[DFTB-Plus-User] Failure on MD run
bigcontinent
bigcontinent at 163.com
Wed Apr 20 05:55:29 CEST 2011
Hi, everyone
I would like to run an MD simulation of C60 using DFTB+, but I get the following message,
********************************************************************************
** Geometry step: 3
********************************************************************************
iSCC Total electronic Diff electronic SCC error
ERROR!
-> Failure in diagonalisation routine dsygvd, non-positive definite overlap! Minor 1 responsible.
My investigated sytem is C60 and temperature is set to 300K, using Berendsen ensemble .
My INPUT
Driver = VelocityVerlet{
Steps = 2500000 # Number of MD steps to perform
TimeStep [Femtosecond] = 0.2 # Time step in femtoseconds
OutputPrefix = "last"
Thermostat = Berendsen {
Temperature [Kelvin] = 300.0
CouplingStrength = 500.0
}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-5
MaxSCCIterations = 1000
Mixer = Broyden {
MixingParameter = 0.2
}
SlaterKosterFiles = {
C-C = "C-C.skf"
}
MaxAngularMomentum = {
C = "p"
}
Charge = 0.0
SpinPolarisation = {}
Filling = Fermi {
Temperature [Kelvin] = 300.0
}
}
Options = {}
ParserOptions = {
ParserVersion = 3
}
Please give me some advices.
Thank you very much
2011-04-20
bigcontinent
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