is cp2k the right software for me?

Axel akoh... at gmail.com
Thu Jan 29 04:24:57 CET 2009



On Jan 28, 8:49 pm, Jonas <jonas.an... at gmail.com> wrote:
> my question stands, though, as I am in a hunt for the right software
>

i doubt that cp2k is the right software for you.

it has a lot of features and allows to do rather complicated
calculations, but the upshot is that you have to "get your
hands dirty". most likely, all component to what you want to
do are there, but you'd most likely have to write your own tools
to extract the proper data and postprocess it into something
that can be visualized with some of the available tools.


>
> >> > would cp2k be useful in optimizing structure of the 3-D hydrogen bonded
> >> > crystal and calculating DOS, PDOS and band structure? Is there any GUI

there is no GUI. the tool closest to a GUI is an
(x)emacs mode for editing cp2k input files.

> >> to
> >> > visualize the results? Any input examples or references (since manual is
> >> > somewhat vague)

the cvs archive is full of (small) test cases that
are used to keep the code consistent, but can also
be used as examples for the syntax requirements of
certain features. some tutorial material is in preparation.

axel.


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