What are the units being used in
kinisireads in a file, the units are modified such that distances are in angstrom and time in picoseconds (these are the standard units for length and time in MDAnalysis objects, while for VASP we internally convert from femtoseconds to picoseconds on parsing), this means that time objects in the
parser_paramsshould use in the input unit (i.e. femtoseconds VASP objects or picoseconds for MDAnalysis objects). The
msdattribute are in units of squared-angstrom and the
dtattribute are in units of picoseconds. The diffusion or jump-diffusion coefficient has units of squared-centimetre per second and the conductivity is millisiemens per centimetre (these were chosen as they are common units for these parameters).
I have been using
kinisiin my research and would like to cite the package, how should I do this?
Thanks for using
kinisi, we recommend that you cite the arXiv preprint which discusses the methodology along with a specific reference to the version of
kinisithat has been used.
Please have a look at our arXiv preprint to learn about how
kinisicompare to the similar functionality in
kinisiAPI is based on the
kinisioffers insight that is not possible with
pymatgen. We investigate this in this Jupyter Notebook.
I got a strange
memory_limitrelated error, what’s happening?
Check out the specific page that we have related to this error.