Hyperfine calculation
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 5
- Joined: Mon Oct 11, 2021 9:41 am
Hyperfine calculation
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
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
-
- Global Moderator
- Posts: 474
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: Hyperfine calculation
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
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
-
- Newbie
- Posts: 5
- Joined: Mon Oct 11, 2021 9:41 am
Re: Hyperfine calculation
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.
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.
-
- Global Moderator
- Posts: 474
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: Hyperfine calculation
Could you share the INCAR, POSCAR, POTCAR, KPOINTS and OUTCAR files of your calculation?
-
- Newbie
- Posts: 5
- Joined: Mon Oct 11, 2021 9:41 am
Re: Hyperfine calculation
Dear sir,
output file is include in this zip folder along with the other input files, kindly consider this folder
sorry for the inconvenience
output file is include in this zip folder along with the other input files, kindly consider this folder
sorry for the inconvenience
You do not have the required permissions to view the files attached to this post.
-
- Global Moderator
- Posts: 474
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: Hyperfine calculation
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?
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?