[DFTB-Plus-User] Use of "Identity" line in Detailed.xml by Waveplot

Ben Hourahine benjamin.hourahine at strath.ac.uk
Sat Mar 12 10:22:28 CET 2016


the integer identity value is used as a test for whether the suplied
binary eigenvector file is the expected one. This value is stored inside
the eigenvec.bin file when generated by dftb+, and is based on a
reasonably unique run ID for that specific calculation.

The value you have seems to be for a long integer. It should be less
than huge(integer), which for the machine I'm in front of now is
2147483647 (so 2^31 - 1) for default gfortran settings. If instead
kind(8) integers (or compilation with gfortran -finteger-4-integer-8)
huge is 9223372036854775807 (i.e. 2^63 - 1).

The value in your file is close to 2^62, which is too long for a 32 bit
integer to store it. The behavior you are getting is consistent with
using different compiler options when building dftb+ and waveplot, where
dftb+ was built with a longer default integer representation.

Try the code below using exactly the same compiler and options used for
building dftb+ and waveplot, and this might show the difference.

program test_digits
  implicit none
  integer         :: i = 12345
  integer(kind=8) :: li = 12345
  print *, digits(i), huge(i)
  print *, digits(li), huge(li)
end program test_digits



On 12/03/16 00:08, Kim, Joon (LT) wrote:
> Dear DFTB+ users,
> I am attempting to use waveplot to visualize the molecular orbitals for a DFTB optimized system.
> However, I am getting the following error when calling waveplot:
> ================================================================================
>      WAVEPLOT  0.3
> ================================================================================
> Interpreting input file 'waveplot_in.hsd'
> --------------------------------------------------------------------------------
> -> Invalid integer value
> Path: detailedout/identity
> I assume that it references the following lines in detailed.xml:
> <?xml version="1.0" ?>
> <detailedout>
>  <identity>5681100164660461569
>  </identity>
> As the detailed.xml file is auto-generated by DFTB, and the type appears to be an integer, I am unsure what the problem is.
> Any help would be greatly appreciated.
> J. Kim
> M.S. Student, Applied Physics
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


      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

More information about the DFTB-Plus-User mailing list