[DFTB-Plus-User] Failure to open external file of charge data
Mat Toliday
djlets2004 at yahoo.co.uk
Mon Feb 24 16:35:39 CET 2020
Hello,For the setting
ReadInitialCharges = Yesyou must have the file 'charges.bin' in the same location as the dftb_in.hsd file.
On Monday, 24 February 2020, 16:27:09 CET, toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:
#yiv7632341893 P {margin-top:0;margin-bottom:0;}Dear all,
I am trying to do TDDFT calculations. I followed the manual to prepare the input file,when I execute the program, I get the following error:
Failure to open external file of charge data.
I attached the input file
Geometry = GenFormat {
<<< geo.gen
}
Hamiltonian = DFTB {
Scc = Yes
SccTolerance = 1e-3
MaxSCCIterations = 10000
ReadInitialCharges = Yes
Mixer = Broyden {
MixingParameter = 0.1
CachedIterations = -1
InverseJacobiWeight = 1e-3
MinimalWeight = 1
MaximalWeight = 10000
WeightFactor = 1e-2
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/bin/dftb+/pbc-0-3/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
MaxAngularMomentum = {
C = "p"
H = "s"
}
Filling = Fermi {
Temperature [Kelvin] = 300
IndependentKFilling = No
}
KPointsAndWeights {
0.0 0.0 0.0 1.0
}
SpinPolarisation = {}
ElectricField = {}
}Driver = {}
# TDDFTB
ExcitedState = Casida {
NrOfExcitations = 10
StateOfInterest = 2
Symmetry = Singlet
WriteTransitions = Yes
WriteSPTransitions = Yes
EnergyWindow = 0.00
OscillatorWindow = 0.00
# WriteMulliken = Yes # available for StateOfInterest non zero
# WriteCoefficients = Yes # available for StateOfInterest non zero
# WriteEigenvectors = Yes # available for StateOfInterest non zero
WriteXplusY = Yes
WriteTransitionDipole = Yes
WriteStatusArnoldi = Yes
TestArnoldi = Yes
}
#
Analysis = {
WriteEigenvectors = Yes
MullikenAnalysis = Yes
ProjectStates = {}
WriteBandOut = Yes
}
Options = {
WriteAutotestTag = Yes
WriteDetailedOut = Yes
RestartFrequency = 20
RandomSeed = 0
}
ParserOptions = {
ParserVersion = 5
WriteHSDInput = Yes
}
Any suggestions?
Best Regards
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