[DFTB-Plus-User] MPI-DFTB+ problems in running code

[Ben Hourahine]

Hi Deepti,

The problem is due to the lattice step changing the geometry to produce
atomic arrangements where the overlap matrix becomes non-positive
definite. What happens if you limit the magnitude of the lattice
changes? Add the line

MaxLatticeStep =  1E-3

to the Driver = ConjugateGradient {} block.

Regards

Ben

On 18/04/17 21:36, Deepti Verma wrote:
> Hi,
>
> I was trying to run the mpi version of dftb+ code. I noticed that the
> code runs for 02:30 to 03:00 mins and stops running.
>
> My input is:
> Geometry = GenFormat {
> <<<“Si_O_bulk.gen”
> #Contains total of 288 atoms (Si or O)
> #The structure was relaxed without SCC. 
>
> }
> Driver = ConjugateGradient {
>  MaxSteps = 1000
>  MaxForceComponent = 1.0e-3
>  LatticeOpt = Yes
>  FixAngles = Yes
>  AppendGeometries = Yes
> }
> Hamiltonian = DFTB {
> SCC = Yes
> SCCtolerance = 1.0e-5
> MaxSCCIterations = 10000
>  MaxAngularMomentum = {
>     Si = "d"
>     O = "p"
>   }
>  Filling = Fermi {
>     Temperature [Kelvin] = 0.0
>   }
>   SlaterKosterFiles = {
>   O-O = "./O-O.skf"
>   Si-Si = "./Si-Si.skf"
>   Si-O = "./Si-O.skf"
>   O-Si = "./O-Si.skf"
>   }
>   KPointsAndWeights  = SupercellFolding {
>         2       0       0
>         0       1       0
>         0       0       2
>         0.5     0.0     0.5
>   }
>   EwaldParameter = 0.200000000000000E+000
> }
> Options = {
> }
>
> ParserOptions = {
>   ParserVersion = 4
> }
>
>
>
> I get following as output:
>
> It runs perfectly till Geometry step: 3, Lattice step: 0
> and while calculating Geometry step: 4, Lattice step: 1
>
> It gives out errors
>
> MAXNEIGHBORS: 2561
>   iSCC Total electronic   Diff electronic      SCC error
> Operation failed!
> ppotrf in scalafx_ppotrf_dcomplex
> Info: 993
> Operation failed!
> ppotrf in scalafx_ppotrf_dcomplex
> Info: 993
> . . . repeated multiple times
>
> It looks like there is something inside the code that is checking and
> when it sees an issue quits. Is anyone familiar with this part of the
> code and error?
>
> Thank You,
> Deepti
>
>
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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/14 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

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