Calculation Utils

This section summary various calculation utils, including the surface energy calculation (0) and electrostatic interaction energy calculation (1), while the usage of the latter can see here. Different tasks are specified by the command number.

surface energy calculation

You can use GVasp calculate the surface energy by the following command:

gvasp calc 0 -c crystal_dir -s slab_dir

where the crystal_dir and slab_dir represent the job directory for the crystal and slab models, respectively.

electrostatic interaction energy calculation

You can use GVasp calculate the electrostatic interaction energy by the following command:

gvasp calc 1 -a atoms -w workdir

where the atoms represents the atoms you want to calculate, and workdir represents the work directory (default is “.”) store the ACF.dat.