Hyperfine calculation

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pooja_gangare
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Hyperfine calculation

#1 Post by pooja_gangare » Wed Dec 01, 2021 6:34 am

Dear all,
Kindly help me to suggest some input related to,
How to calculate the hyperfine structure using vasp.
what should I add in INCAR file except LHYPERFINE.
and how to analysis.
it would be great help
looking forward for your constructive suggestions
Thank you in advance
with kind regards
Pooja

henrique_miranda
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Re: Hyperfine calculation

#2 Post by henrique_miranda » Wed Dec 01, 2021 6:11 pm

This question is quite general so I moved it to the forum 'From users to users'.
Perhaps some other user with previous experience using this tag can help you.
If something is not clear in the documentation:
wiki/index.php/LHYPERFINE
please let us know

pooja_gangare
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Re: Hyperfine calculation

#3 Post by pooja_gangare » Thu Dec 02, 2021 2:46 am

Thank you sir for the help,
I should be more specific, and I'm truly sorry for that.
Actually when I performed hyperfine using LHYPERFINE = .TRUE.
the hyperfine parameters in output file shows 0.00 0.00 everywhere, i check on forum, i got to know that use some hybrid functional (i can not able to perform HSE because of computational expenses) or LDAU for calculating the hyperfine or else do NUPDOWN.
I rerun the calculation with PBE0. I got the same result again.
kindly help me with NUPDOWN parameter, how I suppose to change the parameter which is directly related to the change in the spin of the component.

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Re: Hyperfine calculation

#4 Post by henrique_miranda » Fri Dec 03, 2021 6:23 am

Could you share the INCAR, POSCAR, POTCAR, KPOINTS and OUTCAR files of your calculation?

pooja_gangare
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Re: Hyperfine calculation

#5 Post by pooja_gangare » Fri Dec 03, 2021 6:46 am

Dear sir,
output file is include in this zip folder along with the other input files, kindly consider this folder
sorry for the inconvenience
input.zip
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henrique_miranda
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Re: Hyperfine calculation

#6 Post by henrique_miranda » Mon Dec 06, 2021 8:54 am

I looked at your OUTCAR file and I see that not all the results are zero.
Is there some value that you would expect to be non-zero and is zero in the VASP output?
Which value would you expect to be non-zero and what is the reason you would expect that?

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