[DFTB-Plus-User] band structure issues

[Oscar A. Douglas-Gallardo]

Hi!

I am having problems reproducing some basic calculations on the "recipes"
section of DFTB+ tutorial  by using the newest version of DFTB+.(24.01)

After computing the SCC charge (the first part of the tutorial) to get the
band structure, It seem that the program is not reading the previous charge
to run the calculation. I did a couple of test and the issues seen to come
from when Klines keyword is included. The error says the charge are not
converged even when they correspond to the previous step. If you remove
Klines, DFTB+ read perfectly the previous charge.

I was wondering if I am missing some extra keyword.... I have pasted below
part of my dftb_in.hsd input where I deleted my own skf path

I hope someone can guide me
All the best,

Oscar Douglas


Hamiltonian = DFTB {
   Scc = Yes
   SccTolerance = 1E-7
   MaxSccIterations = 1000
   ShellResolvedScc = No
   Charge = 0.0
   SpinPolarisation = {}
   Mixer = Broyden {}
   SlaterKosterFiles = Type2FileNames {
     Prefix = "/../.../my_own_path_was_removed_from_here"
     Separator = "-"
     Suffix = ".skf"
     LowerCaseTypeName = No
   }
   MaxAngularMomentum = {
     Ti = "d"
     O = "p"
   }
   KPointsAndWeights = Klines {
    1   0.5   0.5  -0.5
   20   0.0   0.0   0.0
   45   0.0   0.0   0.5
   10   0.25  0.25  0.25
   }
   ElectricField = {}
   Solver = DivideAndConquer {}
   ReadInitialCharges = Yes
   Dispersion = {}
 }
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