[Octopus-users] Segmentation Fault with TD run.
juzar18 at gmail.com
Thu Oct 22 10:52:04 WEST 2009
I'm calculating the optical spectra of some Hydrogenated Silicon clusters.
The ground state calculations show no errors but when I perform a TD run it
gives me a segmentation fault. One of the inp files is as below. I guess the
problem is the spacing value of 0.16 which I suppose is too small. Is this
thought process right? or is there some other mistake I'm making?
CalculationMode = td
Units = eV_Angstrom
fromScratch = yes
radius = 8.0
spacing = 0.16
XYZCoordinates = "si8.xyz"
TDDeltaStrength = 0.01
TDPolarizationDirection = 1
TDPolarizationEquivAxis = 3
tmax = 30
TDEvolutionMethod = aetrs
#TDExponentialMethod = lanczos
TDTimeStep = 0.002
TDMaximumIter = tmax/TDTimeStep
SpecEnergyStep = 0.001
"At the end of all our searching we will arrive at the place we began and
know it for the first time."
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