Hi, I don't think sulfur should have any d electrons, but iron looks ok to me. I suggest finding the suitable pseudopotentials on quantum espressos main website https://www.quantum-espresso.org/pseudopotentials. You can click on the pseudopotential files and confirm whether or not they have the electrons you'll need.
Stephen On Fri, Sep 4, 2020, 11:58 PM Poonam Kaushik <[email protected]> wrote: > 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
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