The unit of AECCAR file

Bader charge density analysis

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zezhongz
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Joined: Mon Jan 11, 2016 11:11 pm

The unit of AECCAR file

Post by 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
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Re: The unit of AECCAR file

Post by graeme »

It should be the same as the CHGCAR.
zezhongz
Posts: 6
Joined: Mon Jan 11, 2016 11:11 pm

Re: The unit of AECCAR file

Post by zezhongz »

Thanks for that information, solved a puzzle during my calculation:)
zezhongz
Posts: 6
Joined: Mon Jan 11, 2016 11:11 pm

Re: The unit of AECCAR file

Post by 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
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Re: The unit of AECCAR file

Post by 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
Posts: 6
Joined: Mon Jan 11, 2016 11:11 pm

Re: The unit of AECCAR file

Post by zezhongz »

That's very helpful, thanks a lot!
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