Dear Camps,
Please note that an argument is going on for decades about how to
calculate atomic charges. Different methods/schemes give different
results, each is giving better/worse results for different
applications. It is recommended to check how well each performs at
your actual problem and cho
Hello,
I am using Denchar to plot the spin density. I want to plot it in a supercell
of 10x1x1, but I found that the maximum number of unit cells is limited by
5x1x1 in my case. I found that this information is read from .PLD file and it
looks like the internal auxiliary supercell (which also h
