Dear Prof. Peter Blaha,<br><br>Thank you for your reply!<br><br>where to find the weight of spin-up and spin-dn? I compared "E" and "WEIGHT" of spin-up and spin-dn, but they keep the same values.<br><br>
Please give me some suggestions, thank you!<br><br><div class="gmail_quote">On Thu, Dec 16, 2010 at 3:04 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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">SO mixes spin up and down, thus there are the same eigenvalues in the up/dn files.<br>
However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn ....<br>
<br>
Am 16.12.2010 04:00, schrieb Bin Shao:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div class="h5">
Dear Prof. Peter Blaha,<br>
<br>
Thank you for your suggestion for summing up eigenvalues!<br>
<br>
But something still puzzle me. After soc, I find the eigenvalues in case.energyso or case.help_files of spin-up and spin-down keep the same value, while the values given<br>
in the last line of case.scf2_up/dn are different. Why?<br>
<br>
<br>
Please give me some comments, thank you in advanced!<br>
<br>
Best,<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></div><div class="im">
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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<br>
-- <br>
-----------------------------------------<br><font color="#888888">
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</div></div></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>