[gpaw-users] odd SCF convergence behavior

[Nichols A. Romero]

Hi,

Here is the input file in question.
http://en.pastebin.ca/1973390

The SCF cycle is well-behaved at 64 MPI tasks,
http://en.pastebin.ca/1973391

but is poorly behaved at 32 MPI tasks. 
http://en.pastebin.ca/1973392

Is there a simple way to explain this difference?

This behavior is present irregardless of using
GS or Jacobi for the poisson solver?


-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
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