[QE-users] Constrained magnetism calculations question

Felix Frontini felix.frontini at mail.utoronto.ca
Thu May 28 23:40:52 CEST 2020


Hi All,

I am working on a system where I want to implement constrained magnetism and I don't understand what the relation between the starting_magnetization(i) value and actual magnetic moment on site i is. I read here https://lists.quantum-espresso.org/pipermail/users/2011-March/019612.html that when constrained_magnetization='atomic' is used that the starting_magnetization is no longer constrained between -1 and 1 and that it's value should be set as the target value. What is the relation between this value and the magnetic moment in units of Bohr magneton?
Best,

Felix Frontini
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