Dear Stephen Zhang, >I don't think sulfur should have any d electrons
yes, you are right. I also don't know the meaning of 3d-2 in S. I took these pseudopotentials from the QE website. Here is the occupations of both as mention in pseudopotentials S: Valence configuration: nl pn l occ 3S 1 0 2.00 3P 2 1 4.00 Fe: nl pn l occ 4S 1 0 1.00 4S 1 0 0.00 4P 2 1 0.00 4P 2 1 0.00 3D 3 2 7.00 3D 3 2 0.00 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 12:27 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. >> >>
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