[DFTB-Plus-User] How to apply periodic condition

[Faiza Nazar]

Hello Everyone
I want to apply periodic conditions but every time I get some errors. I
don"t understand where I am making a mistake? Could anyone help me please.

Geometry = {
  xyzFormat {
  <<< 'xtbopt.xyz'
  }
}

Driver = ConjugateGradient {
LatticeOpt = Yes
Isotropic = Yes
}

Hamiltonian = xTB {
  Method = "GFN2-xTB"
}

KPointsAndWeights = SuperCellFolding {
  4   0   0
  0   4   0
  0   0   1
  0.5 0.5 0.0
}

Reading input file 'dftb_in.hsd'
Parser version: 12

--------------------------------------------------------------------------------

WARNING!
-> This driver is deprecated and will be removed in future versions.
Please use the GeometryOptimisation driver instead.
Path: dftbplusinput/Driver/ConjugateGradient
Line: 7-10 (File: dftb_in.hsd)

WARNING!
-> The following 1 node(s) have been ignored by the parser:
(1)
Path: dftbplusinput/KPointsAndWeights
Line: 16-21 (File: dftb_in.hsd)

ERROR!
-> Code halting due to the presence of errors in dftb_in file.

Thanks in advance

*Faiza Nazar*
*Ph.D. Research Scholar (Theoretical and Computational Chemistry)*
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