[DFTB-Plus-User] Scalapack operation failed! ppotrf in scalafx_ppotrf_dcomplex

[Facundo Pereyra]

Dear DFTB+ users,

I have a problem to optimize a system of 32 Pt (the gen file is at the end
of the email).
I am getting this error at the beginning of the optimization:

--------------------------------------------------------------------------------
***  Geometry step: 0, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error
Scalapack operation failed!
ppotrf in scalafx_ppotrf_dcomplex
Info: 40
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG

--------------------------------------------------------------------------------
I read the previous thread where this kind of situation happened, and the
problem could be due to the proximity of the atoms or something related to
the sk file. I have discarded these issues, because with the same geometry
and skf I optimize the system using gamess program.

I tried including "WriteHSDInput = No" like mentioned in another post but
it didn't work for me.

Any help will be appreciated.

Best regards,
Facundo

#######################
Gen file.

32 S
Pt
     1   1   1.1271356357E+01   1.6269045597E+00   1.4584221206E+01
     2   1   2.8178813565E+00   1.6269045597E+00   1.4584221206E+01
     3   1   5.6357063565E+00   1.6269045597E+00   1.4584221206E+01
     4   1   8.4535313565E+00   1.6269045597E+00   1.4584221206E+01
     5   1   1.2680268856E+01   4.0672125931E+00   1.4584221206E+01
     6   1   4.2267938565E+00   4.0672125931E+00   1.4584221206E+01
     7   1   7.0446188565E+00   4.0672125931E+00   1.4584221206E+01
     8   1   9.8624438565E+00   4.0672125931E+00   1.4584221206E+01
     9   1   1.4089181356E+01   6.5075206266E+00   1.4584221206E+01
    10   1   5.6357063565E+00   6.5075206266E+00   1.4584221206E+01
    11   1   8.4535313565E+00   6.5075206266E+00   1.4584221206E+01
    12   1   1.1271356357E+01   6.5075206266E+00   1.4584221206E+01
    13   1   1.5498093857E+01   8.9478286600E+00   1.4584221206E+01
    14   1   7.0446188565E+00   8.9478286600E+00   1.4584221206E+01
    15   1   9.8624438565E+00   8.9478286600E+00   1.4584221206E+01
    16   1   1.2680268856E+01   8.9478286600E+00   1.4584221206E+01
    17   1   1.6903459954E+01   9.7612300000E+00   1.6903459954E+01
    18   1   8.4534750000E+00   9.7612300000E+00   1.6903459954E+01
    19   1   1.1271356357E+01   9.7612300000E+00   1.6903459954E+01
    20   1   1.4089181356E+01   9.7612300000E+00   1.6903459954E+01
    21   1   1.2680212500E+01   2.4403080334E+00   1.6903459954E+01
    22   1   4.2267375000E+00   2.4403080334E+00   1.6903459954E+01
    23   1   7.0445625000E+00   2.4403080334E+00   1.6903459954E+01
    24   1   9.8623875000E+00   2.4403080334E+00   1.6903459954E+01
    25   1   1.4089181356E+01   4.8806160668E+00   1.6903459954E+01
    26   1   5.6356500000E+00   4.8806160668E+00   1.6903459954E+01
    27   1   8.4534750000E+00   4.8806160668E+00   1.6903459954E+01
    28   1   1.1271300000E+01   4.8806160668E+00   1.6903459954E+01
    29   1   1.5498093857E+01   7.3209241003E+00   1.6903459954E+01
    30   1   7.0445625000E+00   7.3209241003E+00   1.6903459954E+01
    31   1   9.8623875000E+00   7.3209241003E+00   1.6903459954E+01
    32   1   1.2680212500E+01   7.3209241003E+00   1.6903459954E+01
0.000000000    0.000000000 0.000000000
11.2713003159        0.0000000000         0.0000000000
    5.6356501579         9.7612324072         0.0000000000
    0.0000000000         0.0000000000        26.9022006989
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