[DFTB-Plus-User] no error message, but stopped.

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue Dec 30 20:08:20 CET 2008


Hello Seung Mi Lee,

could you send me the dftb_pin.hsd file that the code generates when you
run it as well as the total standard out that the code prints?

Additionally what is the source of your Ni-Ni file? The trans3d set is
intended for use in organometallic compounds, not bulk metals. Further,
depending on the Slater-Koster file, you might want to use the orbitally
resolved Hamiltonian instead of the default non-resolved case.

As a general point about this type of periodic calculation, using only
the gamma point k-point sampling is probably insufficient to run either
surfaces or metals. So once you have this example running, performing
convergence tests on the sampling grid is rather important.

Regards

Ben

Seung Mi Lee wrote:
> Dear DFTB users,
> 
>  
> 
> I wonder what to do when I cannot see any error message but job stopped.
> 
> I am trying to optimize Ni(111) surface with 500 atoms, but keep failing
> without any error message.
> 
> (using snapshot version, downloaded excutable file)
> 
> What shall I do?
> 
>  
> 
> Also, I wonder if following setting is okay for Ni.
> 
> ----------------------
> 
> Hamiltonian = DFTB {
> 
>   SCC = Yes
> 
>   SCCTolerance = 1.0e-5
> 
>   MaxSCCIterations = 1000
> 
>   Mixer = Broyden {
> 
>     MixingParameter = 0.2
> 
>   }
> 
>   SlaterKosterFiles = {
> 
>     Ni-Ni = "Ni-Ni.skf"
> 
>   }
> 
>   MaxAngularMomentum = {
> 
>     Ni = "d"
> 
>   }
> 
>  KPointsAndWeights = SupercellFolding {
> 
>     1   0   0
> 
>     0   1   0
> 
>     0   0   1
> 
>     0.5 0.5 0.5
> 
>   }
> 
>   Charge = 0.0
> 
>   SpinPolarisation = {}
> 
>   Filling = MethfesselPaxton {
> 
>     Temperature [Kelvin] = 1000.0
> 
>     Order = 2
> 
>   }
> 
> }
> 
> -------------------------
> 
>  
> 
> Thank you in advance!
> 
>  
> 
> With best wishes,
> 
> Seungmi
> 
>  
> 
> ---------------------------------------------------------
> 
> Seung Mi Lee, Ph. D
> 
> Senior Researcher
> 
> Korea Research Institute of Standards and Science (KRISS)
> 
> 1 Doryong-dong, Yuseong-gu, Daejeon 305-340, Korea
> 
> Tel: +82-42-868-5780    Fax: +82-42-868-5047 
> 
>  
> 

-- 
     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263



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