[Pw_forum] total magnetization and absolute magnetization

[Arles V. Gil Rebaza]

dear Elham, could you provide the entire input file, please.
so, if your system is a metallic compound, may be you should change the
smearing tag and increase the degaus values.

Best

PhD. Arles V. Gil Rebaza
Instituto de Física La Plata
La Plata - Argentina




2015-06-07 12:26 GMT-03:00 Elham <e.chemistry83 at gmail.com>:

> 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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-- 
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