UT theoretical chemistry code forum

Hi,

Thanks to Wenjie for pointing out the mistake in my cube file. I was creating a cube file from a set of atoms, some of which were out of the box -- and Dacapo doesn't really compain about it since the pbcs take care of this issue - and was getting weird charge numbers.

Thanks again,
Mane.

Hi all,

After reading in the forum that the newest version has a fix for non-orthogonal unit cells, I downloaded the source code from cvs and compiled it on our local computer.

I'm using the .cube files generated from a dacapo netCDF file (as described in https://wiki.fysik.dtu.dk/ase/Analysis ...