[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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