[DFTB-Plus-User] Restart TDDFTB

[toufik esssakhri]

Dear Prof Hourahine,
Here is the last lines of the output file

***  Geometry step: 0

 iSCC Total electronic   Diff electronic      SCC error
 iSCC Total electronic   Diff electronic      SCC error
    1   -0.52153361E+03    0.00000000E+00    0.90384983E-03
    1   -0.52153361E+03    0.00000000E+00    0.90384983E-03
>> Charges saved for restart in charges.bin
>> Charges saved for restart in charges.bin

I attached my input file:
The supercell contains 348 atoms


####
Geometry = xyzFormat {
  <<< geom.xyz
}
####
Hamiltonian = DFTB {
  Scc = Yes
  SccTolerance = 1e-3
  MaxSCCIterations = 1000
  Mixer = Broyden {
    MixingParameter = 0.2
  }
  SlaterKosterFiles = Type2FileNames {
  Prefix = "/home/dftbplus-20.1/ob2-1-1/base/"
  Separator = "-"
  Suffix = ".skf"
  }
  MaxAngularMomentum {
    C = "p"
    H = "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 300
  }
  RangeSeparated = LC {
    Screening = MatrixBased{}
  }
}
####
ExcitedState {
  Casida {
    NrOfExcitations = 100
    StateOfInterest = -1
    Symmetry = Singlet
    WriteTransitions = Yes
    WriteTransitionDipole = Yes
  }
}
####
Analysis {}
####
OPtions {WriteDetailedOut = Yes}
####
ParserOptions {ParserVersion = 8}
####

Thank you
T.

________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Ben Hourahine <benjamin.hourahine at strath.ac.uk>
Envoyé : vendredi 27 novembre 2020 11:37
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Objet : Re: [DFTB-Plus-User] Restart TDDFTB


Hello Toufik,


could you give some more details?


Is this a calculation for a specific excited states of a static structure, or are you optimizing/performing dynamics in the excited state, or calculating multiple excitation energies? Also, at which stage did the calculation halt (during ground state self-consistency or the Casida calculation)?


Reagrds


Ben


On 27/11/2020 09:08, toufik esssakhri wrote:

Dear all,

I am writing to kindly ask how to restart TDDFTB calculations (Casida tag with Range Separated functional). I am using DFTB+ 20.1 version.

Best regards,
Toufik




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        Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
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          107 Rottenrow, Glasgow G4 0NG, UK.
  +44 141 548 2325, benjamin.hourahine at strath.ac.uk<mailto:benjamin.hourahine at strath.ac.uk>

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