Phonon restart option

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valln59
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Phonon restart option

#1 Post by valln59 » Tue Oct 05, 2021 11:08 pm

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

alex
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Re: Phonon restart option

#2 Post by alex » Wed Oct 06, 2021 8:11 am

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

andreas.singraber
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Re: Phonon restart option

#3 Post by andreas.singraber » Mon Oct 11, 2021 10:29 am

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

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