[DFTB-Plus-User] Use of "Identity" line in Detailed.xml by Waveplot
Kim, Joon (LT)
jkim1 at nps.edu
Sat Mar 12 01:08:06 CET 2016
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'
--------------------------------------------------------------------------------
ERROR!
-> 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
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