UT theoretical chemistry code forum

Thanks a lot Prof Henkelman.

The issue has been fixed. It turned out to be a row major vs colum major array indexing issue.

I 'added' the core charges by making gaussian chargeballs at the ionic sites. However, I'm still getting an excess amount of charge on the surface atoms. Here is the new cube file: (in .txt form)

Thanks a lot
Deniz

Here is a cube file that I generated from a Li surface slab. The problem here is more dramatic than that of Li2O. There are 9 layers and the x and y directions have pbc. The bader charges (running with -vac 1e-5) end up only on the two surface atoms (top and bottom of the slab).

I uploaded is as ...

I haven't been able to upload the cube file (its ~4.5 MB). Gives the error: Sorry, the board attachment quota has been reached.

The top of the cube file is (Li2S primitive cell):


#Gaussian cube file generated from output.
#
3 0.0 0.0 0.0
64 0.0 0.0836597501039 0.0836597501039
64 0.0836597501039 ...

Hello everyone,

We have our own dft code that I want to interface with Bader. I wrote a simple script that outputs a .cube file for bader to read. The cube file looks ok, but I am getting nonsensical results.

It might be related to boundary conditions. I don't know how boundary conditions are done ...