[Wien] Calculation about the effect of external magnetic field
Dear all, I notice that a external magnetic field could be applied in wien2k by orb. And I used the order ' runsp_lapw -ec 0.0001 -orb -p ' to calculate the effect of external magnetic field on the electronic structures of Fe3O4, and there are no change happened. I also tried many tests on other materials, and the results are also the same with that without the external magnetic field. So it means the external magnetic field has no effect on the properties of the materials, which is not consistent with the experimental results. Therefore I want to know whether the function of adding external magnetic field worked ? Best Regards, Yanli Wuhan University of Science and Technology, Wuhan, P.R.China 430070___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Calculation about the effect of external magnetic field
Dear Dr. Gerhard H. Fecher, Thank you very much for your reply. So for example, if I want to see the effect of external magnetic field on the properties(such as the Fermi level, DOS and Bandstructures) of Fe3O4(the saturated magnetic moment of Fe3O4/unit cell is about 8.0. mu_B ) , I am wondering whether I should try runfsm_lapw -m -7.0(or other non-saturated value of magnetic moment) -orb ? Thank you again! Best Regards, Yanli___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Calculation about the effect of external magnetic field
Dear Dr. Martin Pieper, Thank you for your help! For my calculation, I have ever tried different values of magnetic field ( 0.1 T, 1T, and 10T) and all of them have no effects on the electronic structures such as DOS, or bandstructures e.g. So you mean I should try a even larger magnetic field ? Thank you again! Best Regards, Yanli ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Calculation about the effect of external magnetic field
Dear Dr.Gavin Abo, Thank you for your reply. And I want to ask another question. Weather the subroutine SRC_ORB (namely the part of adding an external magnetic field) consider the affection of a magnetic field on shape of the bandstructure and DOS? Or just simply consider the affection of a shift of the Fermi level? Thank you very much for your patient! Best Regards, Yanli___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] The question about the calculation with the magnetic field
Hello, I carried out the calculations with the external magnetic field. However, I have a puzzle. I found that the results without the external magnetic field and that with the external magnetic field value equal zero (namely define Bext=0 ) are different. The calculated magnetic moments and the band structures are different. Could you give me the answer? Thanks a lot. Best Regards, Yanli Li ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
