diagonalization_method Mauri, Grassmann, or Grassmann_metal
The default is Mauri. It is good for insulators and semiconductors at low temperature. This is the original algorithm in previous versions of Paratec. Grassmann gives similar results with little advantage to either method, comaprisons can be found at http://www.nersc.gov/projects/paratec/METHODS/comp_TE_min.htm http://www.nersc.gov/projects/paratec/METHODS/comp_TE_min.htm. For metallic surfaces and long skinny cells, both of these algorithms suffer problems. The Grassmann metal algorithm was developed to handle these systems. It uses the occupations of the electronic wavefunctions to facilitate the diagonalization. A write-up on this method can be found at http://www.nersc.gov/projects/paratec/METHODS/scf_metal_min.htm http://www.nersc.gov/projects/paratec/METHODS/scf_metal_min.htm.