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 > >
NdRu4As12.pw.in
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scf.out
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