Calculation Utils

This section summary various calculation utils, including the surface energy calculation (0), electrostatic interaction energy calculation (1) and thermo-correction (2), while the usage of task 1 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.

Thermo-correction

You can use GVasp perform the thermo-correction by the following command:

gvasp calc 2 -t temperature

where the temperature represents the temperature you want to consider, default is 298.15 K.