Dr. Pietro, Sorry for putting another question in a thread. When you said fractional occupation, from where are you reading the data?
Are you saying on the basis of data written below "k = 0.0000 0.0000-1.0000 ( 4508 PWs) bands (ev):" or the "Occupation numbers." I apologize in advance if it is a stupid question, I am very new in DFT. Regards Yuvam Bhateja On Mon, 31 Aug 2020, 1:47 pm 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
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