[Octopus-users] Geometry optimisation
Robertson.Burgess at newcastle.edu.au
Tue Sep 21 04:42:03 WEST 2010
Dear octopus users.
I'm performing a geometry optimization on a cluster containing 109 atoms. I ran the program once and it performed two minimization iterations before it just seemed to converge SCF cycle after SCF cycle without doing a minimization iteration.
I then stopped that run, took the structure that it had already minimized to and put that as the new input structure. I then tried to run another geometry optimization run. So far during this run it has completed 17 SCF cycles, but still has not done one minimization iteration. Is there something I'm doing wrong, or something I can change to help the geometry optimization? Here is the contents of my inp file:
LRConvAbsDens = 1e-3
LinearSolverTol = 1e-5
SmearingFunction = fermi_dirac
Smearing = 0.01
University of Newcastle
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