[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 tests and the issues seem to come
from when "Klines" keyword is included. The error says the charges are not
converged even when they correspond to the previous step. If you remove
Klines, DFTB+ reads the previous charge.

I was wondering if I am missing some extra keywords.... 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 = 1
   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 = {}
 }


El vie, 1 ago 2025 a la(s) 1:54 p.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 tests and the issues seem to come
> from when "Klines" keyword is included. The error says the charges are not
> converged even when they correspond to the previous step. If you remove
> Klines, DFTB+ reads the previous charge.
>
> I was wondering if I am missing some extra keywords.... 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 = 1
>    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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