The unit of AECCAR file

[zezhongz]

Hi everyone,

I am wondering what is the unit of AECCAR file once set LAECHG = .TRUE. in the INCAR. I know originally VASP write in e/bohr rudius^3 (which is quite inconvenient as I have to convert to Å everytime) But not sure for the AECCAR file. Anyone has an idea or checked before?

Thanks,
Zezhong

[graeme]

It should be the same as the CHGCAR.

[zezhongz]

Thanks for that information, solved a puzzle during my calculation:)

[zezhongz]

Actually, is it able to change this default unit to e/Å^3 in VASP INCAR? That would save a lot of time for converting afterwards.

[graeme]

I don't think so, but you can use a script to do this as a post-processing step. In our vtstscripts there are several chg?.pl scripts that you can modify to divide every charge value by a the voxel volume.

[zezhongz]

That's very helpful, thanks a lot!