[QE-users] Pseudo potential

[Pietro Davide Delugas]

P.S.

Andrea dal Corso just made me notice that to study the magnetism you   
need an Nd  pseudo with 4F in valence.
Which was actually, maybe your first question.

at the link below you may dowload the one from the pseudolibrary.


https://filesender.garr.it/?s=download&token=a22f441c-9e68-4bba-8bf8-a5c8c8cf9efe
regards Pietro

On 8/31/20 10:17 AM, Pietro Delugas 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?
>>             _______________________________________________
>>             Quantum ESPRESSO is supported by MaX
>>             (www.max-centre.eu/quantum-espresso
>>             <http://www.max-centre.eu/quantum-espresso>)
>>             users mailing list users at lists.quantum-espresso.org
>>             <mailto:users at lists.quantum-espresso.org>
>>             https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>         _______________________________________________
>>         Quantum ESPRESSO is supported by MaX
>>         (www.max-centre.eu/quantum-espresso
>>         <http://www.max-centre.eu/quantum-espresso>)
>>         users mailing list users at lists.quantum-espresso.org
>>         <mailto:users at lists.quantum-espresso.org>
>>         https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing listusers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200831/5e452787/attachment.html>