[QE-users] Problem in SOC + magnetic calculations

[Lorenzo Paulatto]

> Can anyone suggest to me why my system is converging to non magnetic case?

Because of different initial conditions, and of different treatment of magnetism.
kind regards
--
Lorenzo Paulatto - Paris
On Jul 28 2021, at 8:43 pm, MEGHA GOYAL <megha3294 at gmail.com> wrote:
> Dear Expertise,
> I tried to perform SOC + magnetic calculations using quantum espresso.
>
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> In case of Ferromagnetic calculations, I got the following magnetization,
> total magnetization = 3.82 Bohr mag/cell
> absolute magnetization = 4.25 Bohr mag/cell
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> However, in the FM+SOC, the magnetization results for the final structure is,
> total magnetization = 0.00 0.00 0.00 Bohr mag/cell
> absolute magnetization = 0.00 Bohr mag/cell
>
> Can anyone suggest to me why my system is converging to non magnetic case?
>
> Thanks in advance
> --------------------------------------------------------------------------------
> Megha Goyal
> Research Scholar
> Department of Physics
> Sant Longowal Inst. of Engg. & Tech.
> (Deemed University, Under MHRD, Govt. of India)
> Longowal, Sangrur -148106 (Punjab), India
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