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

[Deepti Verma]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170418/1d4a57c8/attachment.htm>