Hi, I notice from the ld1.x input help file under config:
"Negative occupancies are used to flag unbound states; they are not actually used.” Though it is worth noting that PAW UFP files generated by such a configuration do have channels corresponding to those level/momenta. Cheers, Zack > On Sep 5, 2020, at 12:30 AM, Poonam Kaushik <poonamkaushi...@gmail.com> wrote: > > 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 <poonamkaushi...@gmail.com > <mailto:poonamkaushi...@gmail.com>> 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 <poonamkaushi...@gmail.com > <mailto:poonamkaushi...@gmail.com>> 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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