[Octopus-users] Problems with TD and Casida

[juzar thingna]

Dear all,
We are running octopus code for a 65 atom cluster (Si29H36). We are
intersted in
doing casida and td calculations. There are a large number of unocc
states....the casida and td calculations are running on 4/8 CPUs for
almost one week and still going on.....should this take that long....
please advise us....The input files are as follows

----------------------------------------------------------------------------------------------
Casida Input file.
----------------------------------------------------------------------------------------------
CalculationMode = casida
Units = eV_Angstrom

radius = 4.0
spacing = 0.32

XYZCoordinates = "si29h36.xyz"

NumberUnoccStates = 150
-----------------------------------------------------------------------------------------------
TD Input file
-----------------------------------------------------------------------------------------------
CalculationMode = td
Units = eV_Angstrom
fromScratch = yes

radius = 4.0
spacing = 0.30

XYZCoordinates = "si29h36.xyz"

TDDeltaStrength = 0.01
TDPolarizationDirection = 1
TDPolarizationEquivAxis = 3

tmax = 30
TDEvolutionMethod = aetrs
TDTimeStep = 0.002
TDMaximumIter = tmax/TDTimeStep
SpecEnergyStep = 0.001
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