[DFTB-Plus-User] Failure in diagonalisation routine DSYGVR

[Jungyoon Kim]

Hi all,

I'm currently trying to do SCC-DFTB NVT MD simulations.
Unfortunately, the calculation was failed with this error :


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

***  Geometry step: 2

 iSCC Total electronic   Diff electronic      SCC error
    1   -0.23259089E+03    0.00000000E+00    0.53764967E+00
    2   -0.27063312E+03   -0.38042230E+02    0.43113745E+00
    3   -0.27064824E+03   -0.15120311E-01    0.12942984E+00
    4   -0.27064266E+03    0.55771487E-02    0.11346507E+00
    5   -0.27065918E+03   -0.16524719E-01    0.78607192E-01
    6   -0.27066028E+03   -0.10932004E-02    0.42746437E-01
    7   -0.27066044E+03   -0.16809919E-03    0.25335717E-01
    8   -0.27066047E+03   -0.26514960E-04    0.58747631E-02
    9   -0.27066040E+03    0.73216544E-04    0.14439062E-02
   10   -0.27066034E+03    0.62802498E-04    0.80454294E-03
   11   -0.27066033E+03    0.84361088E-05    0.33010731E-03
   12   -0.27066034E+03   -0.99345070E-05    0.24382867E-03
   13   -0.27066034E+03   -0.22057095E-05    0.51966315E-04
   14   -0.27066034E+03    0.17399407E-05    0.27541209E-04
   15   -0.27066034E+03   -0.53144510E-06    0.84890399E-05

Total Energy:                     -266.0198878865 H        -7238.7695 eV
Extrapolated to 0K:               -266.0203072997 H        -7238.7809 eV
Total Mermin free energy:         -266.0207267129 H        -7238.7923 eV
Force related energy:             -266.0207267129 H        -7238.7923 eV

Volume:                              0.674833E+04 au^3   0.100000E+04 A^3
Electronic Temperature:              0.0031668153 H         1000.0000 K
MD Temperature:                      0.3078518889 H        97211.8218 K
MD Kinetic Energy:                  32.7862261702 H          892.1586 eV
Total MD Energy:                  -233.2345005427 H        -6346.6337 eV
Pressure:                           -0.115897E-03 au    -0.340981E+10 Pa
Gibbs free energy including KE:   -233.2345005427 H        -6346.6337 eV

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

***  Geometry step: 3

 iSCC Total electronic   Diff electronic      SCC error
ERROR!
-> Failure in diagonalisation routine DSYGVR, unable to complete Cholesky
factorization of B    368



I wonder why this error came out and if there is any workaround.

Here is my input file. :

Geometry = GenFormat {
<<< "2tp-test-5.gen"
}

Hamiltonian = DFTB {
   SCC = Yes
   MaxAngularMomentum = {
    H = "s"
    C = "p"
    N = "p"
    S = "d"
   }
   SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/jyoon/DFTBp_input/SK-File/mio-1-1/"
    Separator = "-"
    Suffix = ".skf"
    LowerCaseTypeName = No
   }
   SpinPolarization = {
    collinear = {
    UnpairedElectrons = 2
    }
   }
   SpinConstants = {
  H  {
    -0.0717
  }
  C  {
    -0.0227
  }
  N  {
    -0.0255
  }
  S  {
    -3.1592
  }
}
  KPointsAndWeights = {
  0 0 0 1.0
  }
#  Filling = Fermi {
#  Temperature [Kelvin] = 2000
#  }
}

Driver = VelocityVerlet{
  TimeStep [fs] = 0.5
  Thermostat = NoseHoover {
    Temperature [Kelvin] = 1000
    ChainLength = 10
    CouplingStrength [cm^-1] = 3200
    AdaptFillingTemp = Yes
  }
  Steps = 20000
  MovedAtoms = 1:-1
  MDRestartFrequency = 5
  OutputPrefix = "2tp-test-5-out"
}
  Options = {
  RandomSeed = 0
  }
Analysis { CalculateForces = Yes }
ParserOptions { ParserVersion = 10 }
Parallel { UseOmpThreads = Yes }


Thank you.

Best regards,
Jungyoon Kim
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