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<DIV><FONT face=Verdana color=#0000ff size=2>Dear Paolo Giannozzi,</FONT></DIV>
<DIV><FONT face=Verdana color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#0000ff size=2>
Thank you for your kindly reply, the information about wyckoff position is
really helpful. You mean the point group might not be found by the Q-E with the
right label, So we could disregard the label found in the output file, the
program should give the right results as long as the atomic postion was created
correctly under the specific point group. By the way,URL <A
href="http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html">http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html</A> could
not be connected. Thank you again.</FONT></DIV>
<DIV><FONT face=Verdana color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#0000ff size=2> Best regards</FONT></DIV>
<DIV><FONT face=Verdana color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#0000ff size=2>Hongkien Feng</FONT></DIV>
<DIV align=left>
<DIV align=left><FONT face=Verdana size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" SIZE=2>
</FONT></DIV>
<DIV><FONT color=#c0c0c0><FONT face=Verdana size=2>fenghongjian</FONT></DIV>
<DIV><FONT face=Verdana size=2>2007-08-03</FONT></FONT></DIV></DIV>
<DIV><FONT face=Verdana size=2>
<HR>
</FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>发件人：</STRONG> Paolo
Giannozzi</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>发送时间：</STRONG>
2007-08-03 17:39:42</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>收件人：</STRONG> PWSCF
Forum</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>抄送：</STRONG> </FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>主题：</STRONG> Re: [Pw_forum] BiFeO3
problem</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV> </DIV>
<DIV>On Aug 3, 2007, at 10:15 , Xunlei Ding wrote:</DIV>
<DIV> </DIV>
<DIV>> Another question is: whether R3c symmetry is included in PWSCF,</DIV>
<DIV>> or whether "c" can be recognized by PWSCF.</DIV>
<DIV> </DIV>
<DIV>ALL point symmetries that are relevant for periodic systems</DIV>
<DIV>are included in PWscf. PWscf may not be able to recognize</DIV>
<DIV>a given point group and to assign the correct label, but this</DIV>
<DIV>has no effect on the final results. PWscf will find all point</DIV>
<DIV>symmetries that are there. If it doesn't find them, it is</DIV>
<DIV>because they are not there.</DIV>
<DIV> </DIV>
<DIV>BiFeO3 should have the same structure as LiNbO3:</DIV>
<DIV><A
href="http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html">http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html</A></DIV>
<DIV> </DIV>
<DIV>Paolo</DIV>
<DIV>---</DIV>
<DIV>Paolo Giannozzi, Democritos and University of Udine, Italy</DIV>
<DIV> </DIV>
<DIV> </DIV>
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