Hello all, I am symulating amorphous silicon structures with a (10.9368, 54.8781, 54.8781) supercell. Recently I am starting to have the following notes:
NOTE: orbital pair 1 9636 (at least) is multiply connected. NOTE: Your COOP/COHP analysis might be affected by folding. mpiexec: killing job... And obviously the calculation crashes. The only thing I found on the "orbital pair" note regards the "The auxiliary supercell" that I am not using! Could anybody tell me what is the meaning of this note and why it is crashing my calculations? I anyway guess it must be some odd overlapping of atom orbitals due to some numerical problem with the supercell, If so any clue on how to go from the orbital numbers, 1 and 9636 in this case, to the atoms? Thanks for any help, Luigi.
