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!
How to define a constrained MD path (IRCCAR)?
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kgsteen
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mike_foster
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Re: How to define a constrained MD path (IRCCAR)?
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).
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fabien_tran1
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Re: How to define a constrained MD path (IRCCAR)?
Hi,
Explanation will soon be added on the VASP wiki. We will let you know.
Explanation will soon be added on the VASP wiki. We will let you know.
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kgsteen
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Re: How to define a constrained MD path (IRCCAR)?
Great - thank you!