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6.9 IALLD parameter

Usually IALLD is set to 0: IALLD=0. IALLD must be changed if you want to use the Davidson-block iteration scheme (IALLD=1) or the scheme doing a direct minimization of the Kohn-Sham total energy functional using conjugate gradient techniques (IALLD=2) (see section 7.38). Both algorithms require additional storage for another one (IALLD=1) or two (IALLD=2) sets of wave functions.

Mon Mar 29 10:38:29 MEST 1999