Dear Admin and Dear Users,
is there any way to restart a phonon calculation in VASP? I have a big system and the number displacement 427.
I have very limited access to the cluster. SO I want to finish the job in multiple steps. for this problem, the restart option could be the only solution.
I know I can work out with Phonopy+ VASP. But I want to get results using different IBRION options.
Your answer is highly appreciated
Thank you
Phonon restart option
Moderators: Global Moderator, Moderator
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alex
- Hero Member
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Re: Phonon restart option
Hello valln59,
may I suggest that you try the differencies between IBRION settings with a small cell, and continue with only one choice for the big system?!
This would save ressources.
Cheers,
alex
may I suggest that you try the differencies between IBRION settings with a small cell, and continue with only one choice for the big system?!
This would save ressources.
Cheers,
alex
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andreas.singraber
- Global Moderator
- Posts: 236
- Joined: Mon Apr 26, 2021 7:40 am
Re: Phonon restart option
Hello!
unfortunately at this point there is no restarting option for phonon calculations available directly in VASP.
There is of course the Phonopy+VASP strategy as you already mentioned.
A rather technical solution for "general checkpointing" would be to use this MANA tool: https://github.com/mpickpt/mana. However, we have never tested this approach and cannot help you with setting it up.. still, if you give it a try, please let us know whether it worked for you, thank you!
Because this issue came up repeatedly we are currently looking into ways to implement a restarting option. However, we are at a very early stage, it will take some time to have it released.
All the best,
Andreas Singraber
unfortunately at this point there is no restarting option for phonon calculations available directly in VASP.
There is of course the Phonopy+VASP strategy as you already mentioned.
A rather technical solution for "general checkpointing" would be to use this MANA tool: https://github.com/mpickpt/mana. However, we have never tested this approach and cannot help you with setting it up.. still, if you give it a try, please let us know whether it worked for you, thank you!
Because this issue came up repeatedly we are currently looking into ways to implement a restarting option. However, we are at a very early stage, it will take some time to have it released.
All the best,
Andreas Singraber