How can generate cube file for non-cubic lattice? For cubic one by DenChar program it is very easy and straightforward.
I totally agree with you, its straight forward but the problem I’m facing with is the total number of atoms. My initial structure and after DENCHAR run, the number of atoms are different. I’m working on hexagonal boron nitride. If I can get assisted on how to set the parameters for perfect run would be appreciated.
At the moment the Denchar routine is implemented only for orthorhombic cells.
One could transform non-cubic lattice to a orthorhombic supercell, and further perform single point calculation of the new system creating a cube file with Denchar.
sisl (GitHub - zerothi/sisl: Scientific Python toolbox for large scale tight-binding and electronic structure calculations (DFT and NEGF analysis)) allows the creation of non-cubic lattices.
You may have a go with that one?