Charge Related

This section solve the charge related tasks, such as chgsum, chgsplit and transform the CHGCAR to *.grd file.

Charge Sum

Charge Sum meaning sum to CHARGE file to CHGCAR_sum, i.e. AECCAR0 + AECCAR2 = CHGCAR_sum.

The command is:

gvasp sum

Charge Split

Charge Split meaning split CHGCAR file to CHGCAR_tot and CHGCAR_mag, i.e. CHGCAR -> CHGCAR_tot + CHGCAR_mag.

The command is:

gvasp split

Generate Grd File

*.grd can be load by Material Studio, so GVasp provide the transform from CHGCAR_mag to it.

The command is:

gvasp grd [-n/--name NAME] [-d/--DenCut DENCUT]

• name parameter specify the output name of *.grd, default is vasp.grd.

• DenCut parameter specify the cutoff density (set it can decrease the size of grd file), default is 250.

Note

More detailed information about loading grd file in Material Studio can see here.