Dear Prof. Peter Blaha,<br><br>Thank you for your reply!<br><br><br><div class="gmail_quote">On Wed, Oct 27, 2010 at 3:37 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">init_lapw will determine the symmetry by itself and will find out that you do not have inversion symmetry.<br>
No need to worry.<br>
<br>
Am 27.10.2010 09:12, schrieb Bin Shao:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im">
Dear all,<br>
<br>
I intend to initialize a complex calculation by using init_lapw, but I have no idea how to make it for the information in init_lapw -h do not mention option about complex<br></div>
calculation (e.g. -c), or I just need to initialize a normal calculation and then copy the <a href="http://case.in" target="_blank">case.in</a> <<a href="http://case.in" target="_blank">http://case.in</a>>* files into <a href="http://case.in" target="_blank">case.in</a> <<a href="http://case.in" target="_blank">http://case.in</a>>*c?<div class="im">
<br>
<br>
Thank you in advance!<br>
<br>
Best regards,<br>
<br>
--<br>
Bin Shao, Ph.D. Candidate<br>
College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br></div>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><br>
<br>
<br>
<br>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br><font color="#888888">
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br>