Dear colleagues,
I would like to solicit your
help in checking the workability of the latest Chargemol version (
ddec.sourceforge.net) for performing DDEC6 atomic population analysis. My
research group routinely uses the VASP 5 and Gaussian 09 codes, so we know it is
reading and processing the VASP 5 (AECCAR0, AECCAR2, CHG, & POTCAR) and
Gaussian 09 (.wfx) files correctly.
Where I need help
is in checking to make sure the code is successfully processing files for other
software codes such as CP2K, GPAW, SIESTA, etc. If you are able to run those
data successfully with Chargemol code, it would be extremely helpful to fellow
users if you could send me a summary of how you prepared and processed those
data. Then I will add brief instructions to the users manual for the benefit of
other users.
In particular, I am unsure which of those
codes are generating cube files in units of angstroms and which are generating
them in atomic units (bohrs). Recently, I added option to the Chargemol code
that allows to specify in job_control.txt which type of units to use in reading
the cube file. But, since I do not presently use those quantum chemistry codes,
I have to rely on users to provide information about the format of those cube
files.
Whatever clarity you can provide about how to
generate and process those data files would be
appreciated.
Sincerest
thanks,
Tom Manz