[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 19, Issue 1

[范果红]

In your input file, you set  MaxSCCIterations = 1, so after one iteration when the
scc loop is still not converged (SCCTolerance = 1.0e-5,the diff is still
0.72663710E-02), the scc loop have to stop. So it gives this warning. To get rid
of this, I think you can set  MaxSCCIterations to a bigger number. Such as
MaxSCCIterations = 100 . 



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>To: dftb-plus-user at dftb-plus.info
>Subject: DFTB-Plus-User Digest, Vol 19, Issue 1
>Date:Thu, 23 Jul 2009 12:00:01 +0200
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> Today's Topics:
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>    1. SCC convergence problem (yangming)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 23 Jul 2009 09:42:29 +0000
> From: yangming <ming_young at msn.com>
> Subject: [DFTB-Plus-User] SCC convergence problem
> To: <dftb-plus-user at dftb-plus.info>
> Message-ID: <COL105-W109AF0FD4A1CBDE32D271CFD180 at phx.gbl>
> 
> 
> Dear All,
> 
>  
> 
> I am a beginner of DFTB+. Currently, I use DFTB+ to calculate ZnO band
structure, and got a warning message as following:
> 
>  
> 
>
********************************************************************************
> ** Geometry step:    0
>
********************************************************************************
> 
>   iSCC Total electronic   Diff electronic      SCC error
>     1   -0.15653001E+02    0.00000000E+00    0.72663710E-02
> 
>  Total Energy:                         -15.519984
>  Total Mermin free energy:             -15.519984
> WARNING!
> -> SCC is NOT converged, maximal iterations exceeded
> 
>  
> 
> ________________
> 
>  
> 
> Any one there help me to fix this problem? All comments are highly appreciated.
> 
>  
> 
> Thanks.
> 
>  
> 
> Kevin
> 
> _____________________________
> 
>  
> 
> The input parameters for calculating this band structure is: 
> 
>  
> 
> Geometry = GenFormat {
>      4  S
>  Zn  O
>     1 1      0.10584444      1.78119521      0.07906531
>     2 2      0.10773915      1.78010232      1.89484115
>     3 1      1.48962855      0.98224506      2.65866079
>     4 2      1.48773384      0.98333796      4.47443662
>       0.00000000      0.00000000      0.00000000
>       2.76344027     -1.59547299      0.00000000
>       0.00000000      3.19094597      0.00000000
>       0.00000000      0.00000000      5.15919095
> }
> Driver = {}
> Hamiltonian = DFTB {
>   SCC = Yes
>   SCCTolerance = 1.0e-5
>   MaxSCCIterations = 1
>   Mixer = Broyden {
>     MixingParameter = 0.2
>     CachedIterations = -1
>     InverseJacobiWeight = 1.000000000000000E-002
>     MinimalWeight = 1.00000000000000
>     MaximalWeight = 100000.000000000
>     WeightFactor = 1.000000000000000E-002
>   }
>   KPointsAndWeights = KLines {
> 1 0.0 0.0 0.5
> 30 -0.333333 0.66666667 0.5
> 30 -0.333333 0.66666667 0.0
> 30 0.0 0.0 0.0
> 30 0.0 0.5 0.0
>   }
>   SlaterKosterFiles = {
>     Zn-Zn = "Zn-Zn.skf" #(these parameters are from znorg-0-1 set)
>     Zn-O  = "Zn-O.skf"
>     O-Zn  = "O-Zn.skf"
>     O-O   = "O-O.skf"
>   }
>   MaxAngularMomentum = {
>     Zn = "d"
>     O  = "p"
>   }
>   Charge = 0.0
>   SpinPolarisation = {}
>   Filling = Fermi {
>     Temperature = 1.000000000000000E-008
>     IndependentKFilling = No
>   }
>   ElectricField = {}
>   OrbitalResolvedSCC = No
>   ReadInitialCharges = Yes
>   Eigensolver = DivideAndConquer {}
>   OldSKInterpolation = No
>   OrbitalPotential = {}
>   Dispersion = {}
> }
> ParserOptions = {
>   ParserVersion = 3
>   WriteHSDInput = Yes
>   WriteXMLInput = No
>   StopAfterParsing = No
> }
> Options = {
>   WriteEigenvectors = Yes
>   WriteAutotestTag = No
>   WriteDetailedXML = Yes
>   WriteResultsTag = Yes
>   WriteDetailedOut = Yes
>   WriteBandOut = Yes
>   AtomResolvedEnergies = Yes
>   RestartFrequency = 0
>   RandomSeed = 0
>   CalculateForces = No
> }
> 
> 
> The input parameters of static calculations to get the ground state charge
density is :
> 
>  
> 
> Geometry = GenFormat {
>         4  S
>  Zn  O
>     1 1      0.10584444      1.78119521      0.07906531
>     2 2      0.10773915      1.78010232      1.89484115
>     3 1      1.48962855      0.98224506      2.65866079
>     4 2      1.48773384      0.98333796      4.47443662
>       0.00000000      0.00000000      0.00000000
>       2.76344027     -1.59547299      0.00000000
>       0.00000000      3.19094597      0.00000000
>       0.00000000      0.00000000      5.15919095
> }
> Driver =  {}
> Hamiltonian = DFTB {
>   SCC = Yes
>   SCCTolerance = 1.0e-5
>   KPointsAndWeights = SupercellFolding {
> 9 0 0
> 0  9 0
> 0  0 6
> 0.0 0.0 0.5
>   }
>   SlaterKosterFiles = {
>     Zn-Zn = "Zn-Zn.skf"
>     Zn-O  = "Zn-O.skf"
>     O-Zn  = "O-Zn.skf"
>     O-O   = "O-O.skf"
>   }
>   MaxAngularMomentum = {
>     Zn = "d"
>     O  = "p"
>   }
>   Charge = 0.0
>  }
> 
> 
>  
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