wbr>March/022417.html</a>
] as:<br>
<br>
Ti 0 0.25 0.875<br>
O 0 0.25 0.08306<div><div class="h5"><br>
<br>
On 12/30/2016 2:39 AM, shamik chakrabarti wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<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="m_-448821106116559624im m_-448821106116559624HOEnZb">
<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="m_-448821106116559624HOEnZb">
<div class="m_-448821106116559624h5">
<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_-448821106116559624m_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>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<br>
</span></blockquote>
<br>
-- <br>
<br>
P.Blaha<span><br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU
Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX:
+43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>
WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
</span>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/T<wbr>C_Blaha</a>
<div class="m_-448821106116559624m_168198355514095586HOEnZb">
<div class="m_-448821106116559624m_168198355514095586h5"><br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
</div>
</div>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="m_-448821106116559624m_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="m_-448821106116559624gmail_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>
</blockquote>
</div></div></div>
<br>______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br></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>