EXCITING Activity
Status: Beta
Brought to you by:
exciting
I'm currently using Exciting to plot the charge densities of CsAu with plot3d, but when I try doing the bader charge analysis in Critic2 with the plot3d grid file the electron population for Cs and Au doesn't make any sense, their sum is around 1470 when it's supposed to be 134, although other information (like the volume of the primitive cell and number of atoms) is correct. Apparently working with a grid generated by an all-electron method is not good for integrating bader basins. Does anyone know...
Is there a way that I can stop the calculation on the first SCF and get the density output files for non-interacting atoms? Thank you!