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 <[email protected]
<mailto:[email protected]>> wrote:
Thanks for your suggestions
On Fri, 28 Aug, 2020, 10:43 pm Yuvam Bhateja, <[email protected]
<mailto:[email protected]>> 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,
<[email protected] <mailto:[email protected]>> wrote:
Hello QE users,
Is there any specific Pseudo potential for spin polarized
calculation?
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