How to define a constrained MD path (IRCCAR)?

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kgsteen
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How to define a constrained MD path (IRCCAR)?

#1 Post by kgsteen » Tue Jan 31, 2023 9:17 pm

Hello,

The ICONST page has recently been updated with two new flags (IS and IZ), which (seemingly) allow the definition of a discretised constrained MD path. At present, the link to the IRCCAR file is broken or missing.

Is this capability (defining a discretised MD path) currently available in VASP?
If so, which version?
If so, could you provide an example IRCCAR file?

Thank you!

mike_foster
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Re: How to define a constrained MD path (IRCCAR)?

#2 Post by mike_foster » Fri Feb 03, 2023 5:47 pm

I don't know anything about this feature, but you can see how the file is read starting on line 433 in src/internals.F (VASP6.3.2).

fabien_tran1
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Re: How to define a constrained MD path (IRCCAR)?

#3 Post by fabien_tran1 » Fri Feb 03, 2023 7:32 pm

Hi,

Explanation will soon be added on the VASP wiki. We will let you know.

kgsteen
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Re: How to define a constrained MD path (IRCCAR)?

#4 Post by kgsteen » Fri Feb 03, 2023 10:04 pm

Great - thank you!

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