Error on selecting CV as coordination number

[Seunghwan_Kwon]

Hello,

I have a question regarding the selection of collective variable (CV) as coordination number using ICONST file in metadynamics simulation.

From the link "https://www.vasp.at/wiki/index.php/ICONST", I have chosen CV as the coordination number of C---Cl in the Cl substitution reaction of CH3Cl.

And I wanted to use "W" and "S" flag in ICONST file to modify the parameters in coordination number equation.

So, I wrote ICONST file like this:
"
W 1 6 1.1 9 14 0
W 1 5 1.5 9 14 0
S 1 1 5
".

The outcome of this metadynamics run was this error message: "Error reading ICONST (item 1 ): unsupported coordinate type".

When I ran the same metadynamics simulation with "R" and "D" flag in ICONST file like this:
"
R 1 6 0
R 1 5 0
D 1.1 1.5 5
",
the error did not appear and the simulation was successfully finished.

I am wondering what would be the cause of the error when using "W" and "S" flag in ICONST file.

I have attached the files of the failed simulation.

Thank you for reading.

[jonathan_lahnsteiner2]

Dear Seunghwan_Kwon,

The error you are reporting is based on the fact, that you are trying to use features that do not exist in vasp5.4.4.
To use the W tag in the ICONST file you have to upgrade to a later version of vasp.
There is no possibility of making these features available in vasp5.4.4

All the best Jonathan