[Wien] Magnetic anisotropy energy

[Madhav Ghimire]

Dear Prof. Blaha,
    Thank you very much for the good response.
It helps a lot. I follow the pattern as per your suggestions.
The jobs are submitted.
However, I have sligt confusion whether I have to use "runsp_lapw -orb -so
-p -ec 0.000001"
So, Could you please confirm if I am on the right track:

(i) Choose a symmetry, in which both magnetization directions can be
described (maybe even P1).
>>> I created the new structure file [P] of 20 atoms from the original
structure [P21/n] file of 6 atoms in a unit cell

(ii) runsp -ec 0.000001     with VERY good k-mesh (SO anisotropy is VERY
sensitive to k-mesh)
>>>  runsp_lapw -orb -p -ec 0.000001

(iii)  M in (001) in case.inso
x lapwso -up
x lapw2 -up -so
x lapw2 -dn -so
add the two "sum of eigenvalues" energies at the bottom of scf2up/dn

>>> After convergence of runsp_lapw step, I will generate case.inso for M
in (001) using initso_lapw
Then, shall I run  "runsp_lapw -orb -so -p -ec 0.0000001" before starting
x lapwso -up
x lapw2 -up -so
x lapw2 -dn -so
 or I can directly run these commands as you described ?

(iv)   M in (100) direction; and repeat the above steps.
The difference of these energies gives you the MAE.
>>> Same clarification needed for this steps

With thanks
Madhav Ghimire



On Wed, Sep 25, 2013 at 2:32 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> I would not do it with scf calculations, but using the "force theorem".
>
> Choose a symmetry, in which both magnetization directions can be described
> (maybe even
> P1).
> runsp -ec 0.000001     with VERY good k-mesh (SO anisotropy is VERY
> sensitive to k-mesh)
>
> M in (001) in case.inso
> x lapwso -up
> x lapw2 -up -so
> x lapw2 -dn -so
> add the two "sum of eigenvalues" energies at the bottom of scf2up/dn
>
> M in (100) direction; and repeat the above steps.
> The difference of these energies gives you the MAE.
>
> Papers: I don't know without checking, but there should be several papers
> by Igor Mazin
>
>
> Am 24.09.2013 10:53, schrieb Madhav Ghimire:
>
>> Dear Prof. Blaha and wien users,
>>
>> I tried to calculate the magnetic anisotropy energy (MAE) of
>> double-perovskites A2BB'O6 with magnetic ions in A (lanthanides) and B'
>> (transition metals) sites.
>> Following the definition and methods given in Phys. Rev. B 65 134422, i
>> obtain the MAE using
>> E=E(001)-E(100)
>> which is un-expectedly large (~ 1.0 eV)
>> I would be glad to get your opinion:
>> (i) In Wien2k, Can we calculate MAE as the total energy-difference
>> between E(easy axis magnetization) and E(hard axis) or need additional term
>> to include
>> (ii) Any relevant paper discussing about MAE based on Wien2k calculations
>>
>> Thanks
>>
>> Madhav Ghimire
>>
>> --
>> MANA, Nano-System Theoretical Physics Unit
>> NIMS, Tsukuba, Japan
>>
>>
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> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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-- 
MANA, Nano-System Theoretical Physics Unit
NIMS, Tsukuba, Japan
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