[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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