Hi, I think the fractional occupations do have one more source: smearing (on top of delocalization that could be cured partially by +U). If the system is not metallic (neighter is a slab with dangling bonds) it is safe to reduce degauss, even drop smearing and see fractions leave the scene.
HTH, t On Mon, Aug 31, 2020 at 10:17 AM Pietro Delugas <[email protected]> wrote: > > Hi > > from the results of your calculation you have fractional occupations. Does > the literature report this material as insulator or as metal ? > > It might be that this fractional occupations are caused by the wrong > dispersion of the some atomic states. This a very well known problem of LDA > or PBE with localized d or f atomic states. One way to correct this behavior > is using LDA+U approach. > > I hope this helps > > regards > > Pietro > > On 31/08/20 09:46, tanmay chaki wrote: > > Dear sir, > As your suggestions I have changed the required things. But I got total > magnetization zero. but this compound has a magnetic moment which is reported > in the journal. I have attached the input and output file. please help me to > do correct calculations. > Thanking you. > > Tanmay Chaki > Research Scholar > N.B.U > > > On Fri, Aug 28, 2020 at 11:16 PM tanmay chaki <[email protected]> wrote: >> >> Thanks for your suggestions >> >> On Fri, 28 Aug, 2020, 10:43 pm Yuvam Bhateja, <[email protected]> wrote: >>> >>> Hey, >>> >>> As per my knowledge, there's no specific pseudopotential for spin >>> calculation. >>> >>> You need to use commands like nspin and starting_magnetization in order to >>> start your spin calculation. >>> >>> Your choice of XC Functional can affect the results in your spin >>> calculation. >>> >>> Let me know if it helps. >>> >>> Regards >>> Yuvam Bhateja >>> >>> On Fri, 28 Aug 2020, 10:38 pm tanmay chaki, <[email protected]> wrote: >>>> >>>> Hello QE users, >>>> Is there any specific Pseudo potential for spin polarized calculation? >>>> _______________________________________________ >>>> 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 >>> >>> _______________________________________________ >>> 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 > > > _______________________________________________ > 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 > > _______________________________________________ > 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 _______________________________________________ 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
