Charge Density

Charge Density calculation is another important task, you can also use GVasp to handle its inputs.

Likewise the optimization task, run the command (need a *.xsd file):

gvasp submit chg

From finished job

Meantime, you can also start a chg task from a finished job which has the CONTCAR file, and the GVasp will auto generate the inputs for this task, just run the following command:

gvasp submit chg -C/--continuous

Note

This feature is also support for the wf and dos tasks.

open analysis option

If you want to apply the bader calculation, chgsplit and transform CHGCAR_mag to grd after the charge calculation, you can run the following command:

gvasp submit chg -a/--analysis

and the mentioned task will be performed in one task.

Important

Make sure you add bader in your PATH environment.

apply sequential task

If you finally want to perform the charge optimization, we recommend you use the following command:

gvasp submit chg -s/--sequential

and the task will perform the optimization and charge calculation in a sequential task.

Note

Sequential task also support the low and analysis options.

Other arguments

Note

More information of other arguments can be seen in optimization task.