[DFTB-Plus-User] Band Structure Issues

[Bálint Aradi]

Dear Oscar,

please note, that when calculating the band structure (and using the 
KLines option), the charges indeed are not converged as

* you use (read in) the charges obtained with a different k-point set

* you make only one SCC-step so you do not even try to reach 
self-consistency.

So, it seems to be OK and logical, what you get. (Maybe we should change 
the final message in those cases to cause less confusions...)

Best regards,

Bálint

On 8/1/25 7:54 PM, Oscar A. Douglas-Gallardo wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

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