I need to get all the eigenvalues at the end of a DOS calculation in DMol3, for this I add 'print eigval_last_it' in my input script.
At the end of the DOS calculations I get something like this:
54 90 0.127424 3.467 1.000 0.127424 3.467 1.000
54 91 0.127836 3.479 1.000 0.127836 3.479 1.000
54 92 0.130052 3.539 1.000 0.130052 3.539 1.000
54 93 0.196456 5.346 0.313 0.196456 5.346 0.313
However, the list of eigenvalues does not seem to contain enough empty bands. How do I include more empty bands with occupancy 0?
Many thanks...
At the end of the DOS calculations I get something like this:
54 90 0.127424 3.467 1.000 0.127424 3.467 1.000
54 91 0.127836 3.479 1.000 0.127836 3.479 1.000
54 92 0.130052 3.539 1.000 0.130052 3.539 1.000
54 93 0.196456 5.346 0.313 0.196456 5.346 0.313
However, the list of eigenvalues does not seem to contain enough empty bands. How do I include more empty bands with occupancy 0?
Many thanks...