[QE-users] Computing frozen phonons for a ferromagnetic system

[Hien Vo]

Hi all,

I’m trying to compute phonons by the frozen phonon approach of a ferromagnetic system. I’m not exactly sure how to go about it. 

I’m planning to converge a unit cell of 20 atoms using the starting_magnetization option. Then I will use Phonopy to generate a set of 80-atom supercells with finite displacements and run pwscf on those. How should I treat magnetization in these supercells? I’m concerned that if I use starting_magnetization again, the systems might converge to different ‘magnetic moment per site’ values. 

I’m thinking of trying the constrained_magnetization=’atomic’ option and constrain each atomic magnetic moment to the value achieved in the 20-atom unit cell. Is this the way to go? 

Best,
Hien Vo
PhD Student
Chemistry Department | The University of Chicago 


Best,

Hien Vo

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