Anonymous @ on
Symmetry of p-states changes with the resolution of the mesh
I am running a pyramidal standard structure (no change from defaults, just chose pyramidal shape). In the simulation result the 2 p-type orbitals are aligned with the diagonal of the pyramid. Seems ok with me, though I would have expected them to align with x and y since one of the dimensions on these axes is slightly larger than the other.
When I decrease the lattice spacing to 0.25nm the two p states seem to hybridize and begin to form a ring. When I chose 0.15nm then I see the 2 states align themselves according to the 2 principal axes as I would have expected in the first place.
I find this curious…. any suggestions?