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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