[Pw_forum] total magnetization and absolute magnetization

[Elham]

Dear all

I have been running spin polarization calculations (ferromagnetic) with QE.



  nspin =2 ,

  starting_magnetization(1)=  0.0 ,

  starting_magnetization(2)=  1.0 ,

  starting_magnetization(3)=  0.0 ,

  starting_magnetization(4)=  0.0 ,

  occupations='smearing',

  smearing='gaussian',

  degauss=0.001,



But the end of calculation I saw the system is anti-ferromagnetic (Based on
this sentence).



“In a simple ferromagnetic material they should be equal (except
possibly for an overall sign)

In simple anti ferromagnetic (like FeO, NiO)  TM is zero and AM is
twice the magnetization of each of the two atoms. “



Another question about amount of smearing contrib. (-TS) is must be zero?



!    total energy              =    -854.15700871 Ry

     Harris-Foulkes estimate   =    -854.15700870 Ry

     estimated scf accuracy    <       0.00000006 Ry



     The total energy is the sum of the following terms:



     one-electron contribution =   -6789.74368960 Ry

     hartree contribution      =    3441.81956694 Ry

     xc contribution           =    -258.58351489 Ry

     ewald contribution        =    2752.35067726 Ry

     smearing contrib. (-TS)   =      -0.00004842 Ry



     total magnetization       =     0.00 Bohr mag/cell

     absolute magnetization    =     1.44 Bohr mag/cell



Thanks a lot


Best Regards


Elham Ashuri

Ph.D. student of Physical Chemistry

Institute for Advanced Studies in Basic Sciences (IASBS)

Gavazang Road,Zanjan 45195-1159

IRAN
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