[DFTB-Plus-User] xTB and Electron Dynamics: implemented?
Ricardo Faccio
rfaccio at fq.edu.uy
Wed Mar 9 00:46:56 CET 2022
Dear all
I successfully run a dftb+ calculation with xTB, scf and geometry
optimization. Now I want to proceed with an electron dynamics
calculations but it ends with the following error:
#####
ERROR!
-> SCC calculations are currently required for dynamics
ERROR STOP
######
The input file is copied below, that previously run succesfully with
Hamiltonian = DFTB. Could it be that "ElectronDynamics" is not
implemented in xTB?
Thanks
Ricardo
Geometry = GenFormat {
<<< "geom.out.gen"
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1E-4
MaxSteps = 10000
OutputPrefix = "geom.out"
}
Hamiltonian = xTB { Method = "GFN1-xTB"
Scc = Yes
MaxSccIterations = 200
SccTolerance = 1e-6
KPointsAndWeights = SupercellFolding {
5 0 0
0 5 0
0 0 1
0 0 0
}
}
}
Options {}
ElectronDynamics = {
Steps = 20000
TimeStep [au] = 0.2
Perturbation = Kick {
PolarizationDirection = all
}
FieldStrength [V/A] = 0.001
}
Analysis {
CalculateForces = Yes
}
ParserOptions {
ParserVersion = 10
}
--
-------------------------------------------------------------------------
Dr. Ricardo Faccio
Prof. Titular de Física (Full Prof.)
Mail: Área Física, DETEMA, Facultad de Química,
Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail:rfaccio at fq.edu.uy
Phone: (+598) 2924 9859
(+598) 2929 0648
Fax: (+598) 2924 1906
Web:http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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