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

Seung Mi Lee seungmi.lee at kriss.re.kr
Tue Dec 30 08:07:43 CET 2008


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 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20081230/7c62bea1/attachment-0001.htm 


More information about the DFTB-Plus-User mailing list