How to output the Cartesian force in 3d-PBC

GULP
1

I am wondering how to output the Cartesian force under 3d-PBC. When I add the “gradient” keyword, there is only internal derivative in the unit of eV in the output file.

Thanks, Wei

2

The easiest way is to add:

output drv my_file_name

and you will get a file with the Cartesian derivatives.

3

Thanks Julian. This works great.