Dear Stephen Zhang, Thank you so much for your response. If this is the case, then will it create a problem in the rest part of the calculations? Should I need to change my pseudopotentials? Here is the configuration of pseudopotentials Fe: LDA 3d7 4s1 S: [Ne] 3s2 3p4 3d-2
Thanks and regards, Poonam Sharma ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India. On Sat, Sep 5, 2020 at 10:56 AM 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
