UT theoretical chemistry code forum

Dear all, I'm working on e-phonon calculations using ABINIT for a 2H-TaS₂ structure with 6 atoms per unit cell. I've attached a Gaussian CUBE file (converted from the output density using cut3d). I’m running into some issues with visualizing Bader surfaces in VESTA: 1) When using the ‘all_atom’ opti ...