<div dir="ltr">Dear Dr. Bhamu<div><br></div><div>In this tutorial video for optical properties with so coupling, they are using x kgen with so symmetry. So I think we should use -so tag.</div><div><a href="https://www.youtube.com/watch?v=lDW7cy1oZR4&t=147s">https://www.youtube.com/watch?v=lDW7cy1oZR4&t=147s</a><br></div><div><br></div><div>Check page no 135 of the UG to know about changing tetra.</div><div><br></div><div>Regards</div><div>Lokanath</div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
<table style="border-top:1px solid #d3d4de">
<tr>
<td style="width:55px;padding-top:13px"><a href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank"><img src="https://ipmcdn.avast.com/images/icons/icon-envelope-tick-green-avg-v1.png" alt="" width="46" height="29" style="width: 46px; height: 29px;"></a></td>
<td style="width:470px;padding-top:12px;color:#41424e;font-size:13px;font-family:Arial,Helvetica,sans-serif;line-height:18px">Virus-free. <a href="http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail" target="_blank" style="color:#4453ea">www.avg.com</a>
</td>
</tr>
</table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 19, 2017 at 6:53 PM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Lokanath,</div><div><br></div><div>Happy Diwali!</div><div><br></div>Hope you are enjoying your research at CU, TU.<br><div class="gmail_extra"><div><div class="m_-5601600009369741675gmail-m_1725675120186921667gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">I am having same structure what you have in recent past.</span></div><div><span style="font-size:12.8px"></span></div><div><span style="font-size:12.8px"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16508.html</a><br></span></div><div dir="ltr"><span style="font-size:12.8px"></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">I have three queries and looking forward your favor.</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><u>My first query:</u><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">I am not getting the reply submitted by </span><span style="font-size:12.8px"><span class="m_-5601600009369741675gmail-m_1725675120186921667gmail-sender m_-5601600009369741675gmail-m_1725675120186921667gmail-pipe"><a href="https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Jaroslav+Hamrle%22" rel="nofollow" target="_blank"><span><span>Jaroslav Hamrle</span></span></a></span> :</span></div><div><span style="font-size:12.8px"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16510.html</a><br></span></div><div><br><pre style="margin:0em">2b) when you want mesh for optical calculations to be finer, do:
x kgen -so (to generate finer mesh)
in third line in case.in2, <b>change value of TETRA to be 101</b> >> what does he mean by changing the value of TETRA?</pre><span style="font-size:12.8px"></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div><u><span style="font-size:12.8px">Second:</span></u></div><div><span style="font-size:12.8px"><br></span></div><div><div><span style="font-size:12.8px">I have PbCrO3 system with spin polarised and spin-orbit coupling.</span></div><div><span style="font-size:12.8px">I am running the case with 8 8 6 (total 35) k-points.</span></div><div><br></div><div><br><span style="font-size:12.8px"></span><span style="font-size:12.8px"></span></div></div><div><u><span style="font-size:12.8px">Third:</span></u></div><div><span style="font-size:12.8px"><br></span></div><span style="font-size:12.8px"></span><span style="font-size:12.8px">my next question is: what is mean by -s in your run script </span><br><pre>runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -<span style="color:rgb(255,0,255)">s</span> lapw1</pre><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Do I need to increase k-mesh using "x kgen -so" or "x kgen" is sufficient?</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Regards</span></div><div><span style="font-size:12.8px">Bhamu<span class="HOEnZb"><font color="#888888"><br></font></span></span></div><span class="HOEnZb"><font color="#888888"><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px">Dr. K. C. Bhamu</span><br></div><div dir="ltr">National Postdoctoral Fellow,<br>Physical and Materials Chemistry Division<br>Mob. No. <a href="tel:+91%2099752%2038952" value="+919975238952" target="_blank">+91-9975238952</a><br></div></font></span></div></div></div></div></div></div></div></div><div><div class="h5">
<br><div class="gmail_quote">On Fri, Jan 29, 2016 at 4:29 PM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><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"><div><div>What you need it to shift both position i.e. 0.50000 to 0.5010000 and 0.00000000 to 0.00100000.<br><br></div>Problem will be solved.<br><br></div>regards<br><br></div><div class="gmail_extra"><br clear="all"><div><div class="m_-5601600009369741675gmail-m_1725675120186921667gmail-m_6641934550079384875gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br><b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------<wbr>------------------</span><br>Dr. K. C. Bhamu<br><span style="color:rgb(0,0,0)">(UGC-Dr. D. S. Kothari Postdoc Fellow)</span><br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. <a href="tel:+91%2097829%2011977" value="+919782911977" target="_blank">+91-9782911977</a></span></b></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra <span dir="ltr"><<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>></span> wrote:<br><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"><div><div>Dear Fecher and Bhamu,<br></div>I also think that the error is due to the symmetry after changing the struct file. But the tutorial says ''Do not rerun the init_lapw as it may realize a higher symmetry. The intention is to keep symmetry unchanged between subsequent runs''. Just check the 3rd and 4 points of the link. <br><a href="https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors" target="_blank">https://github.com/spichardo/B<wbr>erryPI/wiki/Tutorial-3:-Non-or<wbr>thogonal-lattice-vectors</a><br><br></div>Thanks.<br><div><div> <br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><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"><div><div><div><div><div><div>Hello Lokanath<br></div>I did a mistake in my previous mail regarding rmt issue.<br></div>Your RMT is ok (I did a mistack in compilation).<br><br></div>your <b>x nn</b> gives error so definitely something is wrong with struct file.<br><br></div><b>Experts may help you.<br></b><br></div>regards<span><font color="#888888"><br></font></span></div><span><font color="#888888">Bhamu</font></span><div><div><b><br></b><div><div><br><br><br><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <span dir="ltr"><<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>></span> wrote:<br><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"><div><div><div><div>Dear Dr Bhamu, <br></div>Actually I have already searched for that. But as I am changing the position of an atom, I guess the symmetry breaks and the error comes. With the struct file with unchanged atomic position, it runs fine.<br><br></div>Dear Oleg Rubel,<br><br></div>Here I am attaching the two struct files used in “initial” calculation and after the displacement is introduced.<br><br></div>Thanks.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Would it be possible to attach the structure files used in “initial” calculation and after the displacement is introduced?<br>
<br>
Thank you<br>
<span><font color="#888888">Oleg<br>
</font></span><div><div><br>
> On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br>
><br>
> Dear Lokanath<br>
><br>
> Your error is wellknown if you search mailing list.<br>
> You may try : <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08405.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg08405.html</a><br>
><br>
> Some time ago I got same error and by compiling SRC_hf agin I overcome the error.<br>
><br>
> regards<br>
><br>
><br>
><br>
> ------------------------------<wbr>------------------<br>
> Dr. K. C. Bhamu<br>
> (UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
> Department of Physics<br>
> Goa University, Goa-403 206<br>
> India<br>
> Mob. No. <a href="tel:%2B91-9782911977" value="+919782911977" target="_blank">+91-9782911977</a><br>
><br>
> On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>> wrote:<br>
> Dear Users,<br>
><br>
> I am trying to calculate born effective charge for Bi atom in BiFeO3. I followed the tutorial for GaAs as BiFeO3 is having non orthogonal lattice vectors. I used berrypi with -s option as it consists of magnetic ion. But after changing the position of Bi atom by 0.001, when I put the command ''x dstart'' to initialize the electron density, it is showing 'rot-def' error. Please help.<br>
><br>
> Thanks in advance.<br>
><br>
> --<br>
> Lokanath Patra<br>
> Ph.D Scholar<br>
> Dept. of Physics<br>
> School of Applied and Basic Sciences<br>
> Central University of Tamil Nadu<br>
> Thiruvarur<br>
> Tamil Nadu - 610101<br>
> Ph no - <a href="tel:%2B91-8675834507" value="+918675834507" target="_blank">+91-8675834507</a><br>
><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>
><br>
><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>
<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><span><font color="#888888"><br>
</font></span></div></div></blockquote></div><span><font color="#888888"><br><br clear="all"><br>-- <br><div><div dir="ltr">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - <a href="tel:+91%2086758%2034507" value="+918675834507" target="_blank">+91-8675834507</a></div></div></div>
</font></span></div>
<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>
<br></blockquote></div><br></div></div></div></div></div></div>
<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>
<br></blockquote></div><span class="m_-5601600009369741675gmail-m_1725675120186921667gmail-m_6641934550079384875HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div><div dir="ltr">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - <a href="tel:+91%2086758%2034507" value="+918675834507" target="_blank">+91-8675834507</a></div></div></div>
</font></span></div>
<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>
<br></blockquote></div><br></div>
</blockquote></div><br></div></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">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - +91-8675834507</div></div></div>
</div>