Queries about input and output files, running specific calculations, etc.
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payal_saha
- Newbie

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- Joined: Wed Jul 28, 2021 11:15 am
#1
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by payal_saha » Thu Dec 21, 2023 12:55 pm
Hello Everyone,
I have a doubt regarding the generalized Bloch theorem implemented in VASP. Can I use the generalized Bloch theorem to relax a spin spiral configuration (unit cell) and then use that relaxed unit cell for phonon calculation, keeping the generalized Bloch theorem during the phonon calculation? Basically, I want to ask: Can the generalized Bloch theorem be applied during phonon calculations?
It will be of great help if anyone kindly clears up my doubt.
Thanks in advance

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pedro_melo
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#2
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by pedro_melo » Thu Dec 21, 2023 6:20 pm
Dear payal_saha,
VASP can indeed work with the Genralised Bloch Theorem, and I would suggest that you read the relevant pages on the subject (
spin spirals) and the associated input file variables:
LSPIRAL,
QSPIRAL, and
LZEROZ.
However, I am not sure that the formalism with spin spirals is also present at the level of the phonon routines. I will query my colleagues and come back with an answer.
Kind regards,
Pedro Melo
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payal_saha
- Newbie

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#3
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by payal_saha » Fri Dec 22, 2023 10:25 am
Dear pedro_melo,
Thank you for the kind reply

. It would be extremely helpful if you could clear up my confusion regarding this point.
However, I am not sure that the formalism with spin spirals is also present at the level of the phonon routines. I will query my colleagues and come back with an answer.
With regards,
Payal Saha