[QE-users] Pseudo potential

[Tamas Karpati]

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