The ABINIT Users Mailing List ( CLOSED )

[jzwanzig@dal.ca]

Dear Colleagues,

When using the "prtkpt = 1" option to view suggestions for the kpt grid, the 
ending summary includes the value of the "merit_factor". I've read through 
the source code where this is calculated but am still a little unclear as to 
how to intrepret it. Does the merit_factor indicate that any grid with a 
higher merit factor will be more accurate than any grid with a lower merit 
factor, regardless of the associated values of nkpt or kptrlen, or does it 
mean that, for a two grids with similar values of kptrlen, the one with the 
higher merit factor will be better? Somehow I would have thought that 
physically kptrlen would be the most important indicator of grid quality, but 
that some grids, due to symmetry, achieve a given kptrlen more efficiently 
than others. Any comments on these issues would be helpful. Thanks much--

Joe Zwanziger