Dear Prof. Peter Blaha,<br><br>Thank you for your quick reply!<br><br>I recheck the description of input file of lapw2 in UG and note the "efmod". But how to sum up eigenvalues at one single k-point in wien2k, can you give me some suggestions?<br>
<br><div class="gmail_quote">On Fri, Dec 10, 2010 at 4:08 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;">
No, state-tracking is not implemented.<br>
<br>
Summing up eigenvalues "by hand" is not that easy for a metal.<br>
<br>
You need to consider the different weights for different k-points, and<br>
you need to consider that near EF some eigenvalues will not necessarily have<br>
occupation 0/1, but better "integration methods" like TETRA or TEMP(S)<br>
( and not the primitive "root-sampling" which you attempt) will<br>
lead to partial occupations of those states.<br>
<br>
For sure, SO can change the occupation of some states and I don't see<br>
anything "bad" by that.<br>
<br>
Am 10.12.2010 08:25, 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 class="im">
Dear all,<br>
<br>
According the force theorem method, we can calculate MAE by the following steps in wien2k:<br>
<br></div>
1. nosoc-scf<br>
2. x lapwso -up<br>
3. x lapw2 -so -up/dn<br>
4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn<br>
5. get the difference of the above value with different directions of magnetization<div class="im"><br>
<br>
But when I intend to find the MAE contribution from different k-points, I encountered some problems. I tried to sum the eigenvalues at some special k-point manually from the<br>
case.energysodn/up files and used the fermi energy to determine the occupied states. Next I sum the eigenvalue of this occupied states including spin-up and spin-down and then get<br>
the difference of this values with different directions. In some cases, the contribution to MAE at a k-points maybe very large and the reason is that there may be one less<br>
occupied band near the fermi level in one direction than another. I have check the references and found a method called state-tracking to avoid this.<br>
<br>
So here is my question, how does the wien2k code obtain the "SUM of EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me some comments, thank you in advanced!<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>
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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>