[QE-users] Pseudo potential

[Pietro Delugas]

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 <tanmaychaki at gmail.com 
> <mailto:tanmaychaki at gmail.com>> wrote:
>
>     Thanks for your suggestions
>
>     On Fri, 28 Aug, 2020, 10:43 pm Yuvam Bhateja, <yuvamb16 at gmail.com
>     <mailto:yuvamb16 at gmail.com>> 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,
>         <tanmaychaki at gmail.com <mailto:tanmaychaki at gmail.com>> wrote:
>
>             Hello QE users,
>             Is there any specific Pseudo potential for spin polarized
>             calculation?
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