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--></style></head><body lang="EN-US"><div class="WordSection1"><p class="MsoNormal">Hi all,<o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">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. <o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">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. <o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">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? <o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">Best,<o:p></o:p></p><p class="MsoNormal">Hien Vo<o:p></o:p></p><p class="MsoNormal">PhD Student<o:p></o:p></p><p class="MsoNormal">Chemistry Department | The University of Chicago <o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">Best,<o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">Hien Vo<o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p></div></body></html>