UT theoretical chemistry code forum

I have now get converged valence electron with increased NGXF. The core electron, however, still not converging with 360 grids in each direction. I guess core charge distribution is not the aim of VASP with PP or PAW methods used. Thus, a full potential method like Wien2K can be for the core in this ...

Hello,

I have calculated total electron density of Aluminium with GGA-PBE in VASP. Both the valence electron and core electron does not seem right, even the calculation is converged (in terms of energy)...Wondering where went wrong. Has anyone run bader on metallic system before that might have any ...

That's very helpful, thanks a lot!

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.

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

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