[CP2K-user] [CP2K:12514] Re: Dielectric constant calculation in CP2K

[Ant Stone]

Dear Vladimir:

Thank you very much indeed for your reply.  I haven't managed to find
anyone who has performed dielectric constant calculations in CP2K so far
and my results have been so strange (always ~1 for water no matter which T
I use in my simulations) that I have been wondering if maybe CP2K is not
appropriate for this purpose for some reason or whether there's a problem
with the way I outputted my dipole moments files.  I just can't figure out
what is going wrong.

Thank you for your suggestion; I did write a script myself, but keep
getting values of ~1 (instead of ~80) at 20 C.  I have tried several
versions of the fluctuation expression I provided in my initial post, I
have checked my units repeatedly, and nothing helps.

For the past few days I have been trying to understand the tutorial script
you referred to in case there's a hint there as to why my own script
doesn't generate reasonable results.  However, there are a few points in
the tutorial script that I don't understand, such as what the "weights"
parameter is and where it comes from (it looks like the dipole moment files
generated by CP2K and used in the tutorial script must have been formatted
differently to current-day moment files so that makes it tough to figure
out what is going on--i.e., exactly which data the tutorial script is
using).  It's also not possible to tell exactly what M_vec is made up of.
Thank you very much for the link to the paper, but unfortunately, it
doesn't provide the kind of nitty gritty I need to follow the example in
the tutorial and my own calculations.

I have been hoping that someone here who has run these calculations
successfully might see my post and give me some hints or maybe even let me
know if CP2K is not the method to use for this.  Thanks a lot anyway.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191119/afbc29b2/attachment.htm>