[DFTB-Plus-User] Error: Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B 46

[Lachlan Oberg]

Hello,


I am currently trying to run a basic band structure calculation for a periodic silicon 2-atom PUC with spin orbit coupling. My dftb_in.hsd file reads as:

Geometry = GenFormat {
    2  F
 Si
    1 1    0 0 0
    2 1    0.25 0.25 0.25
    0 0 0
    2.715               2.715                0
    0                  2.715                2.715
    2.715                0                   2.715
}

Driver = ConjugateGradient {
  MovedAtoms = Si
  MaxForceComponent = 1E-4
  MaxSteps = 100
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-5
  SlaterKosterFiles {
    Si-Si = "Si-Si.skf"
  }
  MaxAngularMomentum {
    Si = "d"
  }
SpinOrbit = {
Si [eV] = {0 0.044 0}
}
KPointsAndWeights = {  # 2x2x2 MP-scheme
0.25 0.25 0.25   1.0
0.25 0.25 -0.25   1.0
0.25 -0.25 0.25   1.0
0.25 -0.25 -0.25   1.0
}
}

Regardless of the spin coupling constants I enter (with the exception of non-zero values for the s orbital), I obtain the following error after 10 geometry steps:

-> Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B     46

Any ideas on what I can do to fix this? For reference, I am using the si-band parameter set.
Changing to the pbc parameter set, geometry convergence DOES occur. However, after sampling along the k-lines L - G - X and using dp_bands, I obtain the error:

  File "/apps/dftbp/1.3.1/lib/python2.7/site-packages/dptools/bandout.py", line 69, in fromfile
    nkpt = len(eigvalarrays) / nspin
ZeroDivisionError: integer division or modulo by zero

I assume this means I have to set nspin /= 0 somewhere, but I cannot figure out how to do so.

Kind regards,
Lachlan Oberg

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