[Wien] Total energy in electron doping case

=?iso-2022-jp?B?GyRCNVw6aj0oPVMbKEI=?= hmiyazak at ims.ac.jp
Tue Mar 24 11:46:39 CET 2009


Dear Prof. Blaha and WIEN2K users

I want to calculate total energy of electron doped system to evaluate
ferromagnetic ordering temperature, e. g. N. J. C. Ingel et al., Phys. Rev.
B 77, 121202 (2008). My purpose is to compare the ferromagnetic 
temperature changing with electron doping. 

I calculated the scf of pure compound, then changed NE in case.in2 and
ran lapw2 and mixer. I can get FER in case.scf2up and case.scf2dn but
ENE in case.scfm didn’t update. Could you please tell me how to get 
total energy in electron doping case?

Thanks in advance and best wishes.

H. Miyazaki




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