Dear Prof. Peter Blaha, Thank you for your quick reply!
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? On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > No, state-tracking is not implemented. > > Summing up eigenvalues "by hand" is not that easy for a metal. > > You need to consider the different weights for different k-points, and > you need to consider that near EF some eigenvalues will not necessarily > have > occupation 0/1, but better "integration methods" like TETRA or TEMP(S) > ( and not the primitive "root-sampling" which you attempt) will > lead to partial occupations of those states. > > For sure, SO can change the occupation of some states and I don't see > anything "bad" by that. > > Am 10.12.2010 08:25, schrieb Bin Shao: > >> Dear all, >> >> According the force theorem method, we can calculate MAE by the following >> steps in wien2k: >> >> 1. nosoc-scf >> 2. x lapwso -up >> 3. x lapw2 -so -up/dn >> 4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn >> 5. get the difference of the above value with different directions of >> magnetization >> >> >> 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 >> 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 >> 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 >> 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. >> >> 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! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/bbf2837b/attachment.htm>
