[QE-users] Pseudo potential

[Pietro Delugas]

Yes Occupation Numbers. For each   k-point are first printed all the 
computed  eigenvalues and then occupation for each KS state.


On 31/08/20 11:57, Yuvam Bhateja wrote:
> 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 
> <mailto: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 <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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