[DFTB-Plus-User] DFTB-problem

Marci vormar at gmail.com
Wed Oct 24 11:20:58 CEST 2012


Dear hakkim,

Why do think this is a problem? Could you please be a bit more specific?

Anyway, your input seems to correspond to an MD run and not just a
simple "optimization", of couse this can be just a matter of
terminology.

Cheers,
Marton

--
PhD student
Department of Atomic Physics
Budapest University of Technology and Economics

On Wed, Oct 24, 2012 at 11:04 AM, Hakkim Vovusha
<hakkim.vovusha at physics.uu.se> wrote:
> Hi,
>
>  I am doing DFTB calculation for graphene with some hydroxide groups
> (covalently attached). During the optimization hydrogen is flying away from
> the molecule. My input is
>
> Driver = VelocityVerlet {
>   Steps = 20000
>   TimeStep [Femtosecond] = 2.00000000000000
>   Thermostat = Andersen {
>     Temperature [Kelvin] = 300.0
> #    Temperature [Kelvin] = TemperatureProfile {
> #      constant     100    10.0
> #      linear       1000  10.0
> #      constant    19000  10.0
> #      exponential  50     20.0
> #    }
>     ReselectProbability = 0.200000000000000
>     ReselectIndividually = Yes
>   }
>   OutputPrefix = "geo_end"
>   MDRestartFrequency=2
>   MovedAtoms = 1:-1
>   ConvergentForcesOnly=No
> #  Velocities [AA/ps] = {
> #<<< "input.vel"
> #  }
> }
>
> Hamiltonian = DFTB {
> #  SCC = Yes
> #  SCCTolerance = 1e-5
> #  MaxSCCIterations = 1000
>   MaxAngularMomentum = {
>     C = "p"
>     O = "p"
>     H = "s"
>   }
> #  Charge = 0.000000000000000E+000
> #  SpinPolarisation = {}
> #  Eigensolver = Standard {}
> #Mixer = Broyden {
> #    MixingParameter = 0.020000000000000
> #  }
>   Filling = Fermi {
>     Temperature [Kelvin] = 300.00
>   }
>   SlaterKosterFiles = Type2FileNames {
>     Prefix = " "
>     Separator = "-"
>     Suffix = ".skf"
>   }
>   KPointsAndWeights = SupercellFolding {
>    1 0 0
>    0 1 0
>    0 0 1
>    0.0 0.0 0.0
>   }
> }
>
> Options = {
>   WriteAutotestTag = No
>   RandomSeed = 12345
> }
>
> ParserOptions = {
>   ParserVersion = 4
> }
>
> Kindly help in this regard
>
> with regards
> hakkim
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