[Octopus-users] Geometry optimisation

[Robertson Burgess]

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:


calculationmode=go

units=2
%species
'Au'|196.9666|spec_ps_psf|79|3|0
'P'|30.974|spec_ps_psf|15|3|0
'H'|1.0079|spec_ps_psf|1|3|0
'Cl'|35.453|spec_ps_psf|17|3|0
%

extrastates=25

XYZCoordinates='struct.txt'

ConvAbsEv=1e-4
EigensolverFinalTolerance=1.e-13
EigensolverInitTolerance=1.e-8
BoxShape=3

Radius=3.5



SpinComponents=1
Spacing=0.20
TypeOfMixing=2
What2Mix=1


periodicdimensions=0

LRConvAbsDens = 1e-3
LinearSolverTol = 1e-5
Mixing=0.2
ParallelizationStrategy=1

OutputHow= xcrysden

NumberUnoccStates=5

SmearingFunction = fermi_dirac
Smearing = 0.01

MaximumIter=50

OutputBandsGnuplotMode=yes
DOSEnergyMin=-100
DOSEnergyMax=0
DOSEnergyPoints=1000
DOSGamma=0.3

GOMethod=cg_bfgs2

TDDeltaStrength=0.01
TDPolarizationDirection=2
TDPolarizationEquivAxes=1

TDExponentialMethod=lanczos
TDExpOrder=100

tmax=30
TDEvolutionMethod= aetrs
TDTimeStep =0.004
#TDMaximumIter=10
TDMaximumIter=tmax/TDTimeStep


Thanks,
Bob Burgess
University of Newcastle