Hi, I had a similar problem too with lda calculations. You want to confirm that your pseudopotential files have all the electrons necessary for non zero magnetic moment. When I was getting zero magnetic moment, it was due to the fact that a few of my pseudopotential files were missing electrons from lower energy orbitals that were likely responsible for the magnetic order in the material.
Good luck, Stephen On Fri, Sep 4, 2020, 10:27 PM Poonam Kaushik <[email protected]> wrote: > Dear Experts, > I have one general question. During spin polarised calculations I am > getting zero local magnetic moments for all the atoms in LDA > approximations, this is something that I am not expecting. I am defining > some initial magnetizations also in the input file. > Is this depends on the choice of pseudopotentials or something else. > > Thanks and regards, > Poonam Sharma > > > > > ------------------------------------------------------------------------------------------------- > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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