[DFTB-Plus-User] Superfluous data for Spin Constants: does not work with full set of values.

[Benjamin Hourahine]

Hello Diego,

the error is due to giving shell resolved spin constants in a calculation that is not shell resolved. For Au, I would suggest enabling ShellResolvedScc = Yes (if the Slater-Koster parameters require this) as the d electrons have quite different response from the sp shells.
You could also either a) only suply the highest occupied atomic orbital spin constant, or b) enable shell resolved spin (but leave the SCC as atom resolved).

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Diego Guedes Sobrinho via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Sent: 27 July 2021 16:06
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Diego Guedes Sobrinho <guedessobrinho at ufpr.br>
Subject: [DFTB-Plus-User] Superfluous data for Spin Constants: does not work with full set of values.

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Dear dftb+ community,

I am trying to calculate a small gold cluster (Au3) with spin polarized by using full spin constants (as reported by Fihey 2015 paper).  However, I'm getting a error as

"-> Superfluous data found.
Path: dftbplusinput/Hamiltonian/DFTB/SpinConstants/Au"

for the spin constant values.

Below, I show my dftb_in.hsd input.
Anyone could help me, please?
Thanks in advance.


Geometry = xyzFormat{
     <<< "initialvesta.xyz"
}

Driver =  LBFGS {
  MovedAtoms = 1:-1
  MaxForceComponent = 1.0E-4
  MaxSteps = 100
  OutputPrefix = "vesta"
  AppendGeometries = No
}

Hamiltonian = DFTB {
  Scc = Yes
  MaxSccIterations = 500
  SccTolerance = 1E-5
  SlaterKosterFiles {
    Au-Au = "auorg-1-1/Au-Au.skf"
  }
  MaxAngularMomentum {
    Au = "d"
 }

 ShellResolvedSpin = Yes
   Filling = Fermi {
        Temperature [K] = 50
   }

Mixer = Anderson {
MixingParameter = 0.1
Generations = 12
InitMixingParameter = 0.1
DynMixingParameters = {
1.0e-2 0.1 # use 0.1 as mixing if more converged that 1.0e-2
# 1.0e-3 0.3 # again, but 1.0e-3
# 1.0e-4 0.5 # and the same
}
DiagonalRescaling = 0.1
  }

SpinPolarisation = Colinear {
UnpairedElectrons = 1.0
RelaxTotalSpin = No
  }
  SpinConstants = {
    Au = {
           -0.01304     -0.01304   -0.00525
           -0.01304     -0.01304   -0.00525
           -0.00525     -0.00525   -0.01082
            }
          }

}
Analysis {
  CalculateForces = Yes
}
ParserOptions {
  ParserVersion = 7
}

--
Prof. Dr. Diego Guedes-Sobrinho
Professor Adjunto em Departamento de Química - UFPR
Centro Politécnico, Setor de Ciências Exatas.
Cx. Postal 19032, CEP 81531-980
Curitiba - PR

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