[DFTB-Plus-User] Reply: Operation failed! during Geometry optimisation (B?lint Aradi)

[Faruq, Muhammad]

Dear Aradi

I have changed only the  MaxSteps = 0 using the same geometry configurations. Its successfully completed the calculation but I have received an warning........Please let me know your suggestion.

WARNING!
-> Fractional coordinates with absolute value greater than one.
Path: dftb_in/Geometry/GenFormat
Line: 1-3 (File: dftb_in.hsd)

WARNING!
-> Automatic Ewald parameter quite small, possibly resulting in
-> very long neighbor lists! You should consider to set the
-> Ewald parameter by hand.
............................................................................................................
Geometry = GenFormat {
  <<< Pd5Si.gen
}
Driver = ConjugateGradient {

  MaxSteps = 0

  OutputPrefix = "Pd5Si_geo"
}

Hamiltonian = DFTB {
  SCC = Yes

  MaxAngularMomentum = {
    Pd = "d"
    Si = "d"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 300
  }

  SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/maf2mpo/FAST_cal_Others/DFTB+/sk/Pd-Si SK_par/"
    Separator = "-"
    Suffix = ".skf"
  }
  KPointsAndWeights = {
    0.0 0.0 0.0 1.0 
  }
  ReadInitialCharges = No
}

Options = {
  WriteEigenvectors = No
  WriteResultsTag = Yes
  WriteDetailedOut = Yes
  WriteBandOut = Yes
}
............................................................................................................

Total Energy:                   38975.7303191449 H
 Total Mermin free energy:       38975.7071814539 H
 Volume:                             0.445761E+05 au^3
 Pressure:                           0.183655E+01 au     0.540331E+14 Pa
 Maximal force component:            0.922109E+04
 
Geometry converged

DFTB+ run finished

..............................................................................................................
Kind regards 
Muhammad Faruq
PhD Researcher, IREET
I-zone, Room-G10 
University of Bolton


Today's Topics:

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----------------------------------------------------------------------

Message: 1
Date: Thu, 18 Feb 2016 08:42:10 +0100
From: B?lint Aradi <aradi at uni-bremen.de>
To: User list for DFTB+ related questions
	<dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Operation failed! during Geometry
	optimisation
Message-ID: <56C575D2.5070309 at uni-bremen.de>
Content-Type: text/plain; charset="utf-8"

Dear Muhammad,

>
> I am having a problem during geometry optimisation of Pd5Si. MD calculation is running ok on the same server. Please suggest me what to do?
> 

Could you take the last geometry and try to do a single point (no geometry optimization) for it? Probably, your geometry got very weird, so that the generalized eigenvalue problem can't be solved any more. If the single point calculation also fails, try to investigate the geometry you have obtanied.

  Best regards,

  B?lint

--
Dr. B?lint Aradi
Bremen Center for Computational Materials Science, University of Bremen http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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