[QE-users] Pseudo potential

[Yuvam Bhateja]

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, <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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