[DFTB-Plus-User] the code does not work when nxvv > nxov
Benjamin Hourahine
benjamin.hourahine at strath.ac.uk
Fri Mar 4 17:59:04 CET 2016
Hello,
the version of the TD code I have access to has commented out this test, as this is only an issue for cases where the state of interest is above the maximum number of empty states included in the Casida equations. I would suggest editing that test out also (but I don't know the history of the source code you have, since this is not yet part of an official release).
Regards
Ben
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
2013/4 THE Awards Entrepreneurial University of the Year
2012/13 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] on behalf of 陈顺伟 [csw at csrc.ac.cn]
Sent: 02 March 2016 14:21
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: [DFTB-Plus-User] the code does not work when nxvv > nxov
Dear all,
When I use TD-DFTB method doing Excited-state structure optimization. This error happens:sorry, the code does not work when nxvv > nxov. Could someone please tell me the reason? Thanks very much. Following is my control file:
Geometry=GenFormat{
<<<"in.gen"
}
Driver = SteepestDescent {
MovedAtoms = 1:-1
MaxForceComponent = 1.0e-6
MaxSteps = 2000
OutputPrefix = "geom_out"
# LatticeOpt = No
# FixAngles = Yes
# FixLengths = {Yes Yes No}
# Pressure [Pa] = 1E+6
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-7
MaxSCCIterations = 1000
ReadinitialCharges = No
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
Dispersion = LennardJones {
Parameters = UFFParameters {}
}
MaxAngularMomentum = {
Si = "d"
H = "s"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/temp/pbc-0-3/"
Separator = "-"
Suffix =".skf"
# LowerCaseTypeName = Yes
}
LinearResponse = {
NrOfExcitations = 100 # Gives the number of the solving states
StateOfInterest = 1
Symmetry = singlet #singlet excited state and triplet states both are calculated
HubbardDerivatives = {
Si = 0.2332555 0.2619625
H = 0.3471 0.4919
}
}
}
Options = {
#CalculateForces = yes
}
ParserOptions = {
ParserVersion = 4
}
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