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<div class="moz-cite-prefix">Roze,<br>
<br>
BiFeO3 is a particularly horrible example for a ferroelectrics
neophyte.<br>
<br>
You should look into better behaved (at least within DFT)
materials, such as PbTiO3 or BaTiO3, first, before you<br>
can approach BiFeO3 with confidence.<br>
<br>
Second, you should elaborate on the "ferroelectric properties"
that you have in mind. I can think of ten different<br>
things related to ferroelectricity: some of these could be probed
with DFT and others could not.<br>
<br>
Finally, you should not forget to include your full affiliation
when you are addressing this forum.<br>
<br>
Sincerely,<br>
<br>
Serge<br>
<br>
<br>
<br>
On 9/16/14 12:14 PM, Roze Ridi wrote:<br>
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type="cite">
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font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, Sans-Serif;font-size:12pt">
<div style="" class="">Dear All,</div>
<div style="" class="">I am totally a new user of Q_E code. I
tried many examples and now I can do some calculations.</div>
<div style="" class="">However, I couldnt finst complete set of
examples which can guide me how to calculate the Ferroelectric
properties from QE.</div>
<div style="" class="">Can someone guide me and share some
related examples. I will be happy to do some test calculations
on BiFeO3 because I am interested in Multiferroics.</div>
<div style="" class="">Thank you in Advance.</div>
<div style="" class=""><a moz-do-not-send="true" style=""
class="" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
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<div class="moz-signature">
<div>-- <br>
Serge M. Nakhmanson <br>
Dep-t of Materials Science & Engineering, and Institute of
Materials Science <br>
University of Connecticut <br>
Storrs, CT 06269-3136 <br>
Phone: (860) 486-5252 <br>
<a href="http://satori.ims.uconn.edu/">http://satori.ims.uconn.edu/</a><br>
<br>
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