Error when running defect calculation

GULP
1

Hello,

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.

Thanks

Shoieb

2

Hi Shoieb,
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.
Thanks,

Julian

3

MoTe2_2atoms-gulp.gin (687 Bytes)
Out_MoTe2_2atoms.text (28.6 KB)
Hi Julian,
Above are my input file and the output file that is being generated. Any suggestion will be largely helpful.

Thanks
Shoieb

4

Also, this is the parameters file. I forgot to attach that.
potential_parameters.txt (652 Bytes)

5

Hi Shoieb,
Thanks for providing the files. The bug has now been fixed if you download
the latest tar file for gulp-6.0.
Regards,

Julian

6

Thanks Julian, I will try the new version and let you know how it goes.

7

Dear Julian,

The problem has been solved with the latest version of GULP. Many thanks for your help.

Best
Shoieb