I am getting the following error message when running a vacancy defect calculation in GULP:
"At line 141 of file …/resetx0rv.F90
Fortran runtime error: Index ‘19’ of dimension 1 of array ‘iopt’ above upper bound of 18"
I am not that familiar with FORTRAN. Any pointers to why this error is happening and how to resolve the issue will be massively helpful.
Obviously this is something that shouldn’t happen & so no reason you need to try to understand the Fortran error. If you can post your input file then I’ll look into this.
MoTe2_2atoms-gulp.gin (687 Bytes)
Out_MoTe2_2atoms.text (28.6 KB)
Above are my input file and the output file that is being generated. Any suggestion will be largely helpful.
Also, this is the parameters file. I forgot to attach that.
potential_parameters.txt (652 Bytes)
Thanks for providing the files. The bug has now been fixed if you download
the latest tar file for gulp-6.0.
Thanks Julian, I will try the new version and let you know how it goes.
The problem has been solved with the latest version of GULP. Many thanks for your help.