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

[Bálint Aradi]

Dear Jungyoon Kim,

this kind of error usually happens, if an unphysical geometry is 
encountered. Looking at your output, and especially the suspiciously 
high MD temperature, something is probably seriously wrong with your 
initial geometry. I guess, at the 2nd step you have forces then, which 
bring your system in something unphyisical, for which the electronic 
structure can not be calculated any more (very likely atoms are very 
close to each other at this point?).

Best regards,

Bálint


On 5/29/24 7:15 AM, Jungyoon Kim wrote:
> 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
> 	
> 답장전달
> 반응 추가
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


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