<div dir="ltr">Dear Mostefa,<br><br>here is what I have got for BaTiO3:<br><br><font face="courier new, monospace">SUMMARY OF POLARIZATION CALCULATION<br>=======================================================================================<br>
Value | spin | dir(1) | dir(2) | dir(3)<br>---------------------------------------------------------------------------------------<br>Electronic polarization (C/m2) sp(1) [-9.782796e-12, -2.902497e-13, 4.879618e-01]<br>
Ionic polarization (C/m2) sp(1) [ 1.365657e-11, 1.365657e-11, -1.760570e-01]<br>Tot. spin polariz.=Pion+Pel (C/m2) sp(1) [ 3.873774e-12, 1.336632e-11, 3.119048e-01]<br>---------------------------------------------------------------------------------------<br>
TOTAL POLARIZATION (C/m2) both [ 3.873774e-12, 1.336632e-11, 3.119048e-01]<br>=======================================================================================</font><br><br>Please see the enclosed file with the full log on lambda1 case. You can then compare to your data. One possible reason that your calculation did not work might be related to the version of w2w (I suspect it is too old?). Please make sure that you use the <b>latest version 1.0-betta4 of w2w</b> from<br>
<a href="http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/">http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/</a><br>I would strongly advise to <b>update the BerryPI</b> (Version 1.2, Mar 12, 2014).<div>
<br></div><div>As to the second part of your question (Rhombohedral-LaCoO3 polarization in (111) direction): I do not see a problem. You have 3 components of polarization, which should be sufficient. It is hard to say for sure without seeing the structure, but I suspect that you even do not need to do the extra work with coordinate transformations as in this example (<a href="https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors">https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors</a>). Just give it a try.</div>
<div><br></div><div><br></div><div>Thank you</div><div>Oleg</div><div><br></div><div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jul 20, 2014 at 6:57 AM, mostefa djermouni <span dir="ltr"><<a href="mailto:djermouni_mostefa@yahoo.fr" target="_blank">djermouni_mostefa@yahoo.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div><div style="color:rgb(0,0,0);font-family:'bookman old style','new york',times,serif;font-size:14pt;background-color:rgb(255,255,255)">
<span>Dear Oleg Rubel</span>,<br><div><br>Please I have 2 <span><span>questions</span></span>:<br></div><div style="color:rgb(0,0,0);font-size:18.6667px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent">
First, I <span>repeat your tutorial</span>_1 (BaTiO3) <span>with Berrypi</span>_1.1, but <span><span>unfortunately</span></span>, I have <span>found this attached results</span>, could you please help me.<br></div><div style="color:rgb(0,0,0);font-size:18.6667px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent">
Second, Can I <span>calculate Rhombohedral-LaCoO</span>3 polarization in (111) direction?<br><br></div> Thanks in advance.<br><br><div><div><div style="color:rgb(0,0,0);font-family:'bookman old style','new york',times,serif;font-size:14pt;background-color:rgb(255,255,255)">
<div>-------------------------------------------------------<br>Mostefa DJERMOUNI<br>Modeling and Simulation in Materials Science Laboratory<br>University of Sidi Bel-Abbes<br>22000 Sidi Bel-Abbes, Algeria<br>Tel: <a href="tel:%2B213%20795%20626%20105" value="+213795626105" target="_blank">+213 795 626 105</a><br>
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