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

[Bálint Aradi]

Dear Facundo,

First of all, the WriteHsdInput field has nothing to do with your 
diagonalization problem, it merely controls, whether the updated/parsed 
input file is written or not.

As for your problem: At a first glance, your geometry seems to be OK. I 
don't know, which SK-set you use, but the problem may also arise, if you 
specify the wrong angular momentum for a given element.

Best regards,

Bálint


On 04.01.23 15:23, Facundo Pereyra wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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