My Community

Posted: **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!

Posted: **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).

Posted: **Fri Feb 03, 2023 7:32 pm**

Hi,

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

Posted: **Fri Feb 03, 2023 10:04 pm**

Great - thank you!

My Community

How to define a constrained MD path (IRCCAR)?

How to define a constrained MD path (IRCCAR)?

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

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

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