[Octopus-users] Does the "cg poisson solver" work?

Na Sai nsai at physics.ucsd.edu
Wed Dec 22 20:27:45 WET 2004


Hi,

Sorry to send this again, but my first message was incomplete due to a
email screw-up.

Does anybody know if the "cg" method of the PoissonSolver work in any
situation? The eigenvalues start to look crazy at the second scf step
already. I tried a simple example as below, and it still does not work. Is
there any parameter that I should pay attention to in order to use this
method?

verbose = 30
DebugLevel = 15
SystemName = "3D"
CalculationMode = gs_start
Units = "eVA"

%Species
  "Na"|23.0|11|"tm2"|0|0
%

%Coordinates
 "Na"  | 0 | 0 | 0 | no
%

BoxShape = minimum
Radius  = 4.6
Spacing = 0.3

PoissonSolver = 5


Thanks,

Na Sai



More information about the Octopus-users mailing list