[DFTB-Plus-User] ask for help to enter correct info.

[haniyeh safari]

Dear developer team,

First of all, thank you for developing this practical and fast code that you have provided to us for free. I am trying to import a Mg vacancy defect in MgF2 structure. I have problem with the SpinPolarisation part.i'm sure it is wrong.

I'll be grateful, If you can help me how to enter correct information.
Warm Regards




Geometry = GenFormat {
47 F
  Mg  F

 1  1    0.250000     0.250000     0.250000    
 2  1    0.250000     0.250000     0.750000
 3  1    0.250000     0.750000     0.250000
 4  1    0.250000     0.750000     0.750000
 5  1    0.750000     0.250000     0.250000
 6  1    0.750000     0.250000     0.750000
 7  1    0.750000     0.750000     0.250000
 8  1    0.000000     0.000000     0.000000
 9  1    0.000000     0.000000     0.500000
 10 1    0.000000     0.500000     0.000000
 11 1    0.000000     0.500000     0.500000
 12 1    0.500000     0.000000     0.000000
 13 1    0.500000     0.000000     0.500000
 14 1    0.500000     0.500000     0.000000
 15 1    0.500000     0.500000     0.500000
 16 2    0.337530     0.337530     0.000000
 17 2    0.337530     0.337530     0.500000
 18 2    0.337530     0.837530     0.000000
 19 2    0.337530     0.837530     0.500000
 20 2    0.837530     0.337530     0.000000
 21 2    0.837530     0.337530     0.500000
 22 2    0.837530     0.837530     0.000000
 23 2    0.837530     0.837530     0.500000
 24 2    0.412470     0.087530     0.250000
 25 2    0.412470     0.087530     0.750000
 26 2    0.412470     0.587530     0.250000
 27 2    0.412470     0.587530     0.750000
 28 2    0.912470     0.087530     0.250000
 29 2    0.912470     0.087530     0.750000
 30 2    0.912470     0.587530     0.250000
 31 2    0.912470     0.587530     0.750000
 32 2    0.162470     0.162470     0.000000
 33 2    0.162470     0.162470     0.500000
 34 2    0.162470     0.662470     0.000000
 35 2    0.162470     0.662470     0.500000
 36 2    0.662470     0.162470     0.000000
 37 2    0.662470     0.162470     0.500000
 38 2    0.662470     0.662470     0.000000
 39 2    0.662470     0.662470     0.500000
 40 2    0.087530     0.412470     0.250000
 41 2    0.087530     0.412470     0.750000
 42 2    0.087530     0.912470     0.250000
 43 2    0.087530     0.912470     0.750000
 44 2    0.587530     0.412470     0.250000
 45 2    0.587530     0.412470     0.750000
 46 2    0.587530     0.912470     0.250000
 47 2    0.587530     0.912470     0.750000
 
  0.000000  0.000000  0.000000
  9.388000  0.000000  0.000000
  0.000000  9.388000  0.000000
  0.000000  0.000000  6.189276
 }

Driver = ConjugateGradient {
  MovedAtoms = 1:-1 
  MaxForceComponent = 1E-4
  MaxSteps = 1000
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
SCC = Yes
SCCtolerance = 1.0E-5
MaxSCCIterations =  3000
Mixer = Broyden {}

SpinPolarisation = Colinear {
 UnpairedElectrons = 2.0
 InitialSpins = {
 AtomSpin = {
 Atoms = 1:16
 SpinPerAtom = 0.0
 }
 AtomSpin = {
 Atoms = 17:47
 SpinPerAtom = +1.0
 }
 }}
SpinConstants = {
 F={-0.0146}
 Mg={0.0}
 }

MaxAngularMomentum{
 Mg = "p"
 F = "p"
}

SlaterKosterFiles = {
F-F = "/home/safari/MgF2/slako/F-F.skf"
F-Mg = "/home/safari/MgF2/slako/F-Mg.skf"
Mg-F = "/home/safari/MgF2/slako/Mg-F.skf"
Mg-Mg = "/home/safari/MgF2/slako/Mg-Mg.skf"
}

KPointsAndWeights = SupercellFolding {
    5 0 0
    0 5 0
    0 0 8
    0 0 0.5
  }
  }

Options {}

Analysis {
  CalculateForces = Yes
}

ParserOptions {
  ParserVersion = 7
}




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