[DFTB-Plus-User] band structure issues

[Oscar A. Douglas-Gallardo]

Hi,

following my previous post ....

 MaxSccIterations = 1

was used,

sorry

El jue, 26 jun 2025 a la(s) 9:36 a.m., Oscar A. Douglas-Gallardo (
oadoug at gmail.com) escribió:

> 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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